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 2dgm_1_A 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 KL 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 0.000 176.596 176.600 -0.007 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 4 K N 1.395 121.791 120.400 -0.007 0.000 2.063 4 K HA -0.156 4.148 4.320 -0.027 0.000 0.208 4 K C 1.882 178.474 176.600 -0.012 0.000 1.048 4 K CA 2.042 58.323 56.287 -0.009 0.000 0.928 4 K CB 0.034 32.529 32.500 -0.008 0.000 0.713 4 K HN 0.207 nan 8.250 nan 0.000 0.442 5 Q N 0.421 120.214 119.800 -0.013 0.000 2.061 5 Q HA -0.143 4.180 4.340 -0.027 0.000 0.204 5 Q C 1.928 177.918 176.000 -0.017 0.000 0.984 5 Q CA 1.661 57.453 55.803 -0.017 0.000 0.846 5 Q CB -0.365 28.364 28.738 -0.015 0.000 0.902 5 Q HN 0.225 nan 8.270 nan 0.000 0.421 6 V N -0.433 119.473 119.914 -0.013 0.000 2.626 6 V HA -0.228 3.876 4.120 -0.027 0.000 0.252 6 V C 1.742 177.828 176.094 -0.012 0.000 1.067 6 V CA 2.234 64.527 62.300 -0.012 0.000 1.081 6 V CB -0.402 31.416 31.823 -0.009 0.000 0.686 6 V HN 0.492 nan 8.190 nan 0.000 0.468 7 T N -0.104 114.443 114.554 -0.011 0.000 2.737 7 T HA -0.140 4.194 4.350 -0.027 0.000 0.265 7 T C 1.565 176.257 174.700 -0.013 0.000 1.038 7 T CA 1.691 63.785 62.100 -0.010 0.000 1.144 7 T CB -0.337 68.526 68.868 -0.009 0.000 0.866 7 T HN 0.535 nan 8.240 nan 0.000 0.434 8 D N 0.977 121.367 120.400 -0.017 0.000 2.178 8 D HA -0.029 4.595 4.640 -0.027 0.000 0.202 8 D C 1.976 178.262 176.300 -0.023 0.000 0.974 8 D CA 0.453 54.440 54.000 -0.021 0.000 0.841 8 D CB -0.389 40.395 40.800 -0.027 0.000 0.953 8 D HN 0.184 nan 8.370 nan 0.000 0.478 9 L N 1.062 122.271 121.223 -0.023 0.000 2.093 9 L HA -0.072 4.252 4.340 -0.027 0.000 0.208 9 L C 2.226 179.085 176.870 -0.018 0.000 1.085 9 L CA 1.517 56.344 54.840 -0.023 0.000 0.755 9 L CB -0.406 41.641 42.059 -0.020 0.000 0.904 9 L HN -0.147 nan 8.230 nan 0.000 0.435 10 R N -1.078 119.413 120.500 -0.015 0.000 2.091 10 R HA -0.146 4.178 4.340 -0.027 0.000 0.238 10 R C 2.172 178.465 176.300 -0.013 0.000 1.136 10 R CA 1.756 57.849 56.100 -0.012 0.000 0.959 10 R CB -0.245 30.050 30.300 -0.009 0.000 0.856 10 R HN 0.431 nan 8.270 nan 0.000 0.437 11 S N 0.706 116.398 115.700 -0.013 0.000 2.382 11 S HA -0.103 4.351 4.470 -0.027 0.000 0.228 11 S C 1.602 176.192 174.600 -0.017 0.000 1.027 11 S CA 1.014 59.206 58.200 -0.013 0.000 0.991 11 S CB -0.143 63.050 63.200 -0.012 0.000 0.823 11 S HN 0.393 nan 8.310 nan 0.000 0.469 12 E N 0.585 120.772 120.200 -0.021 0.000 2.118 12 E HA -0.152 4.182 4.350 -0.027 0.000 0.195 12 E C 2.053 178.639 176.600 -0.023 0.000 0.992 12 E CA 0.893 57.278 56.400 -0.025 0.000 0.804 12 E CB -0.205 29.477 29.700 -0.029 0.000 0.741 12 E HN 0.343 nan 8.360 nan 0.000 0.458 13 L N 0.151 121.363 121.223 -0.020 0.000 2.095 13 L HA -0.056 4.268 4.340 -0.027 0.000 0.204 13 L C 2.026 178.886 176.870 -0.017 0.000 1.080 13 L CA 1.357 56.186 54.840 -0.018 0.000 0.759 13 L CB -0.059 41.991 42.059 -0.015 0.000 0.914 13 L HN 0.024 nan 8.230 nan 0.000 0.439 14 L N -1.171 120.043 121.223 -0.014 0.000 2.463 14 L HA 0.138 4.461 4.340 -0.027 0.000 0.219 14 L C 0.179 177.043 176.870 -0.010 0.000 1.088 14 L CA -0.394 54.439 54.840 -0.011 0.000 0.849 14 L CB -0.400 41.654 42.059 -0.007 0.000 1.012 14 L HN 0.115 nan 8.230 nan 0.000 0.468 15 D N 1.327 121.720 120.400 -0.012 0.000 2.449 15 D HA 0.044 4.668 4.640 -0.027 0.000 0.236 15 D C 0.587 176.878 176.300 -0.016 0.000 1.149 15 D CA 0.266 54.260 54.000 -0.010 0.000 0.878 15 D CB 0.850 41.643 40.800 -0.012 0.000 1.198 15 D HN 0.096 nan 8.370 nan 0.000 0.446 16 S N 1.360 117.057 115.700 -0.004 0.000 2.634 16 S HA 0.140 4.594 4.470 -0.027 0.000 0.261 16 S C 1.249 175.815 174.600 -0.056 0.000 1.271 16 S CA -0.692 57.504 58.200 -0.008 0.000 0.985 16 S CB 1.408 64.630 63.200 0.037 0.000 0.968 16 S HN 0.545 nan 8.310 nan 0.000 0.568 17 R N -0.378 120.047 120.500 -0.126 0.000 2.103 17 R HA -0.099 4.224 4.340 -0.027 0.000 0.242 17 R C 1.236 177.250 176.300 -0.476 0.000 1.142 17 R CA 1.863 57.760 56.100 -0.338 0.000 0.960 17 R CB -0.429 29.566 30.300 -0.508 0.000 0.858 17 R HN 0.746 nan 8.270 nan 0.000 0.439 18 F N -1.512 118.446 119.950 0.014 0.000 2.754 18 F HA 0.289 4.798 4.527 -0.030 0.000 0.297 18 F C 2.006 177.810 175.800 0.006 0.000 1.122 18 F CA 0.594 58.601 58.000 0.011 0.000 1.400 18 F CB 0.410 39.417 39.000 0.012 0.000 1.117 18 F HN 0.142 nan 8.300 nan 0.000 0.587 19 G N -0.214 108.651 108.800 0.108 0.000 2.986 19 G HA2 0.311 4.255 3.960 -0.027 0.000 0.213 19 G HA3 0.311 4.255 3.960 -0.027 0.000 0.213 19 G C 0.743 175.660 174.900 0.028 0.000 1.156 19 G CA 0.330 45.472 45.100 0.070 0.000 0.763 19 G HN 0.304 nan 8.290 nan 0.000 0.547 20 A N 0.435 123.254 122.820 -0.002 0.000 2.498 20 A HA 0.356 4.660 4.320 -0.027 0.000 0.239 20 A C 1.487 179.066 177.584 -0.009 0.000 1.068 20 A CA 0.342 52.367 52.037 -0.020 0.000 0.766 20 A CB 0.499 19.469 19.000 -0.051 0.000 1.003 20 A HN 0.294 nan 8.150 nan 0.000 0.497 21 K N 1.247 121.640 120.400 -0.012 0.000 2.097 21 K HA -0.138 4.166 4.320 -0.027 0.000 0.206 21 K C 1.883 178.476 176.600 -0.011 0.000 1.049 21 K CA 1.804 58.086 56.287 -0.008 0.000 0.933 21 K CB -0.140 32.352 32.500 -0.014 0.000 0.717 21 K HN 0.855 nan 8.250 nan 0.000 0.442 22 S N 0.117 115.805 115.700 -0.020 0.000 2.555 22 S HA -0.084 4.370 4.470 -0.027 0.000 0.230 22 S C 1.511 176.100 174.600 -0.019 0.000 0.978 22 S CA 0.541 58.729 58.200 -0.020 0.000 0.934 22 S CB -0.156 63.027 63.200 -0.027 0.000 0.766 22 S HN 0.454 nan 8.310 nan 0.000 0.533 23 I N 1.808 122.368 120.570 -0.016 0.000 3.974 23 I HA 0.180 4.333 4.170 -0.027 0.000 0.334 23 I C 1.339 177.472 176.117 0.026 0.000 1.437 23 I CA 0.170 61.467 61.300 -0.005 0.000 1.113 23 I CB 0.250 38.231 38.000 -0.031 0.000 1.063 23 I HN 0.435 nan 8.210 nan 0.000 0.400 24 S N -0.952 114.760 115.700 0.019 0.000 2.575 24 S HA 0.107 4.561 4.470 -0.027 0.000 0.215 24 S C 0.816 175.427 174.600 0.018 0.000 0.966 24 S CA 0.133 58.348 58.200 0.025 0.000 0.911 24 S CB -0.588 62.623 63.200 0.019 0.000 0.780 24 S HN 0.472 nan 8.310 nan 0.000 0.514 25 T N -0.852 113.710 114.554 0.013 0.000 2.907 25 T HA 0.700 5.034 4.350 -0.027 0.000 0.290 25 T C -0.211 174.492 174.700 0.005 0.000 1.066 25 T CA -1.077 61.028 62.100 0.008 0.000 1.012 25 T CB 0.833 69.704 68.868 0.005 0.000 1.184 25 T HN 0.179 nan 8.240 nan 0.000 0.522 26 I N 1.823 122.394 120.570 0.002 0.000 2.588 26 I HA 0.419 4.572 4.170 -0.027 0.000 0.283 26 I C 1.259 177.369 176.117 -0.012 0.000 1.119 26 I CA -0.712 60.586 61.300 -0.004 0.000 1.419 26 I CB 0.738 38.735 38.000 -0.004 0.000 1.394 26 I HN 0.939 nan 8.210 nan 0.000 0.562 27 A N 5.126 127.934 122.820 -0.020 0.000 2.498 27 A HA 0.076 4.379 4.320 -0.027 0.000 0.239 27 A C 0.214 177.776 177.584 -0.037 0.000 1.068 27 A CA -0.237 51.780 52.037 -0.033 0.000 0.766 27 A CB 0.153 19.127 19.000 -0.044 0.000 1.003 27 A HN 0.728 nan 8.150 nan 0.000 0.497 28 E N 0.887 121.058 120.200 -0.047 0.000 2.414 28 E HA 0.191 4.525 4.350 -0.027 0.000 0.263 28 E C 0.833 177.401 176.600 -0.053 0.000 1.000 28 E CA 1.109 57.479 56.400 -0.050 0.000 0.914 28 E CB 0.378 30.036 29.700 -0.070 0.000 0.948 28 E HN 0.663 nan 8.360 nan 0.000 0.444 29 S N 2.754 118.431 115.700 -0.038 0.000 2.817 29 S HA 0.260 4.714 4.470 -0.027 0.000 0.262 29 S C 0.721 175.308 174.600 -0.021 0.000 1.051 29 S CA -0.436 57.744 58.200 -0.033 0.000 1.185 29 S CB 0.272 63.456 63.200 -0.026 0.000 1.152 29 S HN 0.429 nan 8.310 nan 0.000 0.653 30 K N 0.608 120.998 120.400 -0.016 0.000 2.362 30 K HA 0.373 4.677 4.320 -0.027 0.000 0.203 30 K C 0.380 176.987 176.600 0.012 0.000 1.198 30 K CA 0.128 56.414 56.287 -0.002 0.000 0.908 30 K CB 0.564 33.064 32.500 -0.000 0.000 1.236 30 K HN 0.166 nan 8.250 nan 0.000 0.487 31 R N 0.111 120.618 120.500 0.011 0.000 2.892 31 R HA 0.293 4.617 4.340 -0.027 0.000 0.265 31 R C -1.016 175.315 176.300 0.052 0.000 1.025 31 R CA -0.884 55.244 56.100 0.046 0.000 0.982 31 R CB 1.103 31.429 30.300 0.044 0.000 1.185 31 R HN -0.121 nan 8.270 nan 0.000 0.484 32 F N 2.595 122.532 119.950 -0.022 0.000 2.543 32 F HA 0.172 4.683 4.527 -0.027 0.000 0.375 32 F C -1.608 174.175 175.800 -0.029 0.000 1.075 32 F CA -1.295 56.691 58.000 -0.023 0.000 1.225 32 F CB 0.495 39.480 39.000 -0.025 0.000 1.099 32 F HN 0.262 nan 8.300 nan 0.000 0.561 33 P HA -0.048 nan 4.420 nan 0.000 0.266 33 P C 0.241 177.544 177.300 0.005 0.000 1.195 33 P CA -0.078 62.943 63.100 -0.132 0.000 0.768 33 P CB 0.748 32.309 31.700 -0.230 0.000 0.838 34 L N 3.349 124.546 121.223 -0.044 0.000 2.084 34 L HA 0.076 4.399 4.340 -0.027 0.000 0.202 34 L C 0.873 177.618 176.870 -0.209 0.000 1.074 34 L CA 1.594 56.343 54.840 -0.150 0.000 0.757 34 L CB -0.598 41.269 42.059 -0.320 0.000 0.918 34 L HN 0.373 nan 8.230 nan 0.000 0.444 35 H N 0.111 119.196 119.070 0.025 0.000 2.508 35 H HA 0.291 4.830 4.556 -0.028 0.000 0.344 35 H C -0.605 174.727 175.328 0.007 0.000 1.192 35 H CA -0.667 55.391 56.048 0.017 0.000 1.290 35 H CB 0.859 30.625 29.762 0.007 0.000 1.571 35 H HN 0.213 nan 8.280 nan 0.000 0.555 36 E N 1.200 121.501 120.200 0.168 0.000 2.343 36 E HA 0.307 4.641 4.350 -0.027 0.000 0.269 36 E C -0.412 176.222 176.600 0.058 0.000 1.047 36 E CA -0.468 55.981 56.400 0.082 0.000 0.874 36 E CB 0.714 30.455 29.700 0.069 0.000 1.033 36 E HN 0.479 nan 8.360 nan 0.000 0.409 37 M N 1.348 120.963 119.600 0.026 0.000 2.631 37 M HA 0.517 4.980 4.480 -0.027 0.000 0.288 37 M C -0.863 175.434 176.300 -0.004 0.000 1.260 37 M CA -1.002 54.302 55.300 0.007 0.000 0.842 37 M CB 1.719 34.320 32.600 0.002 0.000 1.743 37 M HN 0.169 nan 8.290 nan 0.000 0.461 38 R N 1.742 122.233 120.500 -0.015 0.000 2.486 38 R HA -0.038 4.286 4.340 -0.027 0.000 0.303 38 R C 0.372 176.664 176.300 -0.013 0.000 0.958 38 R CA 0.915 57.004 56.100 -0.020 0.000 1.077 38 R CB 0.047 30.328 30.300 -0.032 0.000 0.921 38 R HN 0.891 nan 8.270 nan 0.000 0.406 39 D N 2.124 122.518 120.400 -0.009 0.000 2.149 39 D HA -0.253 4.371 4.640 -0.027 0.000 0.198 39 D C 1.042 177.355 176.300 0.022 0.000 0.990 39 D CA 1.638 55.639 54.000 0.003 0.000 0.839 39 D CB 0.014 40.807 40.800 -0.012 0.000 0.948 39 D HN 0.636 nan 8.370 nan 0.000 0.460 40 D N 1.175 121.573 120.400 -0.002 0.000 2.144 40 D HA -0.157 4.467 4.640 -0.027 0.000 0.200 40 D C 2.205 178.519 176.300 0.022 0.000 0.978 40 D CA 0.795 54.804 54.000 0.015 0.000 0.833 40 D CB -0.683 40.097 40.800 -0.033 0.000 0.961 40 D HN 0.346 nan 8.370 nan 0.000 0.470 41 V N 1.486 121.381 119.914 -0.033 0.000 2.358 41 V HA -0.160 3.943 4.120 -0.027 0.000 0.246 41 V C 2.913 178.988 176.094 -0.032 0.000 1.047 41 V CA 1.701 63.960 62.300 -0.068 0.000 1.035 41 V CB -0.943 30.835 31.823 -0.075 0.000 0.658 41 V HN 0.373 nan 8.190 nan 0.000 0.452 42 A N -0.229 122.591 122.820 0.000 0.000 1.877 42 A HA -0.248 4.056 4.320 -0.027 0.000 0.216 42 A C 2.122 179.715 177.584 0.015 0.000 1.186 42 A CA 2.114 54.151 52.037 0.000 0.000 0.620 42 A CB -0.719 18.288 19.000 0.011 0.000 0.822 42 A HN 0.525 nan 8.150 nan 0.000 0.443 43 F N 0.468 120.378 119.950 -0.067 0.000 2.075 43 F HA -0.189 4.325 4.527 -0.021 0.000 0.297 43 F C 2.438 178.197 175.800 -0.067 0.000 1.113 43 F CA 2.354 60.315 58.000 -0.064 0.000 1.218 43 F CB -0.536 38.430 39.000 -0.058 0.000 0.984 43 F HN 0.294 nan 8.300 nan 0.000 0.472 44 Q N 0.995 120.764 119.800 -0.053 0.000 2.077 44 Q HA -0.215 4.109 4.340 -0.027 0.000 0.206 44 Q C 2.128 178.024 176.000 -0.173 0.000 0.989 44 Q CA 2.632 58.358 55.803 -0.127 0.000 0.853 44 Q CB -0.698 27.995 28.738 -0.074 0.000 0.907 44 Q HN 0.655 nan 8.270 nan 0.000 0.418 45 I N -0.339 120.156 120.570 -0.125 0.000 2.163 45 I HA -0.309 3.845 4.170 -0.027 0.000 0.243 45 I C 2.155 178.174 176.117 -0.164 0.000 1.085 45 I CA 1.336 62.579 61.300 -0.096 0.000 1.347 45 I CB -0.367 37.592 38.000 -0.069 0.000 1.044 45 I HN 0.260 nan 8.210 nan 0.000 0.408 46 I N 0.586 121.020 120.570 -0.228 0.000 2.252 46 I HA -0.299 3.854 4.170 -0.027 0.000 0.245 46 I C 2.343 178.232 176.117 -0.381 0.000 1.102 46 I CA 1.669 62.813 61.300 -0.261 0.000 1.385 46 I CB -0.591 37.267 38.000 -0.236 0.000 1.064 46 I HN 0.329 nan 8.210 nan 0.000 0.414 47 N N 1.225 119.573 118.700 -0.586 0.000 2.061 47 N HA -0.244 4.480 4.740 -0.027 0.000 0.193 47 N C 1.473 176.587 175.510 -0.660 0.000 1.030 47 N CA 1.953 54.595 53.050 -0.679 0.000 0.856 47 N CB -0.027 37.951 38.487 -0.848 0.000 1.023 47 N HN 0.198 nan 8.380 nan 0.000 0.424 48 D N 0.205 120.348 120.400 -0.429 0.000 2.117 48 D HA -0.119 4.505 4.640 -0.027 0.000 0.198 48 D C 1.652 177.816 176.300 -0.228 0.000 0.982 48 D CA 0.860 54.688 54.000 -0.286 0.000 0.828 48 D CB -0.366 40.445 40.800 0.019 0.000 0.967 48 D HN 0.497 nan 8.370 nan 0.000 0.464 49 E N 0.277 120.366 120.200 -0.187 0.000 2.118 49 E HA -0.122 4.212 4.350 -0.027 0.000 0.195 49 E C 2.184 178.700 176.600 -0.140 0.000 0.992 49 E CA 0.387 56.717 56.400 -0.118 0.000 0.804 49 E CB -0.115 29.520 29.700 -0.108 0.000 0.741 49 E HN 0.291 nan 8.360 nan 0.000 0.458 50 L N 0.265 121.336 121.223 -0.253 0.000 2.450 50 L HA -0.175 4.148 4.340 -0.027 0.000 0.224 50 L C 1.779 178.563 176.870 -0.144 0.000 1.149 50 L CA 0.495 55.204 54.840 -0.219 0.000 0.816 50 L CB -0.315 41.580 42.059 -0.274 0.000 0.932 50 L HN 0.182 nan 8.230 nan 0.000 0.449 51 Y N -0.942 119.329 120.300 -0.048 0.000 2.421 51 Y HA -0.139 4.392 4.550 -0.031 0.000 0.292 51 Y C 2.106 177.985 175.900 -0.035 0.000 1.136 51 Y CA 0.318 58.395 58.100 -0.039 0.000 1.255 51 Y CB -0.185 38.252 38.460 -0.037 0.000 0.991 51 Y HN 0.095 nan 8.280 nan 0.000 0.552 52 L N -0.040 121.240 121.223 0.094 0.000 2.610 52 L HA -0.107 4.216 4.340 -0.027 0.000 0.232 52 L C 1.098 177.983 176.870 0.024 0.000 1.149 52 L CA 1.222 56.090 54.840 0.046 0.000 0.872 52 L CB -0.755 41.316 42.059 0.020 0.000 0.992 52 L HN 0.192 nan 8.230 nan 0.000 0.447 53 D N 0.020 120.432 120.400 0.021 0.000 2.277 53 D HA 0.136 4.759 4.640 -0.027 0.000 0.208 53 D C 1.450 177.762 176.300 0.020 0.000 0.962 53 D CA 0.986 54.992 54.000 0.009 0.000 0.865 53 D CB 0.569 41.367 40.800 -0.004 0.000 0.939 53 D HN 0.356 nan 8.370 nan 0.000 0.510 54 G N 0.505 109.327 108.800 0.037 0.000 2.627 54 G HA2 -0.229 3.715 3.960 -0.027 0.000 0.214 54 G HA3 -0.229 3.715 3.960 -0.027 0.000 0.214 54 G C -0.421 174.497 174.900 0.031 0.000 1.331 54 G CA -0.486 44.628 45.100 0.024 0.000 0.891 54 G HN 0.236 nan 8.290 nan 0.000 0.539 55 N N 0.962 119.668 118.700 0.011 0.000 2.437 55 N HA 0.593 5.317 4.740 -0.027 0.000 0.259 55 N C 1.302 176.839 175.510 0.045 0.000 0.983 55 N CA 0.626 53.691 53.050 0.025 0.000 0.937 55 N CB 1.358 39.844 38.487 -0.002 0.000 1.122 55 N HN 1.188 nan 8.380 nan 0.000 0.499 56 A N 4.796 127.653 122.820 0.060 0.000 1.940 56 A HA -0.141 4.162 4.320 -0.027 0.000 0.219 56 A C 1.945 179.594 177.584 0.108 0.000 1.176 56 A CA 1.075 53.153 52.037 0.068 0.000 0.631 56 A CB -0.114 18.923 19.000 0.061 0.000 0.814 56 A HN 0.646 nan 8.150 nan 0.000 0.446 57 R N -0.150 120.439 120.500 0.148 0.000 2.152 57 R HA -0.095 4.229 4.340 -0.027 0.000 0.232 57 R C 1.654 178.170 176.300 0.360 0.000 1.117 57 R CA 1.398 57.648 56.100 0.250 0.000 0.981 57 R CB -0.563 29.865 30.300 0.214 0.000 0.870 57 R HN 0.741 nan 8.270 nan 0.000 0.451 58 Q N 0.355 120.285 119.800 0.216 0.000 2.360 58 Q HA 0.033 4.356 4.340 -0.027 0.000 0.202 58 Q C 0.041 176.153 176.000 0.186 0.000 0.915 58 Q CA -0.264 55.638 55.803 0.165 0.000 0.943 58 Q CB 0.132 28.749 28.738 -0.202 0.000 1.064 58 Q HN 0.080 nan 8.270 nan 0.000 0.511 59 N N 1.338 120.103 118.700 0.108 0.000 2.415 59 N HA 0.026 4.750 4.740 -0.027 0.000 0.250 59 N C -0.063 175.454 175.510 0.012 0.000 1.127 59 N CA 0.183 53.273 53.050 0.066 0.000 0.945 59 N CB 0.410 38.923 38.487 0.044 0.000 1.196 59 N HN 0.208 nan 8.380 nan 0.000 0.499 60 L N 2.106 123.325 121.223 -0.006 0.000 2.653 60 L HA 0.250 4.574 4.340 -0.027 0.000 0.231 60 L C 1.623 178.448 176.870 -0.076 0.000 1.153 60 L CA -0.080 54.683 54.840 -0.129 0.000 0.933 60 L CB -0.046 41.890 42.059 -0.205 0.000 1.175 60 L HN 0.487 nan 8.230 nan 0.000 0.473 61 A N -0.745 122.072 122.820 -0.005 0.000 1.956 61 A HA 0.028 4.332 4.320 -0.027 0.000 0.212 61 A C 1.388 179.019 177.584 0.077 0.000 1.188 61 A CA 0.539 52.602 52.037 0.043 0.000 0.675 61 A CB -0.015 19.024 19.000 0.066 0.000 0.845 61 A HN 0.261 nan 8.150 nan 0.000 0.455 62 T N -1.814 112.775 114.554 0.058 0.000 2.860 62 T HA 0.359 4.693 4.350 -0.027 0.000 0.299 62 T C 0.239 175.007 174.700 0.114 0.000 1.045 62 T CA -0.090 62.085 62.100 0.125 0.000 1.071 62 T CB 0.100 68.999 68.868 0.052 0.000 0.985 62 T HN 0.175 nan 8.240 nan 0.000 0.537 63 F N 1.055 120.965 119.950 -0.067 0.000 2.731 63 F HA 0.328 4.838 4.527 -0.028 0.000 0.298 63 F C 1.520 177.212 175.800 -0.180 0.000 1.106 63 F CA -0.660 57.281 58.000 -0.098 0.000 1.329 63 F CB -0.097 38.901 39.000 -0.003 0.000 1.100 63 F HN 0.444 nan 8.300 nan 0.000 0.592 64 C N 1.347 120.686 119.300 0.065 0.000 2.534 64 C HA 0.272 4.716 4.460 -0.027 0.000 0.385 64 C C 0.646 175.607 174.990 -0.049 0.000 1.264 64 C CA -1.154 57.855 59.018 -0.014 0.000 2.342 64 C CB 0.246 27.925 27.740 -0.101 0.000 2.564 64 C HN 0.174 nan 8.230 nan 0.000 0.603 65 Q N 1.484 121.264 119.800 -0.033 0.000 2.286 65 Q HA 0.076 4.400 4.340 -0.027 0.000 0.290 65 Q C 1.065 177.076 176.000 0.018 0.000 1.049 65 Q CA 0.742 56.543 55.803 -0.003 0.000 0.923 65 Q CB 0.500 29.250 28.738 0.019 0.000 1.183 65 Q HN 0.981 nan 8.270 nan 0.000 0.383 66 T N -1.302 113.299 114.554 0.079 0.000 3.132 66 T HA 0.359 4.692 4.350 -0.027 0.000 0.274 66 T C -0.191 174.639 174.700 0.217 0.000 1.011 66 T CA -0.538 61.627 62.100 0.108 0.000 0.899 66 T CB 0.114 69.046 68.868 0.106 0.000 1.089 66 T HN 0.536 nan 8.240 nan 0.000 0.543 67 W N 1.253 122.558 121.300 0.008 0.000 3.479 67 W HA 0.548 5.194 4.660 -0.025 0.000 0.304 67 W C -2.278 174.252 176.519 0.019 0.000 1.243 67 W CA -0.595 56.770 57.345 0.033 0.000 1.202 67 W CB 1.485 30.965 29.460 0.032 0.000 1.346 67 W HN -0.028 nan 8.180 nan 0.000 0.539 68 D N 3.159 123.095 120.400 -0.773 0.000 2.756 68 D HA 0.142 4.766 4.640 -0.027 0.000 0.226 68 D C -0.796 174.712 176.300 -1.321 0.000 1.186 68 D CA -0.434 53.138 54.000 -0.713 0.000 0.845 68 D CB 2.154 42.627 40.800 -0.544 0.000 1.610 68 D HN 0.413 nan 8.370 nan 0.000 0.465 69 D N -0.627 119.312 120.400 -0.769 0.000 2.377 69 D HA -0.030 4.594 4.640 -0.027 0.000 0.245 69 D C 0.936 177.126 176.300 -0.183 0.000 1.196 69 D CA -0.258 53.448 54.000 -0.490 0.000 0.962 69 D CB 1.144 41.992 40.800 0.079 0.000 1.127 69 D HN 0.453 nan 8.370 nan 0.000 0.471 70 E N -0.286 119.864 120.200 -0.083 0.000 2.130 70 E HA -0.277 4.056 4.350 -0.027 0.000 0.196 70 E C 1.218 177.770 176.600 -0.080 0.000 0.998 70 E CA 1.117 57.483 56.400 -0.057 0.000 0.806 70 E CB 0.003 29.677 29.700 -0.044 0.000 0.738 70 E HN 0.386 nan 8.360 nan 0.000 0.459 71 N N 0.001 118.609 118.700 -0.153 0.000 2.309 71 N HA -0.115 4.608 4.740 -0.027 0.000 0.182 71 N C 1.784 177.039 175.510 -0.426 0.000 1.018 71 N CA 0.827 53.677 53.050 -0.333 0.000 0.876 71 N CB -0.004 38.142 38.487 -0.567 0.000 0.972 71 N HN 0.088 nan 8.380 nan 0.000 0.434 72 V N 1.085 120.785 119.914 -0.357 0.000 2.453 72 V HA -0.148 3.956 4.120 -0.027 0.000 0.247 72 V C 2.097 178.042 176.094 -0.249 0.000 1.048 72 V CA 1.185 63.304 62.300 -0.302 0.000 1.049 72 V CB -0.522 31.159 31.823 -0.237 0.000 0.672 72 V HN 0.383 nan 8.190 nan 0.000 0.457 73 H N 0.691 119.627 119.070 -0.223 0.000 2.353 73 H HA -0.127 4.419 4.556 -0.017 0.000 0.300 73 H C 2.390 177.633 175.328 -0.143 0.000 1.090 73 H CA 1.729 57.670 56.048 -0.177 0.000 1.327 73 H CB 0.108 29.760 29.762 -0.183 0.000 1.383 73 H HN 0.429 nan 8.280 nan 0.000 0.508 74 K N 0.411 120.792 120.400 -0.032 0.000 2.057 74 K HA -0.075 4.229 4.320 -0.027 0.000 0.206 74 K C 2.436 178.990 176.600 -0.077 0.000 1.050 74 K CA 0.743 56.995 56.287 -0.058 0.000 0.935 74 K CB -0.022 32.431 32.500 -0.078 0.000 0.715 74 K HN 0.143 nan 8.250 nan 0.000 0.439 75 L N 0.403 121.552 121.223 -0.122 0.000 2.093 75 L HA -0.160 4.164 4.340 -0.027 0.000 0.208 75 L C 2.539 179.365 176.870 -0.074 0.000 1.085 75 L CA 0.730 55.511 54.840 -0.098 0.000 0.755 75 L CB -0.301 41.681 42.059 -0.128 0.000 0.904 75 L HN 0.242 nan 8.230 nan 0.000 0.435 76 M N -0.550 118.992 119.600 -0.097 0.000 2.132 76 M HA -0.228 4.236 4.480 -0.027 0.000 0.263 76 M C 1.911 178.175 176.300 -0.060 0.000 1.065 76 M CA 1.742 56.989 55.300 -0.088 0.000 1.122 76 M CB -1.069 31.452 32.600 -0.132 0.000 1.365 76 M HN 0.220 nan 8.290 nan 0.000 0.411 77 D N 0.304 120.675 120.400 -0.047 0.000 2.178 77 D HA -0.130 4.493 4.640 -0.027 0.000 0.202 77 D C 2.122 178.406 176.300 -0.026 0.000 0.974 77 D CA 0.681 54.664 54.000 -0.030 0.000 0.841 77 D CB 0.134 40.923 40.800 -0.019 0.000 0.953 77 D HN 0.290 nan 8.370 nan 0.000 0.478 78 L N -0.432 120.775 121.223 -0.028 0.000 2.217 78 L HA -0.012 4.312 4.340 -0.027 0.000 0.211 78 L C 1.180 178.043 176.870 -0.012 0.000 1.107 78 L CA 1.016 55.847 54.840 -0.016 0.000 0.783 78 L CB 0.061 42.111 42.059 -0.016 0.000 0.919 78 L HN -0.027 nan 8.230 nan 0.000 0.442 79 S N -0.697 114.988 115.700 -0.025 0.000 2.554 79 S HA 0.106 4.560 4.470 -0.027 0.000 0.226 79 S C 1.517 176.085 174.600 -0.054 0.000 0.980 79 S CA -0.254 57.925 58.200 -0.036 0.000 0.939 79 S CB 0.176 63.356 63.200 -0.033 0.000 0.832 79 S HN 0.390 nan 8.310 nan 0.000 0.486 80 I N 2.237 122.781 120.570 -0.043 0.000 2.381 80 I HA -0.241 3.913 4.170 -0.027 0.000 0.255 80 I C 0.695 176.781 176.117 -0.051 0.000 1.140 80 I CA 1.253 62.526 61.300 -0.044 0.000 1.404 80 I CB 0.102 38.084 38.000 -0.030 0.000 1.075 80 I HN 0.232 nan 8.210 nan 0.000 0.433 81 N N 0.801 119.470 118.700 -0.053 0.000 2.204 81 N HA 0.127 4.851 4.740 -0.027 0.000 0.219 81 N C -0.462 174.951 175.510 -0.163 0.000 1.151 81 N CA 0.062 53.076 53.050 -0.060 0.000 0.867 81 N CB 0.434 38.920 38.487 -0.002 0.000 1.043 81 N HN 0.315 nan 8.380 nan 0.000 0.516 82 K N 1.422 121.668 120.400 -0.257 0.000 2.276 82 K HA 0.171 4.475 4.320 -0.027 0.000 0.285 82 K C -0.193 176.033 176.600 -0.623 0.000 1.062 82 K CA -0.436 55.469 56.287 -0.636 0.000 0.918 82 K CB 0.884 33.163 32.500 -0.368 0.000 1.055 82 K HN -0.127 nan 8.250 nan 0.000 0.477 83 N N 2.812 120.925 118.700 -0.977 0.000 2.420 83 N HA -0.011 4.713 4.740 -0.027 0.000 0.249 83 N C 0.315 175.689 175.510 -0.228 0.000 1.033 83 N CA -0.288 52.527 53.050 -0.393 0.000 0.944 83 N CB 0.424 38.803 38.487 -0.179 0.000 1.113 83 N HN 0.673 nan 8.380 nan 0.000 0.502 84 W N 4.899 126.042 121.300 -0.261 0.000 2.331 84 W HA -0.181 4.462 4.660 -0.029 0.000 0.291 84 W C 1.566 177.969 176.519 -0.193 0.000 1.214 84 W CA 0.811 58.038 57.345 -0.197 0.000 1.228 84 W CB -0.012 29.340 29.460 -0.181 0.000 1.135 84 W HN 0.633 nan 8.180 nan 0.000 0.537 85 I N 0.515 121.040 120.570 -0.074 0.000 2.500 85 I HA -0.123 4.031 4.170 -0.027 0.000 0.252 85 I C 0.405 176.308 176.117 -0.357 0.000 1.142 85 I CA 1.211 62.307 61.300 -0.342 0.000 1.451 85 I CB -0.462 37.141 38.000 -0.662 0.000 1.093 85 I HN -0.265 nan 8.210 nan 0.000 0.430 86 D N 1.873 122.173 120.400 -0.165 0.000 2.545 86 D HA 0.017 4.641 4.640 -0.027 0.000 0.227 86 D C 1.330 177.633 176.300 0.005 0.000 1.150 86 D CA 0.031 54.025 54.000 -0.010 0.000 1.046 86 D CB 0.286 41.202 40.800 0.192 0.000 1.098 86 D HN 0.182 nan 8.370 nan 0.000 0.502 87 K N 0.836 121.160 120.400 -0.126 0.000 2.103 87 K HA -0.197 4.106 4.320 -0.027 0.000 0.207 87 K C 1.659 178.315 176.600 0.092 0.000 1.048 87 K CA 0.924 57.120 56.287 -0.151 0.000 0.930 87 K CB 0.153 32.450 32.500 -0.337 0.000 0.716 87 K HN 0.224 nan 8.250 nan 0.000 0.444 88 E N 1.148 121.409 120.200 0.102 0.000 2.158 88 E HA -0.081 4.252 4.350 -0.027 0.000 0.191 88 E C 1.525 178.126 176.600 0.002 0.000 0.982 88 E CA 0.962 57.424 56.400 0.104 0.000 0.823 88 E CB 0.197 29.938 29.700 0.068 0.000 0.766 88 E HN 0.374 nan 8.360 nan 0.000 0.468 89 E N -1.373 118.792 120.200 -0.057 0.000 2.230 89 E HA -0.056 4.277 4.350 -0.027 0.000 0.192 89 E C -0.183 176.076 176.600 -0.569 0.000 0.987 89 E CA 0.493 56.720 56.400 -0.288 0.000 0.841 89 E CB 0.241 29.761 29.700 -0.300 0.000 0.783 89 E HN 0.272 nan 8.360 nan 0.000 0.481 90 Y N 0.019 120.315 120.300 -0.005 0.000 2.470 90 Y HA 0.191 4.725 4.550 -0.028 0.000 0.352 90 Y C -1.839 174.064 175.900 0.006 0.000 0.967 90 Y CA -2.021 56.073 58.100 -0.010 0.000 1.121 90 Y CB 0.860 39.299 38.460 -0.036 0.000 1.149 90 Y HN 0.040 nan 8.280 nan 0.000 0.641 91 P HA -0.245 nan 4.420 nan 0.000 0.216 91 P C 1.385 178.793 177.300 0.180 0.000 1.150 91 P CA 1.461 64.695 63.100 0.223 0.000 0.837 91 P CB 0.708 32.485 31.700 0.127 0.000 0.786 92 Q N 0.205 120.070 119.800 0.108 0.000 2.187 92 Q HA 0.001 4.324 4.340 -0.027 0.000 0.199 92 Q C 2.406 178.439 176.000 0.055 0.000 0.957 92 Q CA 1.428 57.278 55.803 0.079 0.000 0.857 92 Q CB -1.012 27.764 28.738 0.063 0.000 0.929 92 Q HN 0.079 nan 8.270 nan 0.000 0.453 93 S N 0.021 115.762 115.700 0.069 0.000 2.382 93 S HA -0.132 4.322 4.470 -0.027 0.000 0.228 93 S C 1.835 176.408 174.600 -0.045 0.000 1.027 93 S CA 0.989 59.207 58.200 0.030 0.000 0.991 93 S CB -0.449 62.777 63.200 0.044 0.000 0.823 93 S HN 0.584 nan 8.310 nan 0.000 0.469 94 A N 1.484 124.255 122.820 -0.082 0.000 1.902 94 A HA 0.100 4.404 4.320 -0.027 0.000 0.217 94 A C 2.351 179.851 177.584 -0.140 0.000 1.181 94 A CA 1.722 53.619 52.037 -0.234 0.000 0.623 94 A CB -1.088 17.684 19.000 -0.379 0.000 0.818 94 A HN 0.516 nan 8.150 nan 0.000 0.443 95 A N -0.092 122.730 122.820 0.003 0.000 1.902 95 A HA -0.087 4.217 4.320 -0.027 0.000 0.217 95 A C 2.131 179.681 177.584 -0.058 0.000 1.181 95 A CA 1.517 53.575 52.037 0.034 0.000 0.623 95 A CB -0.615 18.434 19.000 0.081 0.000 0.818 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 I N 0.026 120.532 120.570 -0.107 0.000 2.163 96 I HA -0.273 3.881 4.170 -0.027 0.000 0.243 96 I C 2.444 178.472 176.117 -0.148 0.000 1.085 96 I CA 1.852 62.992 61.300 -0.267 0.000 1.347 96 I CB -0.376 37.495 38.000 -0.215 0.000 1.044 96 I HN 0.504 nan 8.210 nan 0.000 0.408 97 D N 1.321 121.721 120.400 -0.000 0.000 2.123 97 D HA -0.207 4.416 4.640 -0.027 0.000 0.196 97 D C 2.228 178.642 176.300 0.189 0.000 0.992 97 D CA 1.484 55.589 54.000 0.174 0.000 0.833 97 D CB -0.022 40.855 40.800 0.128 0.000 0.954 97 D HN 0.336 nan 8.370 nan 0.000 0.455 98 L N 0.033 121.295 121.223 0.065 0.000 2.201 98 L HA -0.066 4.258 4.340 -0.027 0.000 0.212 98 L C 2.907 179.816 176.870 0.065 0.000 1.105 98 L CA 0.630 55.516 54.840 0.076 0.000 0.775 98 L CB -0.233 41.845 42.059 0.031 0.000 0.913 98 L HN -0.022 nan 8.230 nan 0.000 0.440 99 R N -1.045 119.461 120.500 0.009 0.000 2.073 99 R HA -0.108 4.215 4.340 -0.027 0.000 0.229 99 R C 2.425 178.775 176.300 0.083 0.000 1.120 99 R CA 1.449 57.557 56.100 0.013 0.000 0.967 99 R CB -0.613 29.622 30.300 -0.109 0.000 0.862 99 R HN 0.366 nan 8.270 nan 0.000 0.436 100 C N 0.219 119.589 119.300 0.116 0.000 2.429 100 C HA -0.068 4.375 4.460 -0.027 0.000 0.277 100 C C 2.722 177.636 174.990 -0.126 0.000 1.262 100 C CA 0.449 59.537 59.018 0.116 0.000 1.733 100 C CB -0.644 27.192 27.740 0.160 0.000 2.010 100 C HN 0.287 nan 8.230 nan 0.000 0.483 101 V N 1.949 121.882 119.914 0.031 0.000 2.252 101 V HA -0.257 3.847 4.120 -0.027 0.000 0.249 101 V C 2.253 178.321 176.094 -0.044 0.000 1.056 101 V CA 2.270 64.604 62.300 0.056 0.000 1.022 101 V CB -0.732 31.228 31.823 0.227 0.000 0.641 101 V HN 0.531 nan 8.190 nan 0.000 0.445 102 N N -0.161 118.533 118.700 -0.010 0.000 2.069 102 N HA -0.158 4.565 4.740 -0.027 0.000 0.191 102 N C 1.811 177.251 175.510 -0.117 0.000 1.031 102 N CA 1.788 54.815 53.050 -0.038 0.000 0.852 102 N CB -0.403 38.082 38.487 -0.003 0.000 1.018 102 N HN 0.444 nan 8.380 nan 0.000 0.423 103 M N -0.048 119.476 119.600 -0.126 0.000 2.159 103 M HA -0.099 4.365 4.480 -0.027 0.000 0.263 103 M C 1.964 178.000 176.300 -0.441 0.000 1.063 103 M CA 1.023 56.181 55.300 -0.237 0.000 1.110 103 M CB -0.119 32.376 32.600 -0.174 0.000 1.374 103 M HN -0.074 nan 8.290 nan 0.000 0.411 104 V N 0.068 119.674 119.914 -0.513 0.000 2.453 104 V HA -0.152 3.952 4.120 -0.027 0.000 0.247 104 V C 2.585 178.198 176.094 -0.801 0.000 1.048 104 V CA 1.726 63.526 62.300 -0.832 0.000 1.049 104 V CB -1.045 30.199 31.823 -0.966 0.000 0.672 104 V HN 0.481 nan 8.190 nan 0.000 0.457 105 A N 0.337 122.918 122.820 -0.398 0.000 1.930 105 A HA -0.281 4.022 4.320 -0.027 0.000 0.217 105 A C 2.027 179.522 177.584 -0.148 0.000 1.175 105 A CA 2.125 54.069 52.037 -0.155 0.000 0.627 105 A CB -0.616 18.345 19.000 -0.065 0.000 0.815 105 A HN 0.605 nan 8.150 nan 0.000 0.443 106 D N -0.594 119.673 120.400 -0.221 0.000 2.097 106 D HA -0.149 4.474 4.640 -0.027 0.000 0.197 106 D C 1.747 177.860 176.300 -0.312 0.000 0.984 106 D CA 1.248 55.120 54.000 -0.214 0.000 0.826 106 D CB -0.228 40.455 40.800 -0.195 0.000 0.973 106 D HN 0.209 nan 8.370 nan 0.000 0.460 107 L N -0.271 120.707 121.223 -0.409 0.000 2.079 107 L HA -0.103 4.221 4.340 -0.027 0.000 0.210 107 L C 1.161 177.873 176.870 -0.263 0.000 1.081 107 L CA 1.323 55.900 54.840 -0.439 0.000 0.752 107 L CB -0.501 41.199 42.059 -0.599 0.000 0.896 107 L HN 0.276 nan 8.230 nan 0.000 0.433 108 W N -0.252 120.869 121.300 -0.299 0.000 3.388 108 W HA 0.201 4.845 4.660 -0.027 0.000 0.324 108 W C 0.585 177.030 176.519 -0.124 0.000 1.250 108 W CA -0.254 56.914 57.345 -0.295 0.000 1.809 108 W CB -1.206 28.111 29.460 -0.240 0.000 1.083 108 W HN 0.338 nan 8.180 nan 0.000 0.685 109 H N -1.376 117.734 119.070 0.067 0.000 2.862 109 H HA -0.154 4.386 4.556 -0.027 0.000 0.290 109 H C 0.834 176.214 175.328 0.088 0.000 1.211 109 H CA 0.949 57.010 56.048 0.022 0.000 1.140 109 H CB -1.640 28.083 29.762 -0.066 0.000 1.341 109 H HN 0.114 nan 8.280 nan 0.000 0.392 110 A N 1.669 124.587 122.820 0.165 0.000 2.425 110 A HA 0.398 4.702 4.320 -0.027 0.000 0.249 110 A C -1.361 176.155 177.584 -0.114 0.000 1.084 110 A CA -0.927 51.019 52.037 -0.151 0.000 0.781 110 A CB 0.305 19.107 19.000 -0.330 0.000 1.019 110 A HN 0.090 nan 8.150 nan 0.000 0.490 111 P HA 0.165 nan 4.420 nan 0.000 0.264 111 P C -0.024 177.236 177.300 -0.068 0.000 1.183 111 P CA 0.334 63.387 63.100 -0.079 0.000 0.763 111 P CB 0.359 32.012 31.700 -0.079 0.000 0.807 112 A N 5.991 128.788 122.820 -0.038 0.000 2.548 112 A HA 0.220 4.523 4.320 -0.027 0.000 0.247 112 A C -1.481 176.086 177.584 -0.027 0.000 1.067 112 A CA -0.812 51.206 52.037 -0.031 0.000 0.757 112 A CB -1.177 17.812 19.000 -0.019 0.000 0.996 112 A HN 0.444 nan 8.150 nan 0.000 0.504 113 P HA 0.119 nan 4.420 nan 0.000 0.276 113 P C 0.368 177.666 177.300 -0.004 0.000 1.264 113 P CA -0.348 62.746 63.100 -0.011 0.000 0.769 113 P CB 0.935 32.634 31.700 -0.001 0.000 0.840 114 K N 3.541 123.938 120.400 -0.004 0.000 2.152 114 K HA -0.190 4.114 4.320 -0.027 0.000 0.206 114 K C 1.068 177.670 176.600 0.004 0.000 1.048 114 K CA 1.551 57.837 56.287 -0.001 0.000 0.933 114 K CB -0.474 32.025 32.500 -0.002 0.000 0.721 114 K HN 0.289 nan 8.250 nan 0.000 0.447 115 N N 0.408 119.112 118.700 0.007 0.000 2.383 115 N HA 0.035 4.759 4.740 -0.027 0.000 0.192 115 N C 0.979 176.498 175.510 0.016 0.000 1.141 115 N CA 0.717 53.774 53.050 0.012 0.000 0.851 115 N CB 0.475 38.971 38.487 0.015 0.000 0.976 115 N HN 0.498 nan 8.380 nan 0.000 0.465 116 G N -0.419 108.390 108.800 0.014 0.000 2.162 116 G HA2 -0.299 3.645 3.960 -0.027 0.000 0.260 116 G HA3 -0.299 3.645 3.960 -0.027 0.000 0.260 116 G C -0.267 174.648 174.900 0.024 0.000 0.976 116 G CA 0.495 45.605 45.100 0.017 0.000 0.655 116 G HN 0.682 nan 8.290 nan 0.000 0.533 117 Q N 0.059 119.876 119.800 0.028 0.000 2.275 117 Q HA 0.749 5.073 4.340 -0.027 0.000 0.266 117 Q C 0.084 176.111 176.000 0.044 0.000 1.002 117 Q CA 0.366 56.194 55.803 0.041 0.000 0.761 117 Q CB 1.339 30.108 28.738 0.053 0.000 1.255 117 Q HN 1.184 nan 8.270 nan 0.000 0.446 118 A N 2.751 125.599 122.820 0.047 0.000 2.406 118 A HA 0.518 4.822 4.320 -0.027 0.000 0.243 118 A C -0.485 177.168 177.584 0.115 0.000 1.082 118 A CA -0.387 51.683 52.037 0.055 0.000 0.786 118 A CB 0.558 19.579 19.000 0.035 0.000 1.029 118 A HN 0.587 nan 8.150 nan 0.000 0.495 119 V N 1.761 121.763 119.914 0.146 0.000 2.432 119 V HA 0.643 4.747 4.120 -0.027 0.000 0.271 119 V C 0.849 177.204 176.094 0.436 0.000 1.046 119 V CA 0.962 63.406 62.300 0.241 0.000 0.945 119 V CB 0.021 31.972 31.823 0.213 0.000 0.992 119 V HN 1.532 nan 8.190 nan 0.000 0.471 120 G N 3.114 112.215 108.800 0.501 0.000 2.313 120 G HA2 0.533 4.476 3.960 -0.027 0.000 0.296 120 G HA3 0.533 4.476 3.960 -0.027 0.000 0.296 120 G C -0.998 174.238 174.900 0.561 0.000 1.356 120 G CA 0.128 45.616 45.100 0.646 0.000 0.833 120 G HN 0.783 nan 8.290 nan 0.000 0.552 121 T N -0.710 114.180 114.554 0.560 0.000 2.840 121 T HA 0.521 4.855 4.350 -0.027 0.000 0.317 121 T C -1.096 173.812 174.700 0.346 0.000 1.401 121 T CA -0.567 61.821 62.100 0.481 0.000 1.028 121 T CB 1.713 70.856 68.868 0.458 0.000 1.317 121 T HN 0.846 nan 8.240 nan 0.000 0.495 122 N N 1.071 119.875 118.700 0.174 0.000 2.493 122 N HA 0.568 5.292 4.740 -0.027 0.000 0.275 122 N C -0.429 174.775 175.510 -0.510 0.000 1.186 122 N CA 0.040 52.769 53.050 -0.535 0.000 0.978 122 N CB 1.462 39.589 38.487 -0.601 0.000 1.184 122 N HN 0.895 nan 8.380 nan 0.000 0.487 123 T N -0.796 113.352 114.554 -0.677 0.000 2.812 123 T HA 0.360 4.693 4.350 -0.027 0.000 0.294 123 T C 1.337 175.711 174.700 -0.543 0.000 1.159 123 T CA -0.781 60.989 62.100 -0.551 0.000 1.008 123 T CB 0.699 69.371 68.868 -0.325 0.000 1.289 123 T HN 0.257 nan 8.240 nan 0.000 0.514 124 I N 0.831 121.162 120.570 -0.397 0.000 2.546 124 I HA 0.244 4.398 4.170 -0.027 0.000 0.255 124 I C 1.431 177.462 176.117 -0.144 0.000 1.163 124 I CA 1.624 62.761 61.300 -0.272 0.000 1.457 124 I CB -1.124 36.763 38.000 -0.189 0.000 1.092 124 I HN 1.032 nan 8.210 nan 0.000 0.434 125 G N -1.500 107.202 108.800 -0.164 0.000 2.428 125 G HA2 0.171 4.114 3.960 -0.027 0.000 0.304 125 G HA3 0.171 4.114 3.960 -0.027 0.000 0.304 125 G C 0.186 175.019 174.900 -0.111 0.000 1.303 125 G CA 0.067 45.102 45.100 -0.108 0.000 0.825 125 G HN -0.156 nan 8.290 nan 0.000 0.484 126 S N -0.549 115.120 115.700 -0.050 0.000 2.402 126 S HA -0.082 4.371 4.470 -0.027 0.000 0.229 126 S C 2.563 177.108 174.600 -0.092 0.000 1.021 126 S CA 1.866 60.053 58.200 -0.022 0.000 0.974 126 S CB -0.223 63.001 63.200 0.040 0.000 0.800 126 S HN 0.709 nan 8.310 nan 0.000 0.484 127 S N 1.475 117.118 115.700 -0.095 0.000 2.351 127 S HA -0.223 4.231 4.470 -0.027 0.000 0.220 127 S C 1.958 176.460 174.600 -0.164 0.000 1.035 127 S CA 1.896 60.007 58.200 -0.149 0.000 1.031 127 S CB -0.493 62.661 63.200 -0.077 0.000 0.928 127 S HN 0.683 nan 8.310 nan 0.000 0.433 128 E N 0.357 120.487 120.200 -0.117 0.000 2.118 128 E HA -0.142 4.191 4.350 -0.027 0.000 0.195 128 E C 2.042 178.535 176.600 -0.178 0.000 0.992 128 E CA 1.163 57.487 56.400 -0.126 0.000 0.804 128 E CB -0.480 29.139 29.700 -0.134 0.000 0.741 128 E HN 0.586 nan 8.360 nan 0.000 0.458 129 A N 0.383 123.108 122.820 -0.158 0.000 1.933 129 A HA -0.184 4.120 4.320 -0.027 0.000 0.218 129 A C 2.442 179.921 177.584 -0.175 0.000 1.175 129 A CA 1.409 53.373 52.037 -0.122 0.000 0.628 129 A CB -0.844 18.140 19.000 -0.025 0.000 0.814 129 A HN 0.546 nan 8.150 nan 0.000 0.444 130 C N -0.964 118.169 119.300 -0.278 0.000 2.450 130 C HA -0.012 4.431 4.460 -0.027 0.000 0.279 130 C C 2.873 177.416 174.990 -0.744 0.000 1.335 130 C CA 1.157 59.837 59.018 -0.563 0.000 1.749 130 C CB -1.199 25.958 27.740 -0.972 0.000 1.963 130 C HN 0.635 nan 8.230 nan 0.000 0.501 131 M N 0.200 119.492 119.600 -0.513 0.000 2.175 131 M HA -0.095 4.369 4.480 -0.027 0.000 0.264 131 M C 2.062 178.138 176.300 -0.373 0.000 1.063 131 M CA 1.671 56.731 55.300 -0.399 0.000 1.119 131 M CB -0.452 32.083 32.600 -0.109 0.000 1.377 131 M HN 0.361 nan 8.290 nan 0.000 0.415 132 L N -0.458 120.587 121.223 -0.296 0.000 2.027 132 L HA -0.091 4.232 4.340 -0.027 0.000 0.206 132 L C 2.744 179.700 176.870 0.144 0.000 1.074 132 L CA 1.372 56.071 54.840 -0.234 0.000 0.745 132 L CB -1.331 40.496 42.059 -0.386 0.000 0.898 132 L HN 0.388 nan 8.230 nan 0.000 0.433 133 G N -0.273 108.501 108.800 -0.043 0.000 2.418 133 G HA2 -0.184 3.760 3.960 -0.027 0.000 0.217 133 G HA3 -0.184 3.760 3.960 -0.027 0.000 0.217 133 G C 1.583 176.420 174.900 -0.104 0.000 1.158 133 G CA 0.752 45.813 45.100 -0.065 0.000 0.771 133 G HN 0.486 nan 8.290 nan 0.000 0.545 134 G N 0.548 109.122 108.800 -0.376 0.000 2.402 134 G HA2 -0.166 3.778 3.960 -0.027 0.000 0.216 134 G HA3 -0.166 3.778 3.960 -0.027 0.000 0.216 134 G C 1.877 176.793 174.900 0.026 0.000 1.162 134 G CA 0.879 45.653 45.100 -0.543 0.000 0.777 134 G HN 0.391 nan 8.290 nan 0.000 0.539 135 M N 0.720 120.358 119.600 0.062 0.000 2.117 135 M HA -0.030 4.433 4.480 -0.027 0.000 0.262 135 M C 3.042 179.542 176.300 0.333 0.000 1.065 135 M CA 1.396 56.804 55.300 0.180 0.000 1.114 135 M CB -0.203 32.370 32.600 -0.045 0.000 1.361 135 M HN 0.338 nan 8.290 nan 0.000 0.408 136 A N -0.141 122.872 122.820 0.322 0.000 1.933 136 A HA -0.173 4.130 4.320 -0.027 0.000 0.218 136 A C 2.107 179.924 177.584 0.389 0.000 1.175 136 A CA 1.454 53.688 52.037 0.329 0.000 0.628 136 A CB -0.564 18.728 19.000 0.488 0.000 0.814 136 A HN 0.460 nan 8.150 nan 0.000 0.444 137 M N -1.067 118.746 119.600 0.354 0.000 2.099 137 M HA -0.137 4.326 4.480 -0.027 0.000 0.262 137 M C 2.328 178.860 176.300 0.388 0.000 1.067 137 M CA 1.920 57.410 55.300 0.317 0.000 1.124 137 M CB -0.228 32.491 32.600 0.198 0.000 1.353 137 M HN 0.480 nan 8.290 nan 0.000 0.410 138 K N -0.253 120.420 120.400 0.455 0.000 2.057 138 K HA -0.204 4.100 4.320 -0.027 0.000 0.207 138 K C 1.966 178.898 176.600 0.553 0.000 1.049 138 K CA 1.320 57.908 56.287 0.502 0.000 0.931 138 K CB -0.118 32.705 32.500 0.538 0.000 0.714 138 K HN 0.462 nan 8.250 nan 0.000 0.440 139 W N 1.284 122.741 121.300 0.262 0.000 2.381 139 W HA -0.112 4.532 4.660 -0.027 0.000 0.301 139 W C 2.086 178.708 176.519 0.172 0.000 1.205 139 W CA 0.826 58.288 57.345 0.195 0.000 1.285 139 W CB -0.022 29.510 29.460 0.120 0.000 1.133 139 W HN 0.173 nan 8.180 nan 0.000 0.521 140 R N -0.934 119.811 120.500 0.409 0.000 2.075 140 R HA -0.214 4.110 4.340 -0.027 0.000 0.232 140 R C 1.964 178.419 176.300 0.258 0.000 1.126 140 R CA 1.928 58.196 56.100 0.279 0.000 0.963 140 R CB -1.191 29.268 30.300 0.265 0.000 0.858 140 R HN 0.208 nan 8.270 nan 0.000 0.435 141 W N 2.113 123.491 121.300 0.129 0.000 2.355 141 W HA -0.163 4.480 4.660 -0.027 0.000 0.309 141 W C 2.029 178.575 176.519 0.044 0.000 1.206 141 W CA 1.279 58.677 57.345 0.088 0.000 1.284 141 W CB -0.187 29.332 29.460 0.100 0.000 1.145 141 W HN -0.133 nan 8.180 nan 0.000 0.502 142 R N 0.326 120.819 120.500 -0.012 0.000 2.096 142 R HA -0.212 4.112 4.340 -0.027 0.000 0.240 142 R C 2.264 178.377 176.300 -0.311 0.000 1.139 142 R CA 2.322 58.213 56.100 -0.349 0.000 0.952 142 R CB -0.556 29.616 30.300 -0.213 0.000 0.854 142 R HN 0.241 nan 8.270 nan 0.000 0.436 143 K N -0.042 120.277 120.400 -0.136 0.000 2.097 143 K HA -0.166 4.137 4.320 -0.027 0.000 0.206 143 K C 2.222 178.748 176.600 -0.122 0.000 1.049 143 K CA 1.046 57.276 56.287 -0.095 0.000 0.933 143 K CB -0.168 32.330 32.500 -0.003 0.000 0.717 143 K HN 0.138 nan 8.250 nan 0.000 0.442 144 R N 0.629 121.051 120.500 -0.131 0.000 2.073 144 R HA -0.083 4.240 4.340 -0.027 0.000 0.234 144 R C 2.199 178.374 176.300 -0.208 0.000 1.134 144 R CA 1.352 57.378 56.100 -0.123 0.000 0.952 144 R CB 0.008 30.270 30.300 -0.062 0.000 0.850 144 R HN 0.102 nan 8.270 nan 0.000 0.433 145 M N 0.565 119.924 119.600 -0.402 0.000 2.229 145 M HA -0.112 4.351 4.480 -0.027 0.000 0.264 145 M C 1.732 177.872 176.300 -0.267 0.000 1.063 145 M CA 1.551 56.607 55.300 -0.407 0.000 1.114 145 M CB -0.713 31.446 32.600 -0.734 0.000 1.387 145 M HN 0.205 nan 8.290 nan 0.000 0.420 146 E N 0.263 120.314 120.200 -0.249 0.000 2.152 146 E HA -0.057 4.277 4.350 -0.027 0.000 0.192 146 E C 2.067 178.599 176.600 -0.112 0.000 0.983 146 E CA 1.057 57.359 56.400 -0.164 0.000 0.818 146 E CB -0.060 29.551 29.700 -0.148 0.000 0.758 146 E HN 0.495 nan 8.360 nan 0.000 0.467 147 A N 1.082 123.840 122.820 -0.104 0.000 1.968 147 A HA 0.045 4.349 4.320 -0.027 0.000 0.217 147 A C 2.219 179.765 177.584 -0.064 0.000 1.169 147 A CA 1.314 53.310 52.037 -0.069 0.000 0.638 147 A CB -0.183 18.785 19.000 -0.054 0.000 0.812 147 A HN 0.252 nan 8.150 nan 0.000 0.446 148 A N -1.774 120.998 122.820 -0.080 0.000 2.218 148 A HA 0.428 4.731 4.320 -0.027 0.000 0.209 148 A C 1.704 179.250 177.584 -0.063 0.000 1.168 148 A CA 1.093 53.091 52.037 -0.065 0.000 0.804 148 A CB -0.784 18.176 19.000 -0.067 0.000 0.834 148 A HN 1.810 nan 8.150 nan 0.000 0.482 149 G N -0.287 108.468 108.800 -0.076 0.000 2.176 149 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.252 149 G HA3 -0.260 3.684 3.960 -0.027 0.000 0.252 149 G C 0.052 174.912 174.900 -0.066 0.000 1.024 149 G CA 0.705 45.766 45.100 -0.065 0.000 0.755 149 G HN 0.605 nan 8.290 nan 0.000 0.507 150 K N 0.120 120.465 120.400 -0.091 0.000 2.166 150 K HA 0.551 4.854 4.320 -0.027 0.000 0.245 150 K C -2.449 174.088 176.600 -0.105 0.000 0.967 150 K CA -2.176 54.064 56.287 -0.079 0.000 0.863 150 K CB 1.406 33.864 32.500 -0.069 0.000 1.107 150 K HN -0.038 nan 8.250 nan 0.000 0.436 151 P HA -0.020 nan 4.420 nan 0.000 0.269 151 P C -0.051 177.212 177.300 -0.062 0.000 1.209 151 P CA 0.012 63.090 63.100 -0.037 0.000 0.776 151 P CB 0.492 32.202 31.700 0.018 0.000 0.876 152 T N -3.261 111.256 114.554 -0.062 0.000 3.228 152 T HA 0.081 4.415 4.350 -0.027 0.000 0.278 152 T C 0.550 175.390 174.700 0.235 0.000 1.014 152 T CA -0.301 61.767 62.100 -0.053 0.000 0.904 152 T CB -0.451 68.273 68.868 -0.239 0.000 1.110 152 T HN 0.335 nan 8.240 nan 0.000 0.541 153 D N 0.817 121.328 120.400 0.183 0.000 2.350 153 D HA 0.017 4.641 4.640 -0.027 0.000 0.213 153 D C 0.530 176.928 176.300 0.164 0.000 1.031 153 D CA 0.013 54.105 54.000 0.153 0.000 0.861 153 D CB 0.163 41.015 40.800 0.086 0.000 0.926 153 D HN 0.195 nan 8.370 nan 0.000 0.520 154 K N 1.744 122.278 120.400 0.223 0.000 3.163 154 K HA 0.296 4.600 4.320 -0.027 0.000 0.186 154 K C -2.580 174.050 176.600 0.051 0.000 1.111 154 K CA -1.623 54.741 56.287 0.129 0.000 0.918 154 K CB 1.389 33.953 32.500 0.107 0.000 1.059 154 K HN 0.230 nan 8.250 nan 0.000 0.558 155 P HA 0.087 nan 4.420 nan 0.000 0.275 155 P C -0.597 176.531 177.300 -0.287 0.000 1.228 155 P CA -0.262 62.523 63.100 -0.525 0.000 0.786 155 P CB 0.774 32.079 31.700 -0.660 0.000 0.927 156 N N 1.545 120.047 118.700 -0.330 0.000 2.357 156 N HA 0.553 5.277 4.740 -0.027 0.000 0.284 156 N C -1.548 173.859 175.510 -0.171 0.000 1.236 156 N CA -0.974 51.974 53.050 -0.169 0.000 0.774 156 N CB 1.249 39.670 38.487 -0.109 0.000 1.534 156 N HN 0.221 nan 8.380 nan 0.000 0.478 157 L N 1.442 122.611 121.223 -0.089 0.000 2.410 157 L HA 0.633 4.957 4.340 -0.027 0.000 0.270 157 L C -1.539 175.265 176.870 -0.111 0.000 0.983 157 L CA -0.822 53.965 54.840 -0.088 0.000 0.822 157 L CB 1.675 43.738 42.059 0.006 0.000 1.285 157 L HN 0.582 nan 8.230 nan 0.000 0.409 158 V N 4.806 124.638 119.914 -0.138 0.000 2.427 158 V HA 0.650 4.754 4.120 -0.027 0.000 0.286 158 V C 0.401 176.395 176.094 -0.166 0.000 1.034 158 V CA -0.318 61.901 62.300 -0.134 0.000 0.893 158 V CB 1.271 33.016 31.823 -0.130 0.000 0.982 158 V HN 1.013 nan 8.190 nan 0.000 0.452 159 C N 2.340 121.554 119.300 -0.143 0.000 3.314 159 C HA 0.989 5.432 4.460 -0.027 0.000 0.344 159 C C 0.557 175.505 174.990 -0.070 0.000 1.461 159 C CA -0.043 58.882 59.018 -0.154 0.000 1.249 159 C CB 1.185 28.775 27.740 -0.250 0.000 1.632 159 C HN 0.976 nan 8.230 nan 0.000 0.452 160 G N -0.397 108.383 108.800 -0.032 0.000 2.945 160 G HA2 0.732 4.676 3.960 -0.027 0.000 0.156 160 G HA3 0.732 4.676 3.960 -0.027 0.000 0.156 160 G C -2.454 172.494 174.900 0.079 0.000 1.375 160 G CA -0.701 44.423 45.100 0.040 0.000 1.039 160 G HN 0.807 nan 8.290 nan 0.000 0.586 161 P HA 0.146 nan 4.420 nan 0.000 0.235 161 P C 0.493 178.003 177.300 0.351 0.000 1.765 161 P CA -0.104 63.118 63.100 0.204 0.000 1.034 161 P CB -0.287 31.540 31.700 0.212 0.000 1.984 162 V N -0.551 119.542 119.914 0.298 0.000 3.185 162 V HA 0.201 4.304 4.120 -0.027 0.000 0.305 162 V C 0.655 177.021 176.094 0.454 0.000 1.090 162 V CA -0.624 61.884 62.300 0.347 0.000 1.107 162 V CB 0.404 32.411 31.823 0.307 0.000 1.061 162 V HN 0.247 nan 8.190 nan 0.000 0.480 163 Q N 0.791 120.804 119.800 0.355 0.000 2.368 163 Q HA 0.175 4.499 4.340 -0.027 0.000 0.237 163 Q C 0.820 176.980 176.000 0.266 0.000 0.987 163 Q CA -0.288 55.625 55.803 0.183 0.000 0.896 163 Q CB 1.226 29.979 28.738 0.026 0.000 1.241 163 Q HN 0.884 nan 8.270 nan 0.000 0.485 164 I N 2.911 123.561 120.570 0.133 0.000 2.502 164 I HA -0.327 3.827 4.170 -0.027 0.000 0.258 164 I C 2.241 178.435 176.117 0.128 0.000 1.172 164 I CA 1.516 62.879 61.300 0.105 0.000 1.430 164 I CB -0.420 37.575 38.000 -0.008 0.000 1.086 164 I HN 0.834 nan 8.210 nan 0.000 0.440 165 C N -1.494 117.822 119.300 0.027 0.000 2.419 165 C HA -0.150 4.293 4.460 -0.027 0.000 0.281 165 C C 2.441 177.365 174.990 -0.110 0.000 1.336 165 C CA 0.087 59.048 59.018 -0.094 0.000 1.770 165 C CB -2.212 25.380 27.740 -0.246 0.000 1.929 165 C HN 0.672 nan 8.230 nan 0.000 0.509 166 W N 0.140 121.532 121.300 0.153 0.000 2.436 166 W HA 0.047 4.691 4.660 -0.027 0.000 0.284 166 W C 2.947 179.551 176.519 0.142 0.000 1.225 166 W CA 1.174 58.603 57.345 0.139 0.000 1.271 166 W CB -0.535 28.962 29.460 0.062 0.000 1.114 166 W HN 0.485 nan 8.180 nan 0.000 0.559 167 H N 0.177 119.391 119.070 0.240 0.000 2.389 167 H HA -0.054 4.486 4.556 -0.027 0.000 0.299 167 H C 1.803 177.127 175.328 -0.006 0.000 1.081 167 H CA 1.292 57.414 56.048 0.123 0.000 1.345 167 H CB 0.063 29.869 29.762 0.073 0.000 1.393 167 H HN 0.236 nan 8.280 nan 0.000 0.520 168 K N 0.303 120.721 120.400 0.030 0.000 2.103 168 K HA -0.104 4.199 4.320 -0.027 0.000 0.204 168 K C 2.022 178.435 176.600 -0.312 0.000 1.052 168 K CA 0.764 56.826 56.287 -0.376 0.000 0.945 168 K CB -0.165 32.134 32.500 -0.335 0.000 0.722 168 K HN 0.080 nan 8.250 nan 0.000 0.443 169 F N 2.277 122.209 119.950 -0.030 0.000 2.069 169 F HA -0.258 4.252 4.527 -0.027 0.000 0.298 169 F C 2.227 178.212 175.800 0.308 0.000 1.113 169 F CA 1.568 59.715 58.000 0.246 0.000 1.214 169 F CB -0.560 38.516 39.000 0.127 0.000 0.978 169 F HN -0.019 nan 8.300 nan 0.000 0.474 170 A N 0.389 123.285 122.820 0.127 0.000 1.892 170 A HA -0.264 4.040 4.320 -0.027 0.000 0.218 170 A C 2.241 179.789 177.584 -0.060 0.000 1.188 170 A CA 2.158 54.197 52.037 0.003 0.000 0.631 170 A CB -0.876 18.172 19.000 0.079 0.000 0.822 170 A HN 0.442 nan 8.150 nan 0.000 0.447 171 R N -1.225 119.219 120.500 -0.092 0.000 2.066 171 R HA -0.107 4.216 4.340 -0.027 0.000 0.232 171 R C 1.874 178.176 176.300 0.003 0.000 1.131 171 R CA 1.853 57.906 56.100 -0.077 0.000 0.955 171 R CB -0.891 29.322 30.300 -0.145 0.000 0.851 171 R HN 0.567 nan 8.270 nan 0.000 0.432 172 Y N -1.514 118.729 120.300 -0.095 0.000 2.293 172 Y HA -0.117 4.416 4.550 -0.028 0.000 0.291 172 Y C 1.433 177.043 175.900 -0.483 0.000 1.137 172 Y CA 0.201 58.108 58.100 -0.322 0.000 1.202 172 Y CB -0.436 37.744 38.460 -0.468 0.000 0.990 172 Y HN 0.187 nan 8.280 nan 0.000 0.537 173 W N 0.889 122.119 121.300 -0.115 0.000 3.102 173 W HA 0.162 4.805 4.660 -0.028 0.000 0.401 173 W C -0.362 176.074 176.519 -0.137 0.000 1.070 173 W CA -0.073 57.170 57.345 -0.170 0.000 1.921 173 W CB -0.049 29.154 29.460 -0.427 0.000 1.118 173 W HN 0.126 nan 8.180 nan 0.000 0.647 174 D N 0.879 121.295 120.400 0.027 0.000 2.697 174 D HA -0.154 4.469 4.640 -0.027 0.000 0.235 174 D C -0.320 175.993 176.300 0.020 0.000 1.167 174 D CA 0.767 54.782 54.000 0.024 0.000 0.656 174 D CB -1.571 39.252 40.800 0.039 0.000 1.025 174 D HN -0.109 nan 8.370 nan 0.000 0.419 175 V N 0.402 120.309 119.914 -0.011 0.000 2.555 175 V HA 0.214 4.318 4.120 -0.027 0.000 0.302 175 V C 0.653 176.746 176.094 -0.003 0.000 1.038 175 V CA -0.851 61.443 62.300 -0.010 0.000 0.887 175 V CB 2.280 34.112 31.823 0.015 0.000 0.991 175 V HN 0.123 nan 8.190 nan 0.000 0.434 176 E N 3.232 123.420 120.200 -0.019 0.000 2.257 176 E HA 0.249 4.583 4.350 -0.027 0.000 0.278 176 E C -1.028 175.560 176.600 -0.020 0.000 1.049 176 E CA -0.602 55.788 56.400 -0.017 0.000 0.876 176 E CB 1.034 30.720 29.700 -0.024 0.000 1.035 176 E HN 0.517 nan 8.360 nan 0.000 0.419 177 L N 5.692 126.903 121.223 -0.021 0.000 2.265 177 L HA 0.262 4.585 4.340 -0.027 0.000 0.288 177 L C -0.381 176.454 176.870 -0.058 0.000 1.058 177 L CA 0.083 54.895 54.840 -0.045 0.000 0.809 177 L CB 0.663 42.661 42.059 -0.101 0.000 1.179 177 L HN 0.509 nan 8.230 nan 0.000 0.429 178 R N 4.571 125.031 120.500 -0.065 0.000 2.332 178 R HA 0.232 4.556 4.340 -0.027 0.000 0.306 178 R C -0.706 175.555 176.300 -0.065 0.000 1.117 178 R CA -0.316 55.749 56.100 -0.058 0.000 1.108 178 R CB 0.700 30.964 30.300 -0.060 0.000 1.126 178 R HN 0.596 nan 8.270 nan 0.000 0.548 179 E N 3.498 123.668 120.200 -0.051 0.000 2.130 179 E HA 0.125 4.459 4.350 -0.027 0.000 0.284 179 E C -0.561 176.028 176.600 -0.019 0.000 1.018 179 E CA -0.855 55.524 56.400 -0.034 0.000 0.817 179 E CB 0.696 30.393 29.700 -0.006 0.000 1.078 179 E HN 0.276 nan 8.360 nan 0.000 0.396 180 I N 8.433 128.990 120.570 -0.021 0.000 2.505 180 I HA 0.103 4.257 4.170 -0.027 0.000 0.287 180 I C -1.847 174.262 176.117 -0.014 0.000 1.104 180 I CA -2.184 59.104 61.300 -0.020 0.000 1.387 180 I CB 0.411 38.400 38.000 -0.019 0.000 1.404 180 I HN 0.464 nan 8.210 nan 0.000 0.528 181 P HA 0.109 nan 4.420 nan 0.000 0.271 181 P C -0.441 176.829 177.300 -0.049 0.000 1.218 181 P CA -0.381 62.702 63.100 -0.028 0.000 0.780 181 P CB 0.658 32.342 31.700 -0.026 0.000 0.901 182 M N 2.726 122.295 119.600 -0.052 0.000 2.240 182 M HA 0.249 4.713 4.480 -0.027 0.000 0.333 182 M C 1.030 177.283 176.300 -0.077 0.000 1.110 182 M CA 0.607 55.864 55.300 -0.071 0.000 1.173 182 M CB 0.208 32.778 32.600 -0.049 0.000 1.458 182 M HN 0.400 nan 8.290 nan 0.000 0.458 183 R N 0.645 121.084 120.500 -0.102 0.000 2.643 183 R HA 0.580 4.903 4.340 -0.027 0.000 0.269 183 R C -3.264 172.986 176.300 -0.084 0.000 1.037 183 R CA -2.063 53.988 56.100 -0.082 0.000 0.894 183 R CB 0.436 30.686 30.300 -0.083 0.000 1.238 183 R HN 0.227 nan 8.270 nan 0.000 0.459 184 P HA -0.041 nan 4.420 nan 0.000 0.257 184 P C 0.663 177.936 177.300 -0.045 0.000 1.162 184 P CA 2.224 65.301 63.100 -0.039 0.000 0.762 184 P CB 0.566 32.250 31.700 -0.026 0.000 0.753 185 G N 2.919 111.701 108.800 -0.029 0.000 2.345 185 G HA2 -0.209 3.735 3.960 -0.027 0.000 0.218 185 G HA3 -0.209 3.735 3.960 -0.027 0.000 0.218 185 G C -0.182 174.682 174.900 -0.059 0.000 1.058 185 G CA 0.218 45.307 45.100 -0.018 0.000 0.632 185 G HN 0.694 nan 8.290 nan 0.000 0.508 186 Q N 0.274 119.955 119.800 -0.199 0.000 2.786 186 Q HA 0.681 5.005 4.340 -0.027 0.000 0.240 186 Q C -0.172 175.486 176.000 -0.569 0.000 0.928 186 Q CA -0.867 54.587 55.803 -0.581 0.000 0.721 186 Q CB 0.735 29.012 28.738 -0.768 0.000 1.318 186 Q HN 0.364 nan 8.270 nan 0.000 0.474 187 L N 3.925 124.977 121.223 -0.286 0.000 2.998 187 L HA 0.431 4.755 4.340 -0.027 0.000 0.234 187 L C -0.827 176.106 176.870 0.105 0.000 1.350 187 L CA -0.221 54.590 54.840 -0.048 0.000 1.202 187 L CB -1.157 40.962 42.059 0.099 0.000 1.583 187 L HN 0.573 nan 8.230 nan 0.000 0.456 188 F N -2.608 117.371 119.950 0.049 0.000 2.817 188 F HA 0.455 4.965 4.527 -0.027 0.000 0.317 188 F C -0.638 175.184 175.800 0.036 0.000 1.168 188 F CA -1.638 56.393 58.000 0.050 0.000 0.911 188 F CB 1.382 40.417 39.000 0.058 0.000 1.337 188 F HN -0.161 nan 8.300 nan 0.000 0.464 189 M N 3.803 123.600 119.600 0.329 0.000 2.156 189 M HA 0.242 4.706 4.480 -0.027 0.000 0.345 189 M C -0.925 175.560 176.300 0.307 0.000 1.398 189 M CA -0.298 55.117 55.300 0.191 0.000 1.148 189 M CB 0.116 32.779 32.600 0.104 0.000 1.663 189 M HN 0.718 nan 8.290 nan 0.000 0.464 190 D N 5.591 126.114 120.400 0.205 0.000 2.348 190 D HA 0.314 4.937 4.640 -0.027 0.000 0.249 190 D C -2.502 173.870 176.300 0.119 0.000 1.110 190 D CA -1.650 52.490 54.000 0.233 0.000 0.967 190 D CB 0.391 41.280 40.800 0.148 0.000 1.139 190 D HN 0.293 nan 8.370 nan 0.000 0.466 191 P HA -0.152 nan 4.420 nan 0.000 0.215 191 P C 1.513 178.825 177.300 0.020 0.000 1.157 191 P CA 1.610 64.743 63.100 0.055 0.000 0.868 191 P CB 0.169 31.908 31.700 0.065 0.000 0.788 192 K N -0.021 120.398 120.400 0.031 0.000 2.009 192 K HA -0.164 4.139 4.320 -0.027 0.000 0.210 192 K C 2.156 178.751 176.600 -0.009 0.000 1.049 192 K CA 1.520 57.815 56.287 0.013 0.000 0.929 192 K CB -0.153 32.360 32.500 0.021 0.000 0.714 192 K HN -0.054 nan 8.250 nan 0.000 0.440 193 R N 0.047 120.541 120.500 -0.009 0.000 2.189 193 R HA -0.035 4.288 4.340 -0.027 0.000 0.218 193 R C 2.364 178.637 176.300 -0.046 0.000 1.074 193 R CA 1.112 57.197 56.100 -0.025 0.000 0.991 193 R CB -0.163 30.122 30.300 -0.025 0.000 0.883 193 R HN 0.396 nan 8.270 nan 0.000 0.457 194 M N 0.705 120.277 119.600 -0.047 0.000 2.077 194 M HA -0.159 4.304 4.480 -0.027 0.000 0.261 194 M C 1.714 177.921 176.300 -0.156 0.000 1.070 194 M CA 1.715 56.965 55.300 -0.083 0.000 1.125 194 M CB 0.059 32.620 32.600 -0.065 0.000 1.339 194 M HN 0.014 nan 8.290 nan 0.000 0.409 195 I N 1.155 121.623 120.570 -0.171 0.000 2.208 195 I HA -0.269 3.885 4.170 -0.027 0.000 0.245 195 I C 2.083 178.060 176.117 -0.234 0.000 1.097 195 I CA 1.693 62.812 61.300 -0.301 0.000 1.363 195 I CB -1.586 36.303 38.000 -0.184 0.000 1.051 195 I HN 0.449 nan 8.210 nan 0.000 0.413 196 E N 0.544 120.680 120.200 -0.107 0.000 2.267 196 E HA -0.154 4.179 4.350 -0.027 0.000 0.197 196 E C 2.053 178.617 176.600 -0.061 0.000 0.998 196 E CA 1.176 57.544 56.400 -0.054 0.000 0.830 196 E CB -0.049 29.636 29.700 -0.026 0.000 0.751 196 E HN 0.508 nan 8.360 nan 0.000 0.491 197 A N 0.036 122.798 122.820 -0.097 0.000 2.169 197 A HA 0.065 4.369 4.320 -0.027 0.000 0.210 197 A C 0.936 178.457 177.584 -0.105 0.000 1.168 197 A CA -0.203 51.785 52.037 -0.082 0.000 0.813 197 A CB 0.208 19.161 19.000 -0.078 0.000 0.861 197 A HN 0.191 nan 8.150 nan 0.000 0.481 198 C N 1.762 120.941 119.300 -0.201 0.000 2.605 198 C HA 0.559 5.003 4.460 -0.027 0.000 0.404 198 C C 0.160 175.131 174.990 -0.030 0.000 1.284 198 C CA -0.054 58.825 59.018 -0.233 0.000 2.199 198 C CB 0.028 27.399 27.740 -0.615 0.000 2.647 198 C HN 0.777 nan 8.230 nan 0.000 0.604 199 D N -0.421 120.042 120.400 0.105 0.000 2.768 199 D HA 0.149 4.772 4.640 -0.027 0.000 0.327 199 D C 0.402 176.850 176.300 0.247 0.000 1.302 199 D CA -0.663 53.478 54.000 0.235 0.000 0.897 199 D CB 0.106 40.995 40.800 0.149 0.000 1.420 199 D HN 0.596 nan 8.370 nan 0.000 0.494 200 E N -0.597 119.741 120.200 0.231 0.000 2.333 200 E HA -0.162 4.172 4.350 -0.027 0.000 0.198 200 E C 0.345 177.186 176.600 0.401 0.000 1.007 200 E CA 0.783 57.340 56.400 0.262 0.000 0.845 200 E CB -0.431 29.380 29.700 0.185 0.000 0.766 200 E HN 0.280 nan 8.360 nan 0.000 0.507 201 N N 0.772 119.650 118.700 0.296 0.000 2.280 201 N HA 0.011 4.735 4.740 -0.027 0.000 0.192 201 N C -0.366 175.034 175.510 -0.183 0.000 1.109 201 N CA 0.347 53.565 53.050 0.279 0.000 0.855 201 N CB 0.696 39.292 38.487 0.182 0.000 0.974 201 N HN 0.052 nan 8.380 nan 0.000 0.482 202 T N 2.289 116.798 114.554 -0.075 0.000 2.769 202 T HA 0.128 4.461 4.350 -0.027 0.000 0.293 202 T C 1.920 176.434 174.700 -0.309 0.000 0.931 202 T CA -0.271 61.717 62.100 -0.186 0.000 1.139 202 T CB 0.490 69.323 68.868 -0.058 0.000 0.881 202 T HN 0.239 nan 8.240 nan 0.000 0.532 203 I N 0.770 121.039 120.570 -0.502 0.000 2.928 203 I HA 0.382 4.536 4.170 -0.027 0.000 0.266 203 I C 0.932 177.023 176.117 -0.043 0.000 1.234 203 I CA 0.150 61.229 61.300 -0.369 0.000 1.483 203 I CB -0.105 37.708 38.000 -0.311 0.000 1.097 203 I HN 0.670 nan 8.210 nan 0.000 0.455 204 G N 0.119 108.878 108.800 -0.070 0.000 2.321 204 G HA2 0.405 4.349 3.960 -0.027 0.000 0.298 204 G HA3 0.405 4.349 3.960 -0.027 0.000 0.298 204 G C -1.724 173.119 174.900 -0.094 0.000 1.385 204 G CA -0.430 44.651 45.100 -0.032 0.000 0.856 204 G HN -0.054 nan 8.290 nan 0.000 0.584 205 V N -0.242 119.615 119.914 -0.095 0.000 2.555 205 V HA 0.668 4.771 4.120 -0.027 0.000 0.302 205 V C -0.208 175.782 176.094 -0.174 0.000 1.038 205 V CA -0.717 61.499 62.300 -0.139 0.000 0.887 205 V CB 1.787 33.542 31.823 -0.112 0.000 0.991 205 V HN 0.762 nan 8.190 nan 0.000 0.434 206 V N 6.659 126.412 119.914 -0.269 0.000 2.305 206 V HA 0.359 4.462 4.120 -0.027 0.000 0.275 206 V C -2.516 173.430 176.094 -0.247 0.000 1.020 206 V CA -1.638 60.454 62.300 -0.347 0.000 0.811 206 V CB 1.438 32.778 31.823 -0.805 0.000 1.031 206 V HN 0.743 nan 8.190 nan 0.000 0.439 207 P HA 0.344 nan 4.420 nan 0.000 0.284 207 P C -0.255 177.017 177.300 -0.046 0.000 1.253 207 P CA -0.153 62.905 63.100 -0.070 0.000 0.800 207 P CB 0.751 32.426 31.700 -0.043 0.000 0.961 208 T N 3.400 117.958 114.554 0.006 0.000 2.781 208 T HA 0.244 4.577 4.350 -0.027 0.000 0.305 208 T C -0.276 174.471 174.700 0.078 0.000 1.001 208 T CA -0.038 62.093 62.100 0.051 0.000 0.950 208 T CB -0.558 68.356 68.868 0.077 0.000 0.955 208 T HN 0.166 nan 8.240 nan 0.000 0.471 209 F N 3.747 123.608 119.950 -0.147 0.000 2.659 209 F HA 0.488 4.999 4.527 -0.027 0.000 0.360 209 F C 1.060 176.850 175.800 -0.017 0.000 1.218 209 F CA -0.752 57.097 58.000 -0.252 0.000 1.317 209 F CB -0.610 38.046 39.000 -0.573 0.000 1.697 209 F HN 0.782 nan 8.300 nan 0.000 0.637 210 G N 2.819 111.615 108.800 -0.008 0.000 2.445 210 G HA2 0.003 3.947 3.960 -0.027 0.000 0.233 210 G HA3 0.003 3.947 3.960 -0.027 0.000 0.233 210 G C -1.109 173.799 174.900 0.013 0.000 1.308 210 G CA -0.777 44.303 45.100 -0.033 0.000 1.179 210 G HN 0.310 nan 8.290 nan 0.000 0.637 211 V N 2.136 122.059 119.914 0.015 0.000 2.540 211 V HA 0.213 4.316 4.120 -0.027 0.000 0.297 211 V C 2.281 178.403 176.094 0.048 0.000 1.024 211 V CA 1.101 63.440 62.300 0.066 0.000 1.105 211 V CB 0.683 32.596 31.823 0.151 0.000 0.938 211 V HN 1.038 nan 8.190 nan 0.000 0.482 212 T N 2.364 116.828 114.554 -0.149 0.000 2.684 212 T HA -0.266 4.067 4.350 -0.027 0.000 0.267 212 T C 1.450 176.110 174.700 -0.067 0.000 1.036 212 T CA 1.966 63.899 62.100 -0.279 0.000 1.148 212 T CB -0.573 67.817 68.868 -0.796 0.000 0.863 212 T HN 0.594 nan 8.240 nan 0.000 0.436 213 Y N 2.704 123.106 120.300 0.170 0.000 2.274 213 Y HA 0.016 4.550 4.550 -0.027 0.000 0.290 213 Y C 3.091 179.194 175.900 0.339 0.000 1.145 213 Y CA 1.259 59.526 58.100 0.280 0.000 1.203 213 Y CB -0.886 37.715 38.460 0.235 0.000 0.984 213 Y HN 0.579 nan 8.280 nan 0.000 0.533 214 T N -6.125 108.636 114.554 0.344 0.000 2.955 214 T HA 0.461 4.795 4.350 -0.027 0.000 0.251 214 T C 1.811 176.594 174.700 0.140 0.000 1.002 214 T CA 0.440 62.674 62.100 0.225 0.000 0.970 214 T CB 0.292 69.278 68.868 0.197 0.000 1.091 214 T HN 0.399 nan 8.240 nan 0.000 0.495 215 G N 1.849 110.724 108.800 0.126 0.000 2.176 215 G HA2 -0.227 3.717 3.960 -0.027 0.000 0.253 215 G HA3 -0.227 3.717 3.960 -0.027 0.000 0.253 215 G C -0.061 174.753 174.900 -0.143 0.000 0.979 215 G CA -0.032 45.083 45.100 0.026 0.000 0.641 215 G HN 0.626 nan 8.290 nan 0.000 0.530 216 N N -0.234 118.400 118.700 -0.109 0.000 2.495 216 N HA 0.552 5.276 4.740 -0.027 0.000 0.280 216 N C -0.435 174.891 175.510 -0.308 0.000 1.168 216 N CA -0.286 52.620 53.050 -0.241 0.000 0.978 216 N CB 0.480 38.910 38.487 -0.096 0.000 1.191 216 N HN 0.077 nan 8.380 nan 0.000 0.497 217 Y N 0.522 120.534 120.300 -0.479 0.000 2.299 217 Y HA 0.160 4.693 4.550 -0.028 0.000 0.326 217 Y C 0.928 176.393 175.900 -0.725 0.000 1.164 217 Y CA -0.213 57.447 58.100 -0.733 0.000 1.234 217 Y CB 0.545 38.306 38.460 -1.165 0.000 1.219 217 Y HN 0.253 nan 8.280 nan 0.000 0.497 218 E N 3.204 123.251 120.200 -0.255 0.000 2.115 218 E HA 0.218 4.551 4.350 -0.027 0.000 0.282 218 E C -1.318 175.180 176.600 -0.170 0.000 0.987 218 E CA -0.528 55.747 56.400 -0.207 0.000 0.797 218 E CB 0.620 30.308 29.700 -0.020 0.000 1.086 218 E HN 0.353 nan 8.360 nan 0.000 0.397 219 F N 4.289 124.255 119.950 0.027 0.000 2.444 219 F HA 0.169 4.679 4.527 -0.027 0.000 0.360 219 F C -1.380 174.432 175.800 0.020 0.000 1.106 219 F CA -2.072 55.964 58.000 0.059 0.000 1.170 219 F CB 0.672 39.686 39.000 0.023 0.000 1.113 219 F HN 0.418 nan 8.300 nan 0.000 0.521 220 P HA -0.201 nan 4.420 nan 0.000 0.217 220 P C 1.678 179.034 177.300 0.094 0.000 1.150 220 P CA 1.089 64.229 63.100 0.066 0.000 0.832 220 P CB 0.131 31.812 31.700 -0.031 0.000 0.787 221 Q N -0.235 119.614 119.800 0.082 0.000 2.045 221 Q HA -0.165 4.159 4.340 -0.027 0.000 0.206 221 Q C -0.666 175.383 176.000 0.082 0.000 0.991 221 Q CA 2.600 58.429 55.803 0.043 0.000 0.851 221 Q CB -1.568 27.162 28.738 -0.013 0.000 0.911 221 Q HN 0.221 nan 8.270 nan 0.000 0.418 222 P HA -0.131 nan 4.420 nan 0.000 0.218 222 P C 0.916 178.270 177.300 0.089 0.000 1.149 222 P CA 1.123 64.269 63.100 0.077 0.000 0.817 222 P CB -0.028 31.719 31.700 0.078 0.000 0.785 223 L N -1.818 119.463 121.223 0.096 0.000 2.109 223 L HA -0.170 4.153 4.340 -0.027 0.000 0.207 223 L C 2.722 179.630 176.870 0.063 0.000 1.086 223 L CA 1.256 56.136 54.840 0.066 0.000 0.760 223 L CB -1.181 40.907 42.059 0.049 0.000 0.910 223 L HN 0.141 nan 8.230 nan 0.000 0.437 224 H N 0.828 119.901 119.070 0.004 0.000 2.319 224 H HA -0.193 4.347 4.556 -0.027 0.000 0.299 224 H C 1.681 177.019 175.328 0.016 0.000 1.092 224 H CA 2.026 58.074 56.048 0.001 0.000 1.302 224 H CB 0.108 29.859 29.762 -0.018 0.000 1.373 224 H HN 0.306 nan 8.280 nan 0.000 0.497 225 D N 0.441 120.962 120.400 0.201 0.000 2.116 225 D HA -0.136 4.488 4.640 -0.027 0.000 0.193 225 D C 2.258 178.610 176.300 0.086 0.000 0.998 225 D CA 1.413 55.495 54.000 0.136 0.000 0.836 225 D CB -0.547 40.306 40.800 0.089 0.000 0.951 225 D HN 0.480 nan 8.370 nan 0.000 0.449 226 A N 0.529 123.388 122.820 0.065 0.000 1.902 226 A HA -0.116 4.188 4.320 -0.027 0.000 0.217 226 A C 2.402 180.024 177.584 0.063 0.000 1.181 226 A CA 0.911 52.981 52.037 0.054 0.000 0.623 226 A CB -0.725 18.291 19.000 0.027 0.000 0.818 226 A HN 0.229 nan 8.150 nan 0.000 0.443 227 L N -0.636 120.595 121.223 0.013 0.000 2.201 227 L HA -0.140 4.183 4.340 -0.027 0.000 0.212 227 L C 1.882 178.790 176.870 0.063 0.000 1.105 227 L CA 1.014 55.869 54.840 0.025 0.000 0.775 227 L CB -0.562 41.440 42.059 -0.095 0.000 0.913 227 L HN 0.306 nan 8.230 nan 0.000 0.440 228 D N 0.296 120.709 120.400 0.023 0.000 2.117 228 D HA -0.194 4.429 4.640 -0.027 0.000 0.198 228 D C 2.104 178.448 176.300 0.073 0.000 0.982 228 D CA 1.159 55.187 54.000 0.046 0.000 0.828 228 D CB 0.051 40.898 40.800 0.078 0.000 0.967 228 D HN 0.213 nan 8.370 nan 0.000 0.464 229 K N -0.299 120.156 120.400 0.092 0.000 2.097 229 K HA -0.138 4.166 4.320 -0.027 0.000 0.205 229 K C 2.097 178.771 176.600 0.123 0.000 1.050 229 K CA 0.543 56.885 56.287 0.092 0.000 0.938 229 K CB -0.209 32.346 32.500 0.092 0.000 0.718 229 K HN -0.021 nan 8.250 nan 0.000 0.442 230 F N 2.193 122.144 119.950 0.002 0.000 2.134 230 F HA -0.201 4.310 4.527 -0.027 0.000 0.299 230 F C 2.461 178.264 175.800 0.006 0.000 1.097 230 F CA 1.827 59.829 58.000 0.004 0.000 1.264 230 F CB -0.303 38.697 39.000 -0.001 0.000 1.001 230 F HN 0.167 nan 8.300 nan 0.000 0.479 231 Q N -0.080 119.740 119.800 0.032 0.000 2.079 231 Q HA -0.143 4.181 4.340 -0.027 0.000 0.200 231 Q C 2.324 178.273 176.000 -0.084 0.000 0.974 231 Q CA 1.436 57.202 55.803 -0.061 0.000 0.840 231 Q CB -0.363 28.384 28.738 0.015 0.000 0.898 231 Q HN 0.443 nan 8.270 nan 0.000 0.430 232 A N 0.940 123.740 122.820 -0.033 0.000 1.978 232 A HA -0.216 4.088 4.320 -0.027 0.000 0.220 232 A C 1.496 179.044 177.584 -0.059 0.000 1.170 232 A CA 1.909 53.928 52.037 -0.030 0.000 0.636 232 A CB -0.407 18.593 19.000 0.000 0.000 0.810 232 A HN 0.481 nan 8.150 nan 0.000 0.448 233 D N -1.362 118.984 120.400 -0.090 0.000 2.216 233 D HA -0.038 4.586 4.640 -0.027 0.000 0.208 233 D C 1.995 178.188 176.300 -0.178 0.000 0.960 233 D CA 1.918 55.854 54.000 -0.106 0.000 0.861 233 D CB -0.290 40.467 40.800 -0.072 0.000 0.985 233 D HN 0.627 nan 8.370 nan 0.000 0.493 234 T N -4.089 110.272 114.554 -0.322 0.000 2.971 234 T HA 0.384 4.718 4.350 -0.027 0.000 0.252 234 T C 1.673 176.229 174.700 -0.240 0.000 1.022 234 T CA 0.736 62.628 62.100 -0.347 0.000 0.980 234 T CB 0.975 69.445 68.868 -0.664 0.000 1.044 234 T HN 0.166 nan 8.240 nan 0.000 0.501 235 G N 1.791 110.471 108.800 -0.199 0.000 2.179 235 G HA2 -0.201 3.742 3.960 -0.027 0.000 0.260 235 G HA3 -0.201 3.742 3.960 -0.027 0.000 0.260 235 G C 0.034 174.881 174.900 -0.089 0.000 0.977 235 G CA 0.107 45.141 45.100 -0.109 0.000 0.641 235 G HN 0.670 nan 8.290 nan 0.000 0.533 236 I N 1.622 122.099 120.570 -0.155 0.000 2.396 236 I HA 0.278 4.432 4.170 -0.027 0.000 0.289 236 I C -0.234 175.923 176.117 0.067 0.000 1.056 236 I CA -0.372 60.910 61.300 -0.029 0.000 1.365 236 I CB 1.090 39.082 38.000 -0.013 0.000 1.407 236 I HN 0.031 nan 8.210 nan 0.000 0.509 237 D N 8.539 128.998 120.400 0.098 0.000 2.443 237 D HA 0.422 5.046 4.640 -0.027 0.000 0.221 237 D C -0.545 175.839 176.300 0.140 0.000 1.097 237 D CA -0.223 53.839 54.000 0.104 0.000 0.865 237 D CB 0.627 41.471 40.800 0.073 0.000 1.034 237 D HN 0.286 nan 8.370 nan 0.000 0.511 238 I N 3.070 123.723 120.570 0.139 0.000 2.377 238 I HA 0.275 4.429 4.170 -0.027 0.000 0.293 238 I C 0.366 176.516 176.117 0.055 0.000 0.987 238 I CA -0.846 60.523 61.300 0.114 0.000 1.185 238 I CB 1.586 39.646 38.000 0.100 0.000 1.341 238 I HN 0.202 nan 8.210 nan 0.000 0.455 239 D N 6.082 126.526 120.400 0.074 0.000 2.440 239 D HA 0.611 5.235 4.640 -0.027 0.000 0.258 239 D C -0.420 175.901 176.300 0.035 0.000 1.092 239 D CA -0.315 53.722 54.000 0.061 0.000 1.016 239 D CB 1.797 42.668 40.800 0.119 0.000 1.141 239 D HN 0.294 nan 8.370 nan 0.000 0.552 240 M N -0.005 119.616 119.600 0.034 0.000 2.602 240 M HA 0.333 4.797 4.480 -0.027 0.000 0.312 240 M C -0.819 175.502 176.300 0.035 0.000 1.181 240 M CA -0.784 54.518 55.300 0.003 0.000 0.910 240 M CB 2.502 35.082 32.600 -0.034 0.000 1.723 240 M HN 0.308 nan 8.290 nan 0.000 0.459 241 H N 1.707 120.725 119.070 -0.088 0.000 2.658 241 H HA 0.513 5.053 4.556 -0.028 0.000 0.337 241 H C -1.690 173.560 175.328 -0.129 0.000 1.009 241 H CA -0.626 55.370 56.048 -0.086 0.000 1.231 241 H CB 1.066 30.799 29.762 -0.048 0.000 1.508 241 H HN 0.540 nan 8.280 nan 0.000 0.517 242 I N 4.314 124.480 120.570 -0.675 0.000 2.312 242 I HA 0.087 4.241 4.170 -0.027 0.000 0.291 242 I C 0.221 176.096 176.117 -0.404 0.000 1.031 242 I CA -0.399 60.639 61.300 -0.436 0.000 1.293 242 I CB 0.852 38.630 38.000 -0.369 0.000 1.403 242 I HN 0.735 nan 8.210 nan 0.000 0.484 243 D N 6.718 127.075 120.400 -0.071 0.000 2.453 243 D HA 0.307 4.931 4.640 -0.027 0.000 0.223 243 D C 0.373 176.704 176.300 0.052 0.000 1.183 243 D CA -0.195 53.892 54.000 0.144 0.000 0.933 243 D CB 0.780 41.804 40.800 0.374 0.000 1.038 243 D HN 0.599 nan 8.370 nan 0.000 0.513 244 A N 3.308 126.104 122.820 -0.039 0.000 3.012 244 A HA 0.519 4.822 4.320 -0.027 0.000 0.295 244 A C 1.746 179.371 177.584 0.068 0.000 1.338 244 A CA 0.223 52.221 52.037 -0.064 0.000 0.981 244 A CB -0.131 18.659 19.000 -0.350 0.000 1.091 244 A HN 0.541 nan 8.150 nan 0.000 0.602 245 A N 0.640 123.544 122.820 0.140 0.000 1.940 245 A HA -0.222 4.081 4.320 -0.027 0.000 0.221 245 A C 2.457 180.241 177.584 0.334 0.000 1.190 245 A CA 2.782 54.949 52.037 0.217 0.000 0.647 245 A CB -0.555 18.530 19.000 0.141 0.000 0.821 245 A HN 1.148 nan 8.150 nan 0.000 0.457 246 S N -2.066 113.819 115.700 0.308 0.000 2.517 246 S HA 0.251 4.705 4.470 -0.027 0.000 0.228 246 S C 2.108 176.883 174.600 0.290 0.000 1.060 246 S CA 0.908 59.394 58.200 0.476 0.000 0.937 246 S CB -1.092 62.417 63.200 0.516 0.000 0.840 246 S HN 0.728 nan 8.310 nan 0.000 0.546 247 G N 1.498 110.335 108.800 0.063 0.000 2.479 247 G HA2 0.072 4.016 3.960 -0.027 0.000 0.220 247 G HA3 0.072 4.016 3.960 -0.027 0.000 0.220 247 G C 1.373 176.180 174.900 -0.155 0.000 1.115 247 G CA 0.679 45.686 45.100 -0.156 0.000 0.757 247 G HN 0.671 nan 8.290 nan 0.000 0.560 248 G N 0.032 108.768 108.800 -0.107 0.000 2.462 248 G HA2 -0.093 3.850 3.960 -0.027 0.000 0.220 248 G HA3 -0.093 3.850 3.960 -0.027 0.000 0.220 248 G C 0.941 175.858 174.900 0.029 0.000 1.121 248 G CA 0.346 45.370 45.100 -0.127 0.000 0.758 248 G HN 0.384 nan 8.290 nan 0.000 0.559 249 F N -0.459 119.772 119.950 0.468 0.000 2.735 249 F HA 0.510 5.022 4.527 -0.025 0.000 0.304 249 F C 1.370 177.567 175.800 0.661 0.000 1.119 249 F CA -0.331 58.030 58.000 0.602 0.000 1.280 249 F CB 0.516 39.929 39.000 0.688 0.000 0.994 249 F HN -0.015 nan 8.300 nan 0.000 0.520 250 L N -1.445 120.072 121.223 0.490 0.000 2.738 250 L HA 0.305 4.628 4.340 -0.027 0.000 0.175 250 L C 2.434 179.510 176.870 0.343 0.000 1.125 250 L CA 0.758 55.868 54.840 0.450 0.000 0.857 250 L CB -0.862 41.324 42.059 0.212 0.000 1.300 250 L HN -0.014 nan 8.230 nan 0.000 0.499 251 A N 1.004 123.930 122.820 0.177 0.000 1.948 251 A HA -0.131 4.173 4.320 -0.027 0.000 0.220 251 A C -0.498 177.183 177.584 0.162 0.000 1.177 251 A CA 2.010 54.141 52.037 0.156 0.000 0.636 251 A CB -1.835 17.191 19.000 0.045 0.000 0.815 251 A HN 0.275 nan 8.150 nan 0.000 0.449 252 P HA -0.069 nan 4.420 nan 0.000 0.222 252 P C 0.649 177.811 177.300 -0.229 0.000 1.147 252 P CA 0.912 63.920 63.100 -0.153 0.000 0.790 252 P CB -0.065 31.375 31.700 -0.433 0.000 0.780 253 F N -1.536 118.539 119.950 0.208 0.000 2.383 253 F HA 0.034 4.545 4.527 -0.026 0.000 0.287 253 F C 2.053 177.947 175.800 0.157 0.000 1.069 253 F CA 0.590 58.701 58.000 0.185 0.000 1.402 253 F CB -1.203 37.947 39.000 0.249 0.000 1.116 253 F HN -0.246 nan 8.300 nan 0.000 0.549 254 V N -2.933 117.178 119.914 0.328 0.000 3.661 254 V HA 0.645 4.748 4.120 -0.027 0.000 0.271 254 V C 0.637 176.783 176.094 0.088 0.000 1.315 254 V CA 0.548 62.950 62.300 0.171 0.000 1.072 254 V CB -0.101 31.774 31.823 0.087 0.000 0.830 254 V HN 0.121 nan 8.190 nan 0.000 0.443 255 A N 1.323 124.220 122.820 0.127 0.000 3.453 255 A HA 0.623 4.926 4.320 -0.027 0.000 0.262 255 A C -1.357 176.318 177.584 0.151 0.000 1.026 255 A CA -0.357 51.751 52.037 0.118 0.000 0.938 255 A CB 0.252 19.334 19.000 0.135 0.000 1.246 255 A HN 0.293 nan 8.150 nan 0.000 0.546 256 P HA -0.156 nan 4.420 nan 0.000 0.221 256 P C 0.302 177.667 177.300 0.109 0.000 1.145 256 P CA 1.143 64.321 63.100 0.130 0.000 0.795 256 P CB 0.304 32.067 31.700 0.104 0.000 0.775 257 D N 0.051 120.500 120.400 0.082 0.000 2.317 257 D HA 0.031 4.655 4.640 -0.027 0.000 0.211 257 D C 1.114 177.446 176.300 0.053 0.000 0.966 257 D CA 0.311 54.337 54.000 0.042 0.000 0.876 257 D CB -0.172 40.641 40.800 0.021 0.000 0.927 257 D HN 0.297 nan 8.370 nan 0.000 0.519 258 I N 1.842 122.493 120.570 0.134 0.000 2.587 258 I HA -0.075 4.078 4.170 -0.027 0.000 0.284 258 I C 0.185 176.398 176.117 0.161 0.000 1.134 258 I CA -0.073 61.341 61.300 0.190 0.000 1.410 258 I CB 0.893 39.105 38.000 0.354 0.000 1.392 258 I HN -0.335 nan 8.210 nan 0.000 0.545 259 V N 8.298 128.230 119.914 0.030 0.000 2.322 259 V HA 0.063 4.167 4.120 -0.027 0.000 0.258 259 V C 0.597 176.611 176.094 -0.132 0.000 1.074 259 V CA -0.069 62.157 62.300 -0.123 0.000 0.909 259 V CB -0.159 31.570 31.823 -0.156 0.000 1.090 259 V HN 0.929 nan 8.190 nan 0.000 0.486 260 W N 3.337 124.401 121.300 -0.394 0.000 2.592 260 W HA 0.254 4.898 4.660 -0.028 0.000 0.306 260 W C 0.030 176.162 176.519 -0.645 0.000 0.991 260 W CA 0.202 57.181 57.345 -0.611 0.000 1.430 260 W CB -0.094 28.622 29.460 -1.241 0.000 1.017 260 W HN 0.620 nan 8.180 nan 0.000 0.557 261 D N 0.828 120.314 120.400 -1.523 0.000 2.390 261 D HA 0.156 4.780 4.640 -0.027 0.000 0.279 261 D C 0.878 176.680 176.300 -0.830 0.000 1.193 261 D CA -0.415 52.647 54.000 -1.564 0.000 1.112 261 D CB -0.590 39.059 40.800 -1.920 0.000 1.182 261 D HN -0.237 nan 8.370 nan 0.000 0.569 262 F N -0.366 119.307 119.950 -0.463 0.000 2.583 262 F HA 0.123 4.634 4.527 -0.028 0.000 0.297 262 F C 2.274 177.946 175.800 -0.213 0.000 1.131 262 F CA 0.395 58.253 58.000 -0.237 0.000 1.467 262 F CB -0.491 38.440 39.000 -0.115 0.000 1.097 262 F HN 0.044 nan 8.300 nan 0.000 0.586 263 R N -0.207 120.190 120.500 -0.172 0.000 2.189 263 R HA -0.005 4.319 4.340 -0.027 0.000 0.223 263 R C 0.351 176.524 176.300 -0.211 0.000 1.092 263 R CA 0.472 56.445 56.100 -0.212 0.000 0.989 263 R CB -0.167 29.931 30.300 -0.336 0.000 0.876 263 R HN 0.215 nan 8.270 nan 0.000 0.457 264 L N 1.423 122.498 121.223 -0.245 0.000 2.265 264 L HA 0.192 4.516 4.340 -0.027 0.000 0.288 264 L C -1.672 175.158 176.870 -0.066 0.000 1.058 264 L CA -2.016 52.633 54.840 -0.318 0.000 0.809 264 L CB 1.383 43.231 42.059 -0.351 0.000 1.179 264 L HN -0.191 nan 8.230 nan 0.000 0.429 265 P HA -0.171 nan 4.420 nan 0.000 0.216 265 P C 1.171 178.625 177.300 0.257 0.000 1.154 265 P CA 1.496 64.700 63.100 0.172 0.000 0.865 265 P CB 0.150 31.954 31.700 0.174 0.000 0.789 266 R N -1.062 119.706 120.500 0.446 0.000 2.280 266 R HA 0.038 4.362 4.340 -0.027 0.000 0.207 266 R C 0.159 176.542 176.300 0.138 0.000 1.043 266 R CA 0.199 56.398 56.100 0.166 0.000 1.006 266 R CB -0.461 29.750 30.300 -0.150 0.000 0.885 266 R HN 0.086 nan 8.270 nan 0.000 0.467 267 V N 2.695 122.695 119.914 0.144 0.000 2.397 267 V HA -0.001 4.103 4.120 -0.027 0.000 0.262 267 V C 0.846 177.075 176.094 0.224 0.000 1.047 267 V CA 0.482 62.811 62.300 0.049 0.000 1.003 267 V CB 1.061 32.774 31.823 -0.182 0.000 1.037 267 V HN 0.121 nan 8.190 nan 0.000 0.480 268 K N 2.596 123.139 120.400 0.238 0.000 2.356 268 K HA 0.183 4.486 4.320 -0.027 0.000 0.195 268 K C 0.668 177.552 176.600 0.472 0.000 1.037 268 K CA 0.419 56.924 56.287 0.365 0.000 1.014 268 K CB 0.545 33.237 32.500 0.319 0.000 0.815 268 K HN 0.781 nan 8.250 nan 0.000 0.507 269 S N -0.450 115.416 115.700 0.278 0.000 2.565 269 S HA 0.688 5.142 4.470 -0.027 0.000 0.269 269 S C -0.712 173.714 174.600 -0.290 0.000 1.153 269 S CA -1.019 57.231 58.200 0.085 0.000 0.835 269 S CB 1.696 64.811 63.200 -0.141 0.000 1.122 269 S HN 0.003 nan 8.310 nan 0.000 0.462 270 I N 1.516 121.885 120.570 -0.335 0.000 2.752 270 I HA 0.610 4.763 4.170 -0.027 0.000 0.295 270 I C -0.643 175.352 176.117 -0.203 0.000 1.219 270 I CA -0.599 60.349 61.300 -0.587 0.000 1.030 270 I CB 2.699 40.172 38.000 -0.878 0.000 1.259 270 I HN 0.953 nan 8.210 nan 0.000 0.423 271 S N 3.458 119.056 115.700 -0.170 0.000 2.599 271 S HA 1.004 5.458 4.470 -0.027 0.000 0.294 271 S C -0.780 173.939 174.600 0.199 0.000 1.094 271 S CA -0.689 57.617 58.200 0.176 0.000 0.931 271 S CB 2.679 66.032 63.200 0.255 0.000 1.093 271 S HN 1.000 nan 8.310 nan 0.000 0.488 272 A N 0.803 123.883 122.820 0.432 0.000 2.610 272 A HA 0.793 5.097 4.320 -0.027 0.000 0.291 272 A C -0.861 177.026 177.584 0.504 0.000 1.086 272 A CA -0.849 51.477 52.037 0.481 0.000 0.677 272 A CB 1.143 20.532 19.000 0.647 0.000 1.278 272 A HN 0.851 nan 8.150 nan 0.000 0.414 273 S N 0.356 116.318 115.700 0.436 0.000 2.422 273 S HA 0.456 4.910 4.470 -0.027 0.000 0.308 273 S C 1.348 176.096 174.600 0.246 0.000 1.097 273 S CA 0.085 58.371 58.200 0.143 0.000 1.099 273 S CB 1.349 64.579 63.200 0.050 0.000 0.976 273 S HN 1.294 nan 8.310 nan 0.000 0.471 274 G N 1.984 110.851 108.800 0.113 0.000 2.422 274 G HA2 -0.186 3.758 3.960 -0.027 0.000 0.218 274 G HA3 -0.186 3.758 3.960 -0.027 0.000 0.218 274 G C 0.985 175.879 174.900 -0.009 0.000 1.140 274 G CA 0.384 45.530 45.100 0.076 0.000 0.775 274 G HN 0.938 nan 8.290 nan 0.000 0.545 275 H N -0.610 118.496 119.070 0.061 0.000 2.547 275 H HA 0.364 4.904 4.556 -0.028 0.000 0.274 275 H C 1.269 176.602 175.328 0.007 0.000 1.024 275 H CA 0.121 56.174 56.048 0.009 0.000 1.155 275 H CB 0.240 29.988 29.762 -0.024 0.000 1.344 275 H HN 0.250 nan 8.280 nan 0.000 0.598 276 K N 0.471 121.012 120.400 0.234 0.000 4.447 276 K HA 0.170 4.474 4.320 -0.027 0.000 0.186 276 K C 0.592 177.160 176.600 -0.053 0.000 1.136 276 K CA -0.500 55.854 56.287 0.111 0.000 1.893 276 K CB 0.059 32.734 32.500 0.292 0.000 2.651 276 K HN 0.030 nan 8.250 nan 0.000 0.552 277 F N 1.361 121.501 119.950 0.317 0.000 2.802 277 F HA 0.073 4.584 4.527 -0.026 0.000 0.300 277 F C 1.780 177.778 175.800 0.331 0.000 1.168 277 F CA 0.302 58.493 58.000 0.317 0.000 1.433 277 F CB -0.218 39.004 39.000 0.369 0.000 1.115 277 F HN 0.458 nan 8.300 nan 0.000 0.582 278 G N -0.427 108.489 108.800 0.192 0.000 2.744 278 G HA2 0.016 3.959 3.960 -0.027 0.000 0.211 278 G HA3 0.016 3.959 3.960 -0.027 0.000 0.211 278 G C 1.172 176.109 174.900 0.062 0.000 1.143 278 G CA 0.206 45.120 45.100 -0.309 0.000 0.788 278 G HN 0.471 nan 8.290 nan 0.000 0.534 279 L N -2.256 119.017 121.223 0.083 0.000 4.696 279 L HA -0.211 4.113 4.340 -0.027 0.000 0.425 279 L C 1.270 178.160 176.870 0.033 0.000 1.115 279 L CA 0.031 54.897 54.840 0.044 0.000 0.996 279 L CB -2.277 39.759 42.059 -0.039 0.000 2.077 279 L HN 0.395 nan 8.230 nan 0.000 0.792 280 A N -0.410 122.425 122.820 0.026 0.000 2.271 280 A HA 0.749 5.053 4.320 -0.027 0.000 0.288 280 A C -2.136 175.465 177.584 0.028 0.000 1.094 280 A CA -1.061 50.987 52.037 0.018 0.000 0.828 280 A CB 0.282 19.291 19.000 0.015 0.000 1.091 280 A HN -0.008 nan 8.150 nan 0.000 0.493 281 P HA 0.243 nan 4.420 nan 0.000 0.274 281 P C -0.420 176.884 177.300 0.006 0.000 1.231 281 P CA -0.340 62.731 63.100 -0.048 0.000 0.790 281 P CB 0.325 31.956 31.700 -0.115 0.000 0.951 282 L N 1.791 122.989 121.223 -0.042 0.000 2.653 282 L HA 0.058 4.381 4.340 -0.027 0.000 0.288 282 L C 1.416 178.281 176.870 -0.008 0.000 1.243 282 L CA 1.434 56.212 54.840 -0.103 0.000 0.906 282 L CB -1.027 40.915 42.059 -0.195 0.000 1.154 282 L HN 0.864 nan 8.230 nan 0.000 0.498 283 G N 2.246 111.156 108.800 0.182 0.000 2.186 283 G HA2 -0.168 3.776 3.960 -0.027 0.000 0.130 283 G HA3 -0.168 3.776 3.960 -0.027 0.000 0.130 283 G C -0.508 174.370 174.900 -0.037 0.000 1.031 283 G CA -0.315 44.816 45.100 0.052 0.000 0.697 283 G HN 0.765 nan 8.290 nan 0.000 0.494 284 C N 0.499 119.803 119.300 0.007 0.000 2.607 284 C HA 0.905 5.349 4.460 -0.027 0.000 0.350 284 C C 0.520 175.201 174.990 -0.514 0.000 1.101 284 C CA 0.686 59.520 59.018 -0.306 0.000 1.282 284 C CB 0.665 28.298 27.740 -0.179 0.000 1.825 284 C HN 1.535 nan 8.230 nan 0.000 0.460 285 G N 3.459 111.895 108.800 -0.607 0.000 2.672 285 G HA2 0.808 4.752 3.960 -0.027 0.000 0.292 285 G HA3 0.808 4.752 3.960 -0.027 0.000 0.292 285 G C -2.132 172.404 174.900 -0.607 0.000 1.375 285 G CA -0.537 44.307 45.100 -0.427 0.000 0.890 285 G HN 0.728 nan 8.290 nan 0.000 0.476 286 W N -0.686 120.704 121.300 0.150 0.000 3.032 286 W HA 0.626 5.269 4.660 -0.029 0.000 0.335 286 W C -0.867 175.782 176.519 0.217 0.000 1.154 286 W CA -0.911 56.553 57.345 0.198 0.000 1.204 286 W CB 2.569 32.193 29.460 0.274 0.000 1.416 286 W HN 0.436 nan 8.180 nan 0.000 0.521 287 V N 5.364 125.517 119.914 0.398 0.000 2.668 287 V HA 0.633 4.737 4.120 -0.027 0.000 0.304 287 V C -1.493 174.665 176.094 0.106 0.000 1.071 287 V CA -0.756 61.643 62.300 0.164 0.000 0.894 287 V CB 1.131 32.892 31.823 -0.103 0.000 1.008 287 V HN 0.435 nan 8.190 nan 0.000 0.425 288 I N 6.100 126.756 120.570 0.144 0.000 2.569 288 I HA 0.547 4.701 4.170 -0.027 0.000 0.296 288 I C -0.493 175.706 176.117 0.137 0.000 1.028 288 I CA -0.592 60.865 61.300 0.262 0.000 1.082 288 I CB 2.108 40.406 38.000 0.496 0.000 1.264 288 I HN 0.606 nan 8.210 nan 0.000 0.429 289 W N 4.463 125.960 121.300 0.329 0.000 2.578 289 W HA 0.343 4.987 4.660 -0.028 0.000 0.346 289 W C 1.353 177.819 176.519 -0.090 0.000 1.075 289 W CA -0.586 56.908 57.345 0.248 0.000 1.233 289 W CB 1.743 31.315 29.460 0.187 0.000 1.358 289 W HN 0.611 nan 8.180 nan 0.000 0.574 290 R N 0.242 120.726 120.500 -0.026 0.000 2.189 290 R HA -0.089 4.234 4.340 -0.027 0.000 0.223 290 R C -0.517 175.659 176.300 -0.206 0.000 1.092 290 R CA 1.458 57.233 56.100 -0.541 0.000 0.989 290 R CB -0.156 29.964 30.300 -0.300 0.000 0.876 290 R HN 0.463 nan 8.270 nan 0.000 0.457 291 D N -1.572 118.836 120.400 0.013 0.000 2.769 291 D HA -0.094 4.530 4.640 -0.027 0.000 0.309 291 D C -0.012 176.322 176.300 0.058 0.000 1.315 291 D CA -0.509 53.503 54.000 0.020 0.000 0.780 291 D CB 0.364 41.162 40.800 -0.003 0.000 1.312 291 D HN 0.107 nan 8.370 nan 0.000 0.437 292 E N -0.241 119.971 120.200 0.019 0.000 2.204 292 E HA -0.255 4.079 4.350 -0.027 0.000 0.195 292 E C 1.322 177.904 176.600 -0.030 0.000 0.990 292 E CA 1.191 57.582 56.400 -0.016 0.000 0.821 292 E CB -0.059 29.628 29.700 -0.022 0.000 0.750 292 E HN 0.616 nan 8.360 nan 0.000 0.477 293 E N 1.217 121.419 120.200 0.004 0.000 2.150 293 E HA -0.153 4.181 4.350 -0.027 0.000 0.193 293 E C 1.921 178.543 176.600 0.035 0.000 0.985 293 E CA 0.939 57.347 56.400 0.014 0.000 0.814 293 E CB -0.107 29.612 29.700 0.031 0.000 0.752 293 E HN 0.367 nan 8.360 nan 0.000 0.466 294 A N 0.686 123.554 122.820 0.080 0.000 2.209 294 A HA 0.019 4.323 4.320 -0.027 0.000 0.212 294 A C 0.908 178.518 177.584 0.044 0.000 1.158 294 A CA 0.242 52.382 52.037 0.171 0.000 0.742 294 A CB -0.016 19.193 19.000 0.349 0.000 0.790 294 A HN 0.263 nan 8.150 nan 0.000 0.472 295 L N 0.580 121.681 121.223 -0.204 0.000 2.345 295 L HA 0.523 4.847 4.340 -0.027 0.000 0.274 295 L C -2.917 173.747 176.870 -0.344 0.000 0.999 295 L CA -2.519 52.003 54.840 -0.529 0.000 0.849 295 L CB 1.333 42.820 42.059 -0.954 0.000 1.220 295 L HN -0.167 nan 8.230 nan 0.000 0.422 296 P HA 0.049 nan 4.420 nan 0.000 0.262 296 P C 0.080 177.209 177.300 -0.285 0.000 1.199 296 P CA 0.045 63.045 63.100 -0.166 0.000 0.763 296 P CB 0.481 32.158 31.700 -0.037 0.000 0.790 297 Q N 3.669 123.351 119.800 -0.197 0.000 2.364 297 Q HA -0.187 4.136 4.340 -0.027 0.000 0.209 297 Q C 0.928 176.786 176.000 -0.237 0.000 0.977 297 Q CA 1.065 56.738 55.803 -0.217 0.000 0.885 297 Q CB -0.302 28.352 28.738 -0.141 0.000 0.941 297 Q HN 0.441 nan 8.270 nan 0.000 0.464 298 E N 1.314 121.405 120.200 -0.182 0.000 2.409 298 E HA -0.104 4.230 4.350 -0.027 0.000 0.198 298 E C 1.675 178.105 176.600 -0.285 0.000 1.024 298 E CA 0.604 56.909 56.400 -0.158 0.000 0.861 298 E CB -0.191 29.537 29.700 0.048 0.000 0.788 298 E HN 0.498 nan 8.360 nan 0.000 0.521 299 L N 0.803 121.748 121.223 -0.464 0.000 2.529 299 L HA 0.130 4.454 4.340 -0.027 0.000 0.223 299 L C 0.446 177.031 176.870 -0.475 0.000 1.113 299 L CA -0.075 54.397 54.840 -0.612 0.000 0.861 299 L CB 0.570 41.953 42.059 -1.127 0.000 1.012 299 L HN -0.134 nan 8.230 nan 0.000 0.461 300 V N -0.013 119.667 119.914 -0.389 0.000 2.472 300 V HA 0.260 4.363 4.120 -0.027 0.000 0.290 300 V C -0.581 175.474 176.094 -0.066 0.000 1.037 300 V CA -0.378 61.830 62.300 -0.152 0.000 0.908 300 V CB 1.493 33.196 31.823 -0.200 0.000 0.985 300 V HN -0.082 nan 8.190 nan 0.000 0.454 301 F N 2.883 122.838 119.950 0.007 0.000 2.375 301 F HA 0.435 4.946 4.527 -0.027 0.000 0.361 301 F C 0.733 176.561 175.800 0.047 0.000 1.117 301 F CA -0.667 57.358 58.000 0.041 0.000 1.037 301 F CB 0.806 39.862 39.000 0.092 0.000 1.192 301 F HN 0.468 nan 8.300 nan 0.000 0.452 302 N N 2.381 121.154 118.700 0.122 0.000 2.530 302 N HA 0.531 5.255 4.740 -0.027 0.000 0.273 302 N C -0.947 174.635 175.510 0.120 0.000 1.173 302 N CA -0.462 52.644 53.050 0.092 0.000 0.967 302 N CB 1.585 40.095 38.487 0.038 0.000 1.109 302 N HN 0.367 nan 8.380 nan 0.000 0.453 303 V N -1.399 118.576 119.914 0.101 0.000 2.962 303 V HA 0.410 4.514 4.120 -0.027 0.000 0.313 303 V C -0.679 175.474 176.094 0.098 0.000 1.099 303 V CA -1.227 61.134 62.300 0.102 0.000 0.971 303 V CB 1.986 33.862 31.823 0.089 0.000 1.028 303 V HN 0.429 nan 8.190 nan 0.000 0.430 304 D N 2.075 122.535 120.400 0.100 0.000 2.455 304 D HA 0.325 4.949 4.640 -0.027 0.000 0.241 304 D C -1.019 175.390 176.300 0.182 0.000 1.138 304 D CA 1.017 55.080 54.000 0.106 0.000 0.877 304 D CB 0.677 41.522 40.800 0.075 0.000 1.187 304 D HN 0.779 nan 8.370 nan 0.000 0.451 305 Y N 2.410 122.705 120.300 -0.008 0.000 2.274 305 Y HA 0.174 4.708 4.550 -0.028 0.000 0.323 305 Y C -0.483 175.407 175.900 -0.017 0.000 1.171 305 Y CA -0.970 57.118 58.100 -0.019 0.000 1.163 305 Y CB 0.338 38.782 38.460 -0.026 0.000 1.183 305 Y HN 0.399 nan 8.280 nan 0.000 0.424 306 L N 6.238 127.220 121.223 -0.402 0.000 3.826 306 L HA -0.278 4.046 4.340 -0.027 0.000 0.566 306 L C 1.204 177.956 176.870 -0.197 0.000 1.217 306 L CA 1.278 55.888 54.840 -0.383 0.000 0.823 306 L CB -1.343 40.331 42.059 -0.641 0.000 1.381 306 L HN 1.194 nan 8.230 nan 0.000 0.825 307 G N -0.641 108.095 108.800 -0.106 0.000 2.180 307 G HA2 -0.151 3.792 3.960 -0.027 0.000 0.263 307 G HA3 -0.151 3.792 3.960 -0.027 0.000 0.263 307 G C 0.592 175.470 174.900 -0.036 0.000 0.989 307 G CA 0.450 45.513 45.100 -0.060 0.000 0.692 307 G HN 1.286 nan 8.290 nan 0.000 0.526 308 G N -1.930 106.855 108.800 -0.025 0.000 3.085 308 G HA2 0.696 4.639 3.960 -0.027 0.000 0.264 308 G HA3 0.696 4.639 3.960 -0.027 0.000 0.264 308 G C -1.009 173.927 174.900 0.060 0.000 1.206 308 G CA -0.230 44.879 45.100 0.014 0.000 0.809 308 G HN 0.472 nan 8.290 nan 0.000 0.592 309 Q N -0.553 119.295 119.800 0.079 0.000 2.359 309 Q HA 0.540 4.864 4.340 -0.027 0.000 0.274 309 Q C -1.553 174.511 176.000 0.106 0.000 1.074 309 Q CA -0.588 55.271 55.803 0.094 0.000 0.810 309 Q CB 3.219 31.992 28.738 0.058 0.000 1.342 309 Q HN 0.547 nan 8.270 nan 0.000 0.427 310 I N 0.192 120.822 120.570 0.099 0.000 2.569 310 I HA 0.636 4.790 4.170 -0.027 0.000 0.296 310 I C -0.330 175.810 176.117 0.037 0.000 1.028 310 I CA -0.620 60.712 61.300 0.054 0.000 1.082 310 I CB 1.600 39.580 38.000 -0.035 0.000 1.264 310 I HN 0.710 nan 8.210 nan 0.000 0.429 311 G N 4.130 112.953 108.800 0.038 0.000 2.370 311 G HA2 0.472 4.416 3.960 -0.027 0.000 0.272 311 G HA3 0.472 4.416 3.960 -0.027 0.000 0.272 311 G C -0.338 174.618 174.900 0.092 0.000 1.208 311 G CA -0.130 45.003 45.100 0.054 0.000 0.856 311 G HN 0.701 nan 8.290 nan 0.000 0.500 312 T N -0.673 113.973 114.554 0.154 0.000 2.863 312 T HA 0.680 5.013 4.350 -0.027 0.000 0.285 312 T C -1.301 173.618 174.700 0.365 0.000 1.009 312 T CA -0.886 61.346 62.100 0.221 0.000 0.989 312 T CB 1.856 70.834 68.868 0.182 0.000 1.004 312 T HN 0.466 nan 8.240 nan 0.000 0.455 313 F N 2.466 122.527 119.950 0.184 0.000 2.941 313 F HA 0.757 5.268 4.527 -0.027 0.000 0.359 313 F C -0.966 174.952 175.800 0.196 0.000 1.231 313 F CA -1.221 56.879 58.000 0.167 0.000 1.089 313 F CB 0.794 39.849 39.000 0.092 0.000 1.407 313 F HN 1.178 nan 8.300 nan 0.000 0.538 314 A N 5.699 128.626 122.820 0.178 0.000 2.612 314 A HA 0.660 4.963 4.320 -0.027 0.000 0.293 314 A C -0.441 177.157 177.584 0.023 0.000 1.075 314 A CA -0.574 51.467 52.037 0.007 0.000 0.680 314 A CB 0.937 20.011 19.000 0.124 0.000 1.279 314 A HN 0.576 nan 8.150 nan 0.000 0.411 315 I N 0.243 120.800 120.570 -0.021 0.000 2.731 315 I HA 0.025 4.179 4.170 -0.027 0.000 0.260 315 I C 0.557 176.701 176.117 0.045 0.000 1.138 315 I CA 0.275 61.595 61.300 0.034 0.000 1.461 315 I CB 0.007 38.037 38.000 0.049 0.000 1.128 315 I HN 0.547 nan 8.210 nan 0.000 0.438 316 N N 0.249 118.960 118.700 0.019 0.000 2.463 316 N HA 0.179 4.902 4.740 -0.027 0.000 0.270 316 N C -0.048 175.560 175.510 0.163 0.000 1.205 316 N CA -0.138 52.939 53.050 0.045 0.000 0.974 316 N CB 1.925 40.383 38.487 -0.047 0.000 1.197 316 N HN -0.073 nan 8.380 nan 0.000 0.504 317 F N 0.469 120.426 119.950 0.013 0.000 2.243 317 F HA 0.275 4.786 4.527 -0.027 0.000 0.205 317 F C 0.740 176.599 175.800 0.099 0.000 1.141 317 F CA -0.135 57.902 58.000 0.062 0.000 1.193 317 F CB -0.483 38.534 39.000 0.027 0.000 1.576 317 F HN 0.205 nan 8.300 nan 0.000 0.484 318 S N 2.266 118.051 115.700 0.142 0.000 2.549 318 S HA 0.467 4.921 4.470 -0.027 0.000 0.283 318 S C -0.665 173.950 174.600 0.025 0.000 1.320 318 S CA -0.295 57.925 58.200 0.033 0.000 1.058 318 S CB -0.084 63.186 63.200 0.116 0.000 0.882 318 S HN 0.484 nan 8.310 nan 0.000 0.498 319 R N 1.473 121.975 120.500 0.003 0.000 2.753 319 R HA 0.393 4.717 4.340 -0.027 0.000 0.272 319 R C -3.637 172.646 176.300 -0.028 0.000 1.034 319 R CA -1.822 54.256 56.100 -0.036 0.000 0.869 319 R CB 0.417 30.652 30.300 -0.109 0.000 1.264 319 R HN 0.279 nan 8.270 nan 0.000 0.481 320 P HA 0.047 nan 4.420 nan 0.000 0.268 320 P C -0.105 177.179 177.300 -0.028 0.000 1.205 320 P CA -0.052 63.010 63.100 -0.065 0.000 0.771 320 P CB 1.353 33.009 31.700 -0.073 0.000 0.858 321 A N 2.966 125.783 122.820 -0.006 0.000 2.275 321 A HA 0.237 4.540 4.320 -0.027 0.000 0.212 321 A C 2.131 179.739 177.584 0.039 0.000 1.201 321 A CA 0.806 52.899 52.037 0.093 0.000 0.843 321 A CB -1.043 17.998 19.000 0.069 0.000 0.873 321 A HN 0.598 nan 8.150 nan 0.000 0.492 322 G N 0.067 108.856 108.800 -0.018 0.000 2.440 322 G HA2 -0.251 3.693 3.960 -0.027 0.000 0.218 322 G HA3 -0.251 3.693 3.960 -0.027 0.000 0.218 322 G C 1.428 176.316 174.900 -0.019 0.000 1.154 322 G CA 1.190 46.275 45.100 -0.025 0.000 0.767 322 G HN 0.550 nan 8.290 nan 0.000 0.552 323 Q N -0.413 119.363 119.800 -0.039 0.000 2.167 323 Q HA 0.064 4.388 4.340 -0.027 0.000 0.202 323 Q C 2.596 178.599 176.000 0.004 0.000 0.970 323 Q CA 0.918 56.696 55.803 -0.041 0.000 0.855 323 Q CB -0.438 28.252 28.738 -0.081 0.000 0.911 323 Q HN 0.337 nan 8.270 nan 0.000 0.438 324 V N -0.036 119.899 119.914 0.036 0.000 2.453 324 V HA -0.155 3.949 4.120 -0.027 0.000 0.247 324 V C 1.711 177.909 176.094 0.173 0.000 1.048 324 V CA 1.142 63.528 62.300 0.144 0.000 1.049 324 V CB -0.121 31.834 31.823 0.219 0.000 0.672 324 V HN 0.360 nan 8.190 nan 0.000 0.457 325 I N 0.370 121.020 120.570 0.132 0.000 2.252 325 I HA -0.176 3.977 4.170 -0.027 0.000 0.245 325 I C 2.682 178.898 176.117 0.165 0.000 1.102 325 I CA 1.486 62.878 61.300 0.153 0.000 1.385 325 I CB -0.626 37.432 38.000 0.098 0.000 1.064 325 I HN 0.345 nan 8.210 nan 0.000 0.414 326 A N 0.162 123.036 122.820 0.090 0.000 1.902 326 A HA -0.298 4.005 4.320 -0.027 0.000 0.217 326 A C 2.239 179.886 177.584 0.106 0.000 1.181 326 A CA 2.025 54.113 52.037 0.085 0.000 0.623 326 A CB -0.660 18.341 19.000 0.002 0.000 0.818 326 A HN 0.435 nan 8.150 nan 0.000 0.443 327 Q N -1.417 118.400 119.800 0.028 0.000 2.061 327 Q HA -0.232 4.091 4.340 -0.027 0.000 0.204 327 Q C 1.887 177.675 176.000 -0.352 0.000 0.984 327 Q CA 2.347 58.043 55.803 -0.179 0.000 0.846 327 Q CB -0.620 28.067 28.738 -0.085 0.000 0.902 327 Q HN 0.692 nan 8.270 nan 0.000 0.421 328 Y N -0.190 119.992 120.300 -0.196 0.000 2.165 328 Y HA -0.295 4.238 4.550 -0.028 0.000 0.286 328 Y C 2.068 178.003 175.900 0.059 0.000 1.155 328 Y CA 1.908 59.969 58.100 -0.065 0.000 1.164 328 Y CB -0.853 37.655 38.460 0.079 0.000 0.978 328 Y HN 0.403 nan 8.280 nan 0.000 0.513 329 Y N 1.217 121.497 120.300 -0.033 0.000 2.114 329 Y HA -0.260 4.277 4.550 -0.021 0.000 0.282 329 Y C 2.171 178.043 175.900 -0.047 0.000 1.165 329 Y CA 2.333 60.391 58.100 -0.070 0.000 1.148 329 Y CB -0.483 37.971 38.460 -0.010 0.000 0.972 329 Y HN 0.141 nan 8.280 nan 0.000 0.504 330 E N -0.161 119.915 120.200 -0.208 0.000 2.077 330 E HA -0.166 4.167 4.350 -0.027 0.000 0.193 330 E C 2.153 178.826 176.600 0.122 0.000 0.989 330 E CA 1.116 57.409 56.400 -0.179 0.000 0.800 330 E CB -0.670 29.051 29.700 0.035 0.000 0.746 330 E HN 0.459 nan 8.360 nan 0.000 0.452 331 F N 1.114 121.069 119.950 0.008 0.000 2.095 331 F HA -0.142 4.370 4.527 -0.026 0.000 0.298 331 F C 2.461 178.184 175.800 -0.128 0.000 1.104 331 F CA 0.747 58.744 58.000 -0.004 0.000 1.232 331 F CB -1.117 37.860 39.000 -0.038 0.000 0.987 331 F HN -0.014 nan 8.300 nan 0.000 0.475 332 L N -0.840 120.319 121.223 -0.107 0.000 2.072 332 L HA -0.145 4.178 4.340 -0.027 0.000 0.205 332 L C 2.728 179.501 176.870 -0.161 0.000 1.079 332 L CA 1.094 55.816 54.840 -0.196 0.000 0.752 332 L CB -0.568 41.284 42.059 -0.346 0.000 0.906 332 L HN 0.041 nan 8.230 nan 0.000 0.436 333 R N 0.738 121.064 120.500 -0.290 0.000 2.090 333 R HA -0.080 4.244 4.340 -0.027 0.000 0.228 333 R C 2.030 178.238 176.300 -0.153 0.000 1.110 333 R CA 1.308 57.231 56.100 -0.295 0.000 0.973 333 R CB -0.019 29.884 30.300 -0.662 0.000 0.869 333 R HN 0.360 nan 8.270 nan 0.000 0.440 334 L N -0.835 120.334 121.223 -0.089 0.000 2.269 334 L HA 0.215 4.539 4.340 -0.027 0.000 0.200 334 L C 1.290 178.208 176.870 0.081 0.000 1.069 334 L CA 0.549 55.382 54.840 -0.012 0.000 0.804 334 L CB -0.523 41.496 42.059 -0.067 0.000 0.987 334 L HN 0.406 nan 8.230 nan 0.000 0.468 335 G N 0.342 109.232 108.800 0.151 0.000 2.749 335 G HA2 -0.323 3.621 3.960 -0.027 0.000 0.242 335 G HA3 -0.323 3.621 3.960 -0.027 0.000 0.242 335 G C 0.439 175.420 174.900 0.135 0.000 1.364 335 G CA 0.313 45.473 45.100 0.099 0.000 0.888 335 G HN 0.221 nan 8.290 nan 0.000 0.566 336 R N 0.111 120.680 120.500 0.116 0.000 2.083 336 R HA -0.085 4.239 4.340 -0.027 0.000 0.237 336 R C 2.623 179.006 176.300 0.139 0.000 1.137 336 R CA 1.915 58.136 56.100 0.202 0.000 0.951 336 R CB -0.366 30.066 30.300 0.219 0.000 0.851 336 R HN 0.773 nan 8.270 nan 0.000 0.434 337 E N 0.183 120.442 120.200 0.098 0.000 2.049 337 E HA -0.199 4.134 4.350 -0.027 0.000 0.198 337 E C 2.036 178.661 176.600 0.042 0.000 1.007 337 E CA 1.690 58.132 56.400 0.070 0.000 0.809 337 E CB -0.296 29.433 29.700 0.048 0.000 0.749 337 E HN 0.414 nan 8.360 nan 0.000 0.450 338 G N -0.554 108.262 108.800 0.027 0.000 2.421 338 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.216 338 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.216 338 G C 1.227 176.074 174.900 -0.090 0.000 1.171 338 G CA 1.008 46.093 45.100 -0.026 0.000 0.775 338 G HN 0.318 nan 8.290 nan 0.000 0.543 339 Y N 1.371 121.515 120.300 -0.261 0.000 2.224 339 Y HA -0.106 4.428 4.550 -0.026 0.000 0.289 339 Y C 3.367 179.068 175.900 -0.332 0.000 1.146 339 Y CA 1.757 59.568 58.100 -0.481 0.000 1.182 339 Y CB -0.548 37.114 38.460 -1.329 0.000 0.983 339 Y HN 0.147 nan 8.280 nan 0.000 0.524 340 T N -0.166 114.363 114.554 -0.043 0.000 2.720 340 T HA -0.200 4.133 4.350 -0.027 0.000 0.268 340 T C 1.833 176.588 174.700 0.091 0.000 1.037 340 T CA 1.700 63.869 62.100 0.115 0.000 1.144 340 T CB -0.177 68.790 68.868 0.165 0.000 0.864 340 T HN 0.289 nan 8.240 nan 0.000 0.444 341 K N 0.409 120.832 120.400 0.039 0.000 2.057 341 K HA -0.024 4.280 4.320 -0.027 0.000 0.206 341 K C 2.348 178.960 176.600 0.020 0.000 1.050 341 K CA 0.897 57.201 56.287 0.029 0.000 0.935 341 K CB -0.355 32.148 32.500 0.004 0.000 0.715 341 K HN 0.148 nan 8.250 nan 0.000 0.439 342 V N 1.796 121.698 119.914 -0.020 0.000 2.307 342 V HA -0.242 3.862 4.120 -0.027 0.000 0.245 342 V C 2.350 178.479 176.094 0.058 0.000 1.045 342 V CA 1.605 63.892 62.300 -0.021 0.000 1.024 342 V CB -0.452 31.307 31.823 -0.107 0.000 0.651 342 V HN 0.324 nan 8.190 nan 0.000 0.449 343 Q N 0.120 119.988 119.800 0.114 0.000 2.124 343 Q HA -0.202 4.121 4.340 -0.027 0.000 0.202 343 Q C 2.012 178.180 176.000 0.279 0.000 0.977 343 Q CA 1.701 57.635 55.803 0.218 0.000 0.850 343 Q CB -0.890 28.060 28.738 0.353 0.000 0.901 343 Q HN 0.739 nan 8.270 nan 0.000 0.429 344 N N 0.534 119.379 118.700 0.242 0.000 2.149 344 N HA -0.144 4.580 4.740 -0.027 0.000 0.188 344 N C 1.754 177.366 175.510 0.170 0.000 1.019 344 N CA 0.942 54.129 53.050 0.229 0.000 0.857 344 N CB -0.062 38.505 38.487 0.133 0.000 0.997 344 N HN 0.273 nan 8.380 nan 0.000 0.426 345 A N 0.447 123.326 122.820 0.099 0.000 1.902 345 A HA -0.131 4.172 4.320 -0.027 0.000 0.217 345 A C 2.349 179.968 177.584 0.058 0.000 1.181 345 A CA 1.548 53.615 52.037 0.050 0.000 0.623 345 A CB -0.573 18.434 19.000 0.011 0.000 0.818 345 A HN 0.189 nan 8.150 nan 0.000 0.443 346 S N -1.481 114.255 115.700 0.060 0.000 2.355 346 S HA -0.118 4.335 4.470 -0.027 0.000 0.222 346 S C 1.833 176.426 174.600 -0.011 0.000 1.031 346 S CA 1.415 59.628 58.200 0.022 0.000 0.993 346 S CB -0.546 62.642 63.200 -0.020 0.000 0.859 346 S HN 0.640 nan 8.310 nan 0.000 0.453 347 Y N 2.120 122.457 120.300 0.061 0.000 2.224 347 Y HA -0.089 4.445 4.550 -0.027 0.000 0.289 347 Y C 2.752 178.671 175.900 0.032 0.000 1.146 347 Y CA 0.926 59.046 58.100 0.033 0.000 1.182 347 Y CB -0.349 38.124 38.460 0.023 0.000 0.983 347 Y HN 0.202 nan 8.280 nan 0.000 0.524 348 Q N -0.542 119.362 119.800 0.174 0.000 2.119 348 Q HA -0.117 4.207 4.340 -0.027 0.000 0.201 348 Q C 2.527 178.582 176.000 0.091 0.000 0.972 348 Q CA 1.259 57.123 55.803 0.101 0.000 0.847 348 Q CB -0.615 28.152 28.738 0.048 0.000 0.903 348 Q HN 0.385 nan 8.270 nan 0.000 0.433 349 V N 1.043 121.002 119.914 0.074 0.000 2.358 349 V HA -0.219 3.885 4.120 -0.027 0.000 0.246 349 V C 2.382 178.562 176.094 0.144 0.000 1.047 349 V CA 1.668 64.019 62.300 0.084 0.000 1.035 349 V CB -1.031 30.817 31.823 0.041 0.000 0.658 349 V HN 0.294 nan 8.190 nan 0.000 0.452 350 A N 0.135 123.025 122.820 0.117 0.000 1.877 350 A HA -0.129 4.175 4.320 -0.027 0.000 0.216 350 A C 2.439 180.063 177.584 0.066 0.000 1.186 350 A CA 2.155 54.248 52.037 0.093 0.000 0.620 350 A CB -0.845 18.192 19.000 0.061 0.000 0.822 350 A HN 0.559 nan 8.150 nan 0.000 0.443 351 A N -1.338 121.532 122.820 0.083 0.000 1.902 351 A HA -0.113 4.191 4.320 -0.027 0.000 0.217 351 A C 2.139 179.730 177.584 0.011 0.000 1.181 351 A CA 1.782 53.837 52.037 0.031 0.000 0.623 351 A CB -0.905 18.127 19.000 0.053 0.000 0.818 351 A HN 0.763 nan 8.150 nan 0.000 0.443 352 Y N 0.656 120.920 120.300 -0.059 0.000 2.030 352 Y HA -0.239 4.295 4.550 -0.027 0.000 0.274 352 Y C 2.020 177.855 175.900 -0.109 0.000 1.153 352 Y CA 2.046 60.097 58.100 -0.082 0.000 1.115 352 Y CB -0.635 37.779 38.460 -0.076 0.000 0.969 352 Y HN 0.212 nan 8.280 nan 0.000 0.488 353 L N -0.142 120.958 121.223 -0.205 0.000 2.042 353 L HA -0.279 4.044 4.340 -0.027 0.000 0.210 353 L C 2.809 179.491 176.870 -0.314 0.000 1.076 353 L CA 1.307 55.952 54.840 -0.326 0.000 0.749 353 L CB -1.153 40.842 42.059 -0.107 0.000 0.893 353 L HN 0.410 nan 8.230 nan 0.000 0.432 354 A N 0.016 122.704 122.820 -0.221 0.000 1.883 354 A HA -0.323 3.981 4.320 -0.027 0.000 0.217 354 A C 1.975 179.252 177.584 -0.511 0.000 1.186 354 A CA 2.357 54.196 52.037 -0.330 0.000 0.624 354 A CB -0.742 18.060 19.000 -0.330 0.000 0.822 354 A HN 0.471 nan 8.150 nan 0.000 0.444 355 D N -1.046 119.121 120.400 -0.389 0.000 2.117 355 D HA -0.129 4.495 4.640 -0.027 0.000 0.198 355 D C 1.971 178.082 176.300 -0.314 0.000 0.982 355 D CA 1.383 55.182 54.000 -0.334 0.000 0.828 355 D CB -0.005 40.660 40.800 -0.225 0.000 0.967 355 D HN 0.389 nan 8.370 nan 0.000 0.464 356 E N 0.076 120.030 120.200 -0.410 0.000 2.072 356 E HA -0.079 4.254 4.350 -0.027 0.000 0.190 356 E C 2.460 178.877 176.600 -0.305 0.000 0.982 356 E CA 0.467 56.631 56.400 -0.393 0.000 0.803 356 E CB -0.204 29.124 29.700 -0.620 0.000 0.755 356 E HN 0.485 nan 8.360 nan 0.000 0.453 357 I N 1.246 121.599 120.570 -0.362 0.000 2.361 357 I HA -0.222 3.932 4.170 -0.027 0.000 0.251 357 I C 2.412 178.511 176.117 -0.029 0.000 1.133 357 I CA 0.851 61.927 61.300 -0.372 0.000 1.413 357 I CB -0.354 37.268 38.000 -0.630 0.000 1.073 357 I HN -0.024 nan 8.210 nan 0.000 0.424 358 A N 1.052 123.888 122.820 0.026 0.000 2.024 358 A HA -0.216 4.088 4.320 -0.027 0.000 0.220 358 A C 2.224 179.851 177.584 0.073 0.000 1.164 358 A CA 1.552 53.695 52.037 0.175 0.000 0.643 358 A CB -0.405 18.537 19.000 -0.098 0.000 0.806 358 A HN 0.391 nan 8.150 nan 0.000 0.451 359 K N -0.499 119.893 120.400 -0.014 0.000 2.366 359 K HA 0.169 4.472 4.320 -0.027 0.000 0.198 359 K C 1.281 177.882 176.600 0.003 0.000 1.044 359 K CA 0.614 56.888 56.287 -0.022 0.000 0.973 359 K CB -0.126 32.344 32.500 -0.049 0.000 0.767 359 K HN 0.477 nan 8.250 nan 0.000 0.475 360 L N -0.202 121.054 121.223 0.054 0.000 2.446 360 L HA 0.127 4.451 4.340 -0.027 0.000 0.219 360 L C 1.037 177.943 176.870 0.061 0.000 1.116 360 L CA -0.101 54.809 54.840 0.117 0.000 0.844 360 L CB 0.227 42.433 42.059 0.244 0.000 0.970 360 L HN 0.133 nan 8.230 nan 0.000 0.457 361 G N -0.740 107.928 108.800 -0.221 0.000 2.608 361 G HA2 0.340 4.284 3.960 -0.027 0.000 0.291 361 G HA3 0.340 4.284 3.960 -0.027 0.000 0.291 361 G C -2.890 171.463 174.900 -0.912 0.000 1.425 361 G CA -0.515 44.164 45.100 -0.702 0.000 0.787 361 G HN -0.331 nan 8.290 nan 0.000 0.484 362 P HA 0.235 nan 4.420 nan 0.000 0.237 362 P C -1.344 175.797 177.300 -0.264 0.000 1.788 362 P CA 0.048 62.941 63.100 -0.345 0.000 1.061 362 P CB -0.517 31.057 31.700 -0.209 0.000 1.967 363 Y N -0.170 120.153 120.300 0.038 0.000 2.409 363 Y HA 0.470 5.004 4.550 -0.027 0.000 0.339 363 Y C 0.905 176.807 175.900 0.004 0.000 1.033 363 Y CA -1.637 56.452 58.100 -0.019 0.000 1.094 363 Y CB 1.615 39.932 38.460 -0.239 0.000 1.210 363 Y HN 0.215 nan 8.280 nan 0.000 0.456 364 E N 2.772 123.058 120.200 0.144 0.000 2.129 364 E HA 0.437 4.770 4.350 -0.027 0.000 0.268 364 E C -1.718 174.939 176.600 0.095 0.000 0.900 364 E CA -0.554 55.940 56.400 0.157 0.000 0.755 364 E CB 0.642 30.405 29.700 0.105 0.000 1.117 364 E HN 0.446 nan 8.360 nan 0.000 0.410 365 F N 4.185 124.210 119.950 0.126 0.000 2.384 365 F HA 0.297 4.807 4.527 -0.028 0.000 0.338 365 F C 1.123 176.981 175.800 0.095 0.000 1.103 365 F CA -0.338 57.737 58.000 0.125 0.000 1.157 365 F CB 0.821 39.857 39.000 0.061 0.000 1.167 365 F HN 0.564 nan 8.300 nan 0.000 0.529 366 I N 0.623 121.335 120.570 0.238 0.000 3.526 366 I HA 0.071 4.225 4.170 -0.027 0.000 0.294 366 I C 0.070 176.285 176.117 0.163 0.000 1.229 366 I CA 0.641 62.039 61.300 0.163 0.000 1.408 366 I CB 0.652 38.712 38.000 0.100 0.000 1.127 366 I HN 0.477 nan 8.210 nan 0.000 0.439 367 C N 0.712 120.132 119.300 0.200 0.000 2.608 367 C HA 0.462 4.906 4.460 -0.027 0.000 0.325 367 C C 0.863 175.968 174.990 0.192 0.000 1.147 367 C CA -0.238 58.865 59.018 0.141 0.000 1.359 367 C CB 0.878 28.669 27.740 0.085 0.000 1.912 367 C HN 0.470 nan 8.230 nan 0.000 0.466 368 T N 0.300 114.912 114.554 0.096 0.000 3.288 368 T HA 0.418 4.751 4.350 -0.027 0.000 0.293 368 T C 1.042 175.755 174.700 0.021 0.000 1.008 368 T CA 0.704 62.816 62.100 0.020 0.000 0.929 368 T CB 0.002 68.806 68.868 -0.107 0.000 1.152 368 T HN 2.254 nan 8.240 nan 0.000 0.517 369 G N 2.221 111.058 108.800 0.063 0.000 2.198 369 G HA2 -0.268 3.675 3.960 -0.027 0.000 0.257 369 G HA3 -0.268 3.675 3.960 -0.027 0.000 0.257 369 G C -0.065 174.949 174.900 0.190 0.000 1.042 369 G CA -0.408 44.777 45.100 0.141 0.000 0.791 369 G HN 0.697 nan 8.290 nan 0.000 0.502 370 R N -0.165 120.372 120.500 0.062 0.000 2.234 370 R HA 0.324 4.647 4.340 -0.027 0.000 0.324 370 R C -1.319 174.901 176.300 -0.133 0.000 1.054 370 R CA -1.752 54.329 56.100 -0.032 0.000 0.912 370 R CB 1.120 31.406 30.300 -0.023 0.000 1.030 370 R HN 0.050 nan 8.270 nan 0.000 0.455 371 P HA -0.220 nan 4.420 nan 0.000 0.216 371 P C 0.581 177.808 177.300 -0.122 0.000 1.150 371 P CA 1.309 64.044 63.100 -0.608 0.000 0.843 371 P CB 0.199 31.479 31.700 -0.700 0.000 0.787 372 D N -0.779 119.602 120.400 -0.031 0.000 2.347 372 D HA -0.123 4.501 4.640 -0.027 0.000 0.215 372 D C 1.267 177.730 176.300 0.273 0.000 0.976 372 D CA 0.963 55.040 54.000 0.128 0.000 0.884 372 D CB -0.558 40.283 40.800 0.069 0.000 0.915 372 D HN 0.284 nan 8.370 nan 0.000 0.526 373 E N -0.340 119.937 120.200 0.127 0.000 2.413 373 E HA 0.376 4.710 4.350 -0.027 0.000 0.203 373 E C 1.080 177.526 176.600 -0.256 0.000 0.957 373 E CA 0.357 56.826 56.400 0.115 0.000 0.950 373 E CB 1.114 30.844 29.700 0.050 0.000 0.957 373 E HN 0.338 nan 8.360 nan 0.000 0.497 374 G N 1.385 109.835 108.800 -0.583 0.000 2.435 374 G HA2 0.246 4.189 3.960 -0.027 0.000 0.228 374 G HA3 0.246 4.189 3.960 -0.027 0.000 0.228 374 G C -1.200 173.166 174.900 -0.890 0.000 1.198 374 G CA -0.595 43.672 45.100 -1.388 0.000 0.948 374 G HN 0.108 nan 8.290 nan 0.000 0.487 375 I N -1.044 119.138 120.570 -0.646 0.000 2.934 375 I HA 0.665 4.819 4.170 -0.027 0.000 0.315 375 I C -2.436 173.491 176.117 -0.317 0.000 0.997 375 I CA -2.473 58.561 61.300 -0.443 0.000 1.184 375 I CB 1.947 39.676 38.000 -0.451 0.000 1.400 375 I HN 0.094 nan 8.210 nan 0.000 0.549 376 P HA 0.280 nan 4.420 nan 0.000 0.249 376 P C -0.984 176.200 177.300 -0.194 0.000 1.737 376 P CA 0.190 62.973 63.100 -0.528 0.000 1.128 376 P CB 0.025 31.274 31.700 -0.751 0.000 1.942 377 A N 1.707 124.464 122.820 -0.105 0.000 2.566 377 A HA 0.711 5.015 4.320 -0.027 0.000 0.292 377 A C -1.243 176.359 177.584 0.030 0.000 1.112 377 A CA -0.618 51.387 52.037 -0.053 0.000 0.707 377 A CB 1.508 20.453 19.000 -0.092 0.000 1.302 377 A HN 0.071 nan 8.150 nan 0.000 0.409 378 V N 0.158 120.117 119.914 0.074 0.000 2.444 378 V HA 0.551 4.655 4.120 -0.027 0.000 0.294 378 V C -0.707 175.515 176.094 0.214 0.000 1.022 378 V CA -0.484 61.926 62.300 0.184 0.000 0.850 378 V CB 0.982 32.921 31.823 0.193 0.000 0.992 378 V HN 1.070 nan 8.190 nan 0.000 0.426 379 C N 7.887 127.339 119.300 0.253 0.000 2.481 379 C HA 0.933 5.377 4.460 -0.027 0.000 0.324 379 C C -0.886 174.178 174.990 0.124 0.000 1.170 379 C CA -0.689 58.394 59.018 0.109 0.000 1.361 379 C CB 0.152 27.928 27.740 0.060 0.000 1.977 379 C HN 0.859 nan 8.230 nan 0.000 0.459 380 F N 3.886 123.644 119.950 -0.320 0.000 2.711 380 F HA 0.845 5.355 4.527 -0.028 0.000 0.313 380 F C -0.955 174.620 175.800 -0.375 0.000 1.141 380 F CA -1.016 56.693 58.000 -0.485 0.000 0.941 380 F CB 0.974 39.302 39.000 -1.119 0.000 1.349 380 F HN 0.651 nan 8.300 nan 0.000 0.464 381 K N 0.946 121.246 120.400 -0.168 0.000 2.409 381 K HA 0.768 5.072 4.320 -0.027 0.000 0.252 381 K C -1.740 174.893 176.600 0.056 0.000 1.036 381 K CA -1.033 55.155 56.287 -0.165 0.000 0.871 381 K CB 2.273 34.694 32.500 -0.131 0.000 1.374 381 K HN 0.810 nan 8.250 nan 0.000 0.459 382 L N 1.952 123.199 121.223 0.041 0.000 2.349 382 L HA 0.255 4.578 4.340 -0.027 0.000 0.275 382 L C -0.054 176.840 176.870 0.040 0.000 1.115 382 L CA -0.680 54.224 54.840 0.108 0.000 0.820 382 L CB 0.826 42.900 42.059 0.025 0.000 1.135 382 L HN 0.584 nan 8.230 nan 0.000 0.445 383 K N 2.872 123.296 120.400 0.039 0.000 2.466 383 K HA -0.013 4.291 4.320 -0.027 0.000 0.278 383 K C -0.575 176.020 176.600 -0.008 0.000 1.048 383 K CA -0.297 55.999 56.287 0.015 0.000 1.088 383 K CB -0.007 32.494 32.500 0.003 0.000 0.884 383 K HN 0.415 nan 8.250 nan 0.000 0.478 384 D N 2.318 122.715 120.400 -0.006 0.000 2.658 384 D HA -0.081 4.543 4.640 -0.027 0.000 0.230 384 D C 1.420 177.709 176.300 -0.018 0.000 1.118 384 D CA 1.544 55.535 54.000 -0.014 0.000 0.848 384 D CB 0.736 41.531 40.800 -0.009 0.000 1.160 384 D HN 0.858 nan 8.370 nan 0.000 0.497 385 G N 2.366 111.151 108.800 -0.025 0.000 2.317 385 G HA2 -0.256 3.687 3.960 -0.027 0.000 0.227 385 G HA3 -0.256 3.687 3.960 -0.027 0.000 0.227 385 G C 0.171 175.047 174.900 -0.039 0.000 1.042 385 G CA -0.281 44.803 45.100 -0.027 0.000 0.623 385 G HN 0.505 nan 8.290 nan 0.000 0.509 386 E N 1.663 121.835 120.200 -0.048 0.000 2.344 386 E HA 0.415 4.749 4.350 -0.027 0.000 0.270 386 E C -0.798 175.744 176.600 -0.097 0.000 1.021 386 E CA -0.089 56.269 56.400 -0.070 0.000 0.887 386 E CB 1.404 31.057 29.700 -0.078 0.000 0.997 386 E HN 0.374 nan 8.360 nan 0.000 0.429 387 D N 4.010 124.345 120.400 -0.108 0.000 2.404 387 D HA 0.159 4.783 4.640 -0.027 0.000 0.267 387 D C -1.633 174.561 176.300 -0.177 0.000 1.194 387 D CA -1.644 52.274 54.000 -0.136 0.000 0.910 387 D CB 0.910 41.658 40.800 -0.086 0.000 1.090 387 D HN 0.140 nan 8.370 nan 0.000 0.511 388 P HA 0.154 nan 4.420 nan 0.000 0.242 388 P C 0.820 177.969 177.300 -0.252 0.000 1.197 388 P CA 0.467 63.369 63.100 -0.329 0.000 0.765 388 P CB 0.406 31.769 31.700 -0.561 0.000 0.936 389 G N -0.342 108.323 108.800 -0.224 0.000 2.144 389 G HA2 -0.177 3.766 3.960 -0.027 0.000 0.218 389 G HA3 -0.177 3.766 3.960 -0.027 0.000 0.218 389 G C -0.208 174.742 174.900 0.083 0.000 0.988 389 G CA -0.008 45.074 45.100 -0.030 0.000 0.659 389 G HN 0.582 nan 8.290 nan 0.000 0.522 390 Y N -1.911 118.414 120.300 0.042 0.000 2.677 390 Y HA 0.746 5.280 4.550 -0.027 0.000 0.334 390 Y C -0.163 175.767 175.900 0.051 0.000 1.196 390 Y CA -0.907 57.224 58.100 0.052 0.000 1.059 390 Y CB 0.368 38.861 38.460 0.055 0.000 1.315 390 Y HN 0.735 nan 8.280 nan 0.000 0.455 391 T N -0.996 113.722 114.554 0.273 0.000 2.952 391 T HA 0.478 4.812 4.350 -0.027 0.000 0.286 391 T C 0.528 175.353 174.700 0.209 0.000 1.024 391 T CA -1.008 61.190 62.100 0.163 0.000 1.029 391 T CB 1.348 70.318 68.868 0.170 0.000 1.094 391 T HN 0.853 nan 8.240 nan 0.000 0.515 392 L N -0.049 121.164 121.223 -0.016 0.000 2.362 392 L HA -0.015 4.308 4.340 -0.027 0.000 0.219 392 L C 2.042 178.835 176.870 -0.129 0.000 1.134 392 L CA 1.029 55.797 54.840 -0.119 0.000 0.807 392 L CB -0.653 41.191 42.059 -0.358 0.000 0.927 392 L HN 0.695 nan 8.230 nan 0.000 0.447 393 Y N 0.224 120.532 120.300 0.014 0.000 2.163 393 Y HA -0.209 4.325 4.550 -0.028 0.000 0.288 393 Y C 2.496 178.406 175.900 0.017 0.000 1.136 393 Y CA 0.901 59.008 58.100 0.011 0.000 1.147 393 Y CB -0.508 37.964 38.460 0.019 0.000 0.987 393 Y HN 0.217 nan 8.280 nan 0.000 0.509 394 D N -0.190 120.335 120.400 0.208 0.000 2.144 394 D HA -0.156 4.468 4.640 -0.027 0.000 0.199 394 D C 2.197 178.517 176.300 0.034 0.000 0.984 394 D CA 1.043 55.120 54.000 0.128 0.000 0.834 394 D CB -0.455 40.442 40.800 0.162 0.000 0.955 394 D HN 0.253 nan 8.370 nan 0.000 0.465 395 L N 0.855 122.068 121.223 -0.017 0.000 2.056 395 L HA -0.106 4.217 4.340 -0.027 0.000 0.207 395 L C 2.341 179.144 176.870 -0.112 0.000 1.078 395 L CA 1.493 56.234 54.840 -0.165 0.000 0.749 395 L CB -0.824 41.081 42.059 -0.257 0.000 0.901 395 L HN -0.098 nan 8.230 nan 0.000 0.433 396 S N -0.909 114.767 115.700 -0.040 0.000 2.383 396 S HA -0.289 4.164 4.470 -0.027 0.000 0.229 396 S C 2.079 176.693 174.600 0.023 0.000 1.030 396 S CA 1.713 59.914 58.200 0.002 0.000 1.002 396 S CB -0.416 62.814 63.200 0.050 0.000 0.829 396 S HN 0.660 nan 8.310 nan 0.000 0.467 397 E N -0.013 120.204 120.200 0.029 0.000 2.072 397 E HA -0.133 4.200 4.350 -0.027 0.000 0.191 397 E C 2.300 178.889 176.600 -0.017 0.000 0.985 397 E CA 0.729 57.140 56.400 0.019 0.000 0.801 397 E CB -0.045 29.671 29.700 0.026 0.000 0.750 397 E HN 0.295 nan 8.360 nan 0.000 0.452 398 R N 0.357 120.827 120.500 -0.050 0.000 2.096 398 R HA -0.095 4.229 4.340 -0.027 0.000 0.235 398 R C 2.460 178.731 176.300 -0.049 0.000 1.127 398 R CA 0.792 56.835 56.100 -0.095 0.000 0.968 398 R CB -0.778 29.442 30.300 -0.134 0.000 0.861 398 R HN 0.343 nan 8.270 nan 0.000 0.440 399 L N 0.159 121.375 121.223 -0.012 0.000 2.141 399 L HA -0.077 4.247 4.340 -0.027 0.000 0.209 399 L C 2.492 179.468 176.870 0.178 0.000 1.094 399 L CA 0.872 55.771 54.840 0.098 0.000 0.763 399 L CB -0.296 41.801 42.059 0.063 0.000 0.908 399 L HN 0.015 nan 8.230 nan 0.000 0.437 400 R N 0.708 121.263 120.500 0.092 0.000 2.189 400 R HA -0.084 4.239 4.340 -0.027 0.000 0.223 400 R C 1.993 178.305 176.300 0.021 0.000 1.092 400 R CA 1.152 57.294 56.100 0.071 0.000 0.989 400 R CB -0.506 29.821 30.300 0.044 0.000 0.876 400 R HN 0.297 nan 8.270 nan 0.000 0.457 401 L N -0.165 121.057 121.223 -0.001 0.000 2.191 401 L HA -0.075 4.248 4.340 -0.027 0.000 0.212 401 L C 1.596 178.442 176.870 -0.040 0.000 1.103 401 L CA 0.982 55.798 54.840 -0.039 0.000 0.769 401 L CB -0.198 41.811 42.059 -0.082 0.000 0.908 401 L HN 0.072 nan 8.230 nan 0.000 0.438 402 R N -0.039 120.458 120.500 -0.004 0.000 2.427 402 R HA 0.202 4.525 4.340 -0.027 0.000 0.262 402 R C 1.126 177.268 176.300 -0.263 0.000 0.943 402 R CA 0.688 56.752 56.100 -0.060 0.000 1.081 402 R CB 0.537 30.892 30.300 0.092 0.000 1.166 402 R HN 0.394 nan 8.270 nan 0.000 0.534 403 G N 0.435 109.125 108.800 -0.184 0.000 2.176 403 G HA2 -0.245 3.699 3.960 -0.027 0.000 0.253 403 G HA3 -0.245 3.699 3.960 -0.027 0.000 0.253 403 G C -0.283 174.476 174.900 -0.235 0.000 0.979 403 G CA -0.102 44.852 45.100 -0.243 0.000 0.641 403 G HN 0.320 nan 8.290 nan 0.000 0.530 404 W N 0.902 122.196 121.300 -0.010 0.000 2.261 404 W HA 0.659 5.304 4.660 -0.026 0.000 0.323 404 W C 0.770 177.279 176.519 -0.017 0.000 1.243 404 W CA -0.618 56.715 57.345 -0.021 0.000 1.210 404 W CB 0.745 30.187 29.460 -0.030 0.000 1.149 404 W HN 0.051 nan 8.180 nan 0.000 0.562 405 Q N 2.229 122.174 119.800 0.242 0.000 2.456 405 Q HA 0.367 4.690 4.340 -0.027 0.000 0.252 405 Q C -1.103 174.965 176.000 0.113 0.000 1.042 405 Q CA -0.498 55.386 55.803 0.136 0.000 0.766 405 Q CB 1.540 30.331 28.738 0.088 0.000 1.196 405 Q HN 0.250 nan 8.270 nan 0.000 0.504 406 V N 5.136 125.110 119.914 0.100 0.000 2.349 406 V HA 0.337 4.441 4.120 -0.027 0.000 0.284 406 V C -2.029 174.107 176.094 0.070 0.000 1.014 406 V CA -1.743 60.592 62.300 0.057 0.000 0.826 406 V CB 1.233 33.073 31.823 0.028 0.000 1.009 406 V HN 0.593 nan 8.190 nan 0.000 0.431 407 P HA 0.420 nan 4.420 nan 0.000 0.276 407 P C -0.733 176.665 177.300 0.164 0.000 1.230 407 P CA -0.053 63.163 63.100 0.194 0.000 0.776 407 P CB 1.744 33.607 31.700 0.271 0.000 0.888 408 A N 3.981 126.895 122.820 0.157 0.000 2.343 408 A HA 0.856 5.160 4.320 -0.027 0.000 0.316 408 A C -0.786 176.888 177.584 0.149 0.000 1.104 408 A CA -0.537 51.437 52.037 -0.105 0.000 0.768 408 A CB 0.616 19.483 19.000 -0.222 0.000 1.213 408 A HN 0.574 nan 8.150 nan 0.000 0.456 409 F N -0.767 119.139 119.950 -0.073 0.000 2.741 409 F HA 0.728 5.239 4.527 -0.027 0.000 0.311 409 F C -0.106 175.701 175.800 0.011 0.000 1.149 409 F CA -0.558 57.487 58.000 0.074 0.000 0.930 409 F CB 0.975 40.035 39.000 0.100 0.000 1.312 409 F HN 0.539 nan 8.300 nan 0.000 0.450 410 T N 0.695 115.426 114.554 0.295 0.000 2.882 410 T HA 0.664 4.998 4.350 -0.027 0.000 0.287 410 T C -0.055 174.766 174.700 0.201 0.000 0.992 410 T CA -0.714 61.473 62.100 0.146 0.000 1.076 410 T CB 1.064 70.019 68.868 0.145 0.000 0.961 410 T HN 0.759 nan 8.240 nan 0.000 0.490 411 L N 1.777 123.049 121.223 0.082 0.000 2.475 411 L HA 0.570 4.893 4.340 -0.027 0.000 0.250 411 L C 1.437 178.303 176.870 -0.007 0.000 1.224 411 L CA -0.588 54.291 54.840 0.064 0.000 0.821 411 L CB 0.040 42.108 42.059 0.015 0.000 1.141 411 L HN 0.968 nan 8.230 nan 0.000 0.494 412 G N -1.695 107.051 108.800 -0.089 0.000 2.828 412 G HA2 0.537 4.481 3.960 -0.027 0.000 0.244 412 G HA3 0.537 4.481 3.960 -0.027 0.000 0.244 412 G C 0.282 175.142 174.900 -0.067 0.000 1.365 412 G CA -0.108 44.932 45.100 -0.100 0.000 1.041 412 G HN 0.961 nan 8.290 nan 0.000 0.560 413 G N -0.087 108.679 108.800 -0.056 0.000 2.660 413 G HA2 -0.329 3.615 3.960 -0.027 0.000 0.321 413 G HA3 -0.329 3.615 3.960 -0.027 0.000 0.321 413 G C 0.778 175.659 174.900 -0.031 0.000 1.246 413 G CA 0.893 45.970 45.100 -0.038 0.000 1.000 413 G HN 0.737 nan 8.290 nan 0.000 0.550 414 E N 1.537 121.716 120.200 -0.035 0.000 2.368 414 E HA 0.483 4.816 4.350 -0.027 0.000 0.188 414 E C 1.261 177.843 176.600 -0.030 0.000 1.061 414 E CA 0.412 56.794 56.400 -0.030 0.000 0.933 414 E CB 0.248 29.927 29.700 -0.035 0.000 1.091 414 E HN 0.772 nan 8.360 nan 0.000 0.458 415 A N 0.511 123.313 122.820 -0.030 0.000 2.616 415 A HA 0.062 4.366 4.320 -0.027 0.000 0.294 415 A C 1.595 179.169 177.584 -0.017 0.000 1.091 415 A CA -0.319 51.702 52.037 -0.026 0.000 0.971 415 A CB -0.329 18.653 19.000 -0.030 0.000 1.222 415 A HN 0.225 nan 8.150 nan 0.000 0.521 416 T N -2.763 111.785 114.554 -0.011 0.000 2.977 416 T HA -0.109 4.225 4.350 -0.027 0.000 0.271 416 T C 0.710 175.418 174.700 0.012 0.000 1.105 416 T CA 1.678 63.779 62.100 0.003 0.000 1.116 416 T CB -0.279 68.591 68.868 0.004 0.000 0.878 416 T HN 0.226 nan 8.240 nan 0.000 0.509 417 D N 0.699 121.100 120.400 0.002 0.000 2.349 417 D HA 0.270 4.893 4.640 -0.027 0.000 0.215 417 D C 0.362 176.656 176.300 -0.009 0.000 1.016 417 D CA 0.090 54.093 54.000 0.004 0.000 0.870 417 D CB -0.018 40.782 40.800 -0.001 0.000 0.917 417 D HN 0.506 nan 8.370 nan 0.000 0.524 418 I N 1.097 121.653 120.570 -0.023 0.000 2.353 418 I HA 0.159 4.312 4.170 -0.027 0.000 0.293 418 I C -0.227 175.835 176.117 -0.092 0.000 0.992 418 I CA -0.649 60.618 61.300 -0.056 0.000 1.268 418 I CB 1.866 39.832 38.000 -0.056 0.000 1.387 418 I HN -0.375 nan 8.210 nan 0.000 0.478 419 V N 7.162 126.981 119.914 -0.158 0.000 2.459 419 V HA 0.458 4.562 4.120 -0.027 0.000 0.295 419 V C 0.023 175.870 176.094 -0.412 0.000 1.029 419 V CA -0.599 61.529 62.300 -0.286 0.000 0.874 419 V CB 1.886 33.486 31.823 -0.372 0.000 0.985 419 V HN 0.561 nan 8.190 nan 0.000 0.438 420 V N 2.787 122.345 119.914 -0.593 0.000 2.960 420 V HA 0.775 4.879 4.120 -0.027 0.000 0.315 420 V C -0.575 174.981 176.094 -0.896 0.000 1.087 420 V CA -0.964 60.910 62.300 -0.710 0.000 0.982 420 V CB 2.095 33.540 31.823 -0.631 0.000 1.039 420 V HN 0.892 nan 8.190 nan 0.000 0.437 421 M N 3.292 122.333 119.600 -0.932 0.000 2.311 421 M HA 0.647 5.111 4.480 -0.027 0.000 0.325 421 M C -0.748 175.218 176.300 -0.558 0.000 1.061 421 M CA -0.606 54.218 55.300 -0.793 0.000 0.957 421 M CB 1.565 33.553 32.600 -1.019 0.000 1.646 421 M HN 0.955 nan 8.290 nan 0.000 0.434 422 R N 5.357 125.726 120.500 -0.218 0.000 2.534 422 R HA 0.669 4.992 4.340 -0.027 0.000 0.301 422 R C -1.954 174.353 176.300 0.011 0.000 0.961 422 R CA -0.500 55.585 56.100 -0.025 0.000 0.871 422 R CB 1.353 31.760 30.300 0.178 0.000 1.170 422 R HN 0.847 nan 8.270 nan 0.000 0.446 423 I N 5.311 125.887 120.570 0.011 0.000 2.382 423 I HA 0.289 4.443 4.170 -0.027 0.000 0.286 423 I C -0.293 175.771 176.117 -0.089 0.000 1.002 423 I CA -0.825 60.454 61.300 -0.035 0.000 1.135 423 I CB 1.791 39.793 38.000 0.004 0.000 1.288 423 I HN 0.397 nan 8.210 nan 0.000 0.448 424 M N 5.240 124.735 119.600 -0.174 0.000 2.180 424 M HA 0.252 4.715 4.480 -0.027 0.000 0.358 424 M C -0.637 175.541 176.300 -0.204 0.000 1.233 424 M CA -0.398 54.761 55.300 -0.235 0.000 1.114 424 M CB 0.820 33.210 32.600 -0.351 0.000 1.594 424 M HN 0.534 nan 8.290 nan 0.000 0.467 425 C N 5.042 124.305 119.300 -0.062 0.000 2.248 425 C HA 0.484 4.928 4.460 -0.027 0.000 0.320 425 C C 0.833 175.906 174.990 0.138 0.000 1.065 425 C CA -0.918 58.164 59.018 0.107 0.000 1.558 425 C CB -0.604 27.250 27.740 0.190 0.000 1.787 425 C HN 0.797 nan 8.230 nan 0.000 0.426 426 R N 0.824 121.377 120.500 0.088 0.000 2.549 426 R HA 0.507 4.830 4.340 -0.027 0.000 0.259 426 R C 0.497 176.874 176.300 0.128 0.000 1.095 426 R CA -0.829 55.308 56.100 0.062 0.000 1.148 426 R CB 0.832 31.088 30.300 -0.073 0.000 1.181 426 R HN 0.611 nan 8.270 nan 0.000 0.571 427 R N 0.167 120.717 120.500 0.082 0.000 2.570 427 R HA 0.032 4.355 4.340 -0.027 0.000 0.277 427 R C 0.311 176.644 176.300 0.056 0.000 1.039 427 R CA 1.435 57.574 56.100 0.065 0.000 1.065 427 R CB 0.034 30.374 30.300 0.067 0.000 0.964 427 R HN 0.882 nan 8.270 nan 0.000 0.428 428 G N 3.341 112.112 108.800 -0.047 0.000 2.176 428 G HA2 -0.262 3.681 3.960 -0.027 0.000 0.232 428 G HA3 -0.262 3.681 3.960 -0.027 0.000 0.232 428 G C -0.377 174.587 174.900 0.105 0.000 0.986 428 G CA 0.048 45.062 45.100 -0.142 0.000 0.643 428 G HN 0.583 nan 8.290 nan 0.000 0.522 429 F N 3.739 123.717 119.950 0.047 0.000 2.389 429 F HA 0.472 4.982 4.527 -0.029 0.000 0.327 429 F C 0.732 176.617 175.800 0.142 0.000 1.204 429 F CA -1.768 56.367 58.000 0.226 0.000 1.209 429 F CB 0.076 39.189 39.000 0.189 0.000 1.460 429 F HN 0.303 nan 8.300 nan 0.000 0.537 430 E N 2.095 122.275 120.200 -0.033 0.000 2.408 430 E HA -0.050 4.284 4.350 -0.027 0.000 0.259 430 E C 1.243 177.705 176.600 -0.229 0.000 1.110 430 E CA -0.330 55.991 56.400 -0.132 0.000 0.929 430 E CB 0.711 30.335 29.700 -0.127 0.000 0.971 430 E HN 0.582 nan 8.360 nan 0.000 0.438 431 M N 1.513 120.984 119.600 -0.214 0.000 2.089 431 M HA -0.265 4.199 4.480 -0.027 0.000 0.257 431 M C 1.548 177.712 176.300 -0.227 0.000 1.071 431 M CA 2.672 57.809 55.300 -0.273 0.000 1.096 431 M CB -0.810 31.621 32.600 -0.282 0.000 1.330 431 M HN 0.791 nan 8.290 nan 0.000 0.403 432 D N -1.277 119.043 120.400 -0.133 0.000 2.149 432 D HA -0.211 4.412 4.640 -0.027 0.000 0.198 432 D C 1.745 178.075 176.300 0.050 0.000 0.990 432 D CA 1.283 55.253 54.000 -0.050 0.000 0.839 432 D CB -0.231 40.554 40.800 -0.024 0.000 0.948 432 D HN 0.423 nan 8.370 nan 0.000 0.460 433 F N 0.830 120.687 119.950 -0.155 0.000 2.186 433 F HA 0.118 4.632 4.527 -0.023 0.000 0.299 433 F C 2.144 177.864 175.800 -0.134 0.000 1.090 433 F CA 1.185 59.147 58.000 -0.064 0.000 1.307 433 F CB -0.752 38.219 39.000 -0.048 0.000 1.019 433 F HN 0.027 nan 8.300 nan 0.000 0.489 434 A N -0.350 122.175 122.820 -0.492 0.000 1.969 434 A HA -0.177 4.126 4.320 -0.027 0.000 0.218 434 A C 2.270 179.748 177.584 -0.176 0.000 1.169 434 A CA 1.522 53.189 52.037 -0.617 0.000 0.635 434 A CB -0.823 17.776 19.000 -0.668 0.000 0.810 434 A HN 0.423 nan 8.150 nan 0.000 0.445 435 E N 0.035 120.200 120.200 -0.058 0.000 2.153 435 E HA -0.160 4.174 4.350 -0.027 0.000 0.194 435 E C 1.780 178.401 176.600 0.034 0.000 0.988 435 E CA 0.834 57.270 56.400 0.060 0.000 0.811 435 E CB -0.158 29.564 29.700 0.037 0.000 0.746 435 E HN 0.426 nan 8.360 nan 0.000 0.466 436 L N 0.806 122.055 121.223 0.044 0.000 2.046 436 L HA -0.179 4.145 4.340 -0.027 0.000 0.208 436 L C 2.704 179.621 176.870 0.077 0.000 1.077 436 L CA 0.994 55.911 54.840 0.129 0.000 0.747 436 L CB -1.454 40.761 42.059 0.261 0.000 0.896 436 L HN 0.257 nan 8.230 nan 0.000 0.432 437 L N -0.182 120.928 121.223 -0.188 0.000 2.017 437 L HA -0.210 4.114 4.340 -0.027 0.000 0.208 437 L C 2.443 179.164 176.870 -0.249 0.000 1.073 437 L CA 1.474 55.946 54.840 -0.613 0.000 0.745 437 L CB -0.717 40.780 42.059 -0.938 0.000 0.894 437 L HN 0.153 nan 8.230 nan 0.000 0.432 438 L N -0.143 120.994 121.223 -0.143 0.000 2.042 438 L HA -0.232 4.092 4.340 -0.027 0.000 0.210 438 L C 2.397 179.274 176.870 0.012 0.000 1.076 438 L CA 1.895 56.683 54.840 -0.087 0.000 0.749 438 L CB -0.739 41.265 42.059 -0.091 0.000 0.893 438 L HN 0.437 nan 8.230 nan 0.000 0.432 439 E N -0.712 119.507 120.200 0.033 0.000 2.077 439 E HA -0.222 4.112 4.350 -0.027 0.000 0.193 439 E C 1.755 178.406 176.600 0.085 0.000 0.989 439 E CA 1.357 57.796 56.400 0.066 0.000 0.800 439 E CB -0.174 29.574 29.700 0.079 0.000 0.746 439 E HN 0.578 nan 8.360 nan 0.000 0.452 440 D N -0.160 120.296 120.400 0.093 0.000 2.178 440 D HA -0.144 4.480 4.640 -0.027 0.000 0.202 440 D C 1.662 177.999 176.300 0.060 0.000 0.974 440 D CA 0.733 54.795 54.000 0.103 0.000 0.841 440 D CB -0.196 40.724 40.800 0.198 0.000 0.953 440 D HN 0.189 nan 8.370 nan 0.000 0.478 441 Y N 2.035 122.289 120.300 -0.076 0.000 2.145 441 Y HA -0.182 4.351 4.550 -0.028 0.000 0.286 441 Y C 2.128 178.003 175.900 -0.041 0.000 1.145 441 Y CA 1.575 59.627 58.100 -0.080 0.000 1.148 441 Y CB 0.089 38.484 38.460 -0.109 0.000 0.981 441 Y HN -0.172 nan 8.280 nan 0.000 0.507 442 K N -0.286 120.242 120.400 0.213 0.000 2.057 442 K HA -0.169 4.134 4.320 -0.027 0.000 0.207 442 K C 2.347 178.987 176.600 0.066 0.000 1.049 442 K CA 1.181 57.553 56.287 0.141 0.000 0.931 442 K CB -0.430 32.134 32.500 0.107 0.000 0.714 442 K HN 0.373 nan 8.250 nan 0.000 0.440 443 A N 1.237 124.090 122.820 0.055 0.000 1.877 443 A HA -0.185 4.119 4.320 -0.027 0.000 0.216 443 A C 2.268 179.870 177.584 0.029 0.000 1.186 443 A CA 1.968 54.035 52.037 0.049 0.000 0.620 443 A CB -0.678 18.350 19.000 0.047 0.000 0.822 443 A HN 0.187 nan 8.150 nan 0.000 0.443 444 S N -0.036 115.639 115.700 -0.043 0.000 2.365 444 S HA -0.156 4.298 4.470 -0.027 0.000 0.225 444 S C 1.850 176.386 174.600 -0.106 0.000 1.039 444 S CA 1.630 59.768 58.200 -0.105 0.000 1.033 444 S CB -0.539 62.519 63.200 -0.237 0.000 0.887 444 S HN 0.509 nan 8.310 nan 0.000 0.447 445 L N 1.186 122.306 121.223 -0.171 0.000 2.046 445 L HA -0.126 4.198 4.340 -0.027 0.000 0.208 445 L C 2.748 179.609 176.870 -0.014 0.000 1.077 445 L CA 1.147 55.888 54.840 -0.166 0.000 0.747 445 L CB -0.535 41.478 42.059 -0.078 0.000 0.896 445 L HN 0.210 nan 8.230 nan 0.000 0.432 446 K N -0.026 120.397 120.400 0.039 0.000 2.097 446 K HA -0.245 4.058 4.320 -0.027 0.000 0.206 446 K C 2.164 178.830 176.600 0.110 0.000 1.049 446 K CA 1.716 58.047 56.287 0.073 0.000 0.933 446 K CB -0.386 32.161 32.500 0.079 0.000 0.717 446 K HN 0.252 nan 8.250 nan 0.000 0.442 447 Y N 1.210 121.516 120.300 0.012 0.000 2.200 447 Y HA -0.120 4.414 4.550 -0.027 0.000 0.290 447 Y C 2.090 178.048 175.900 0.097 0.000 1.137 447 Y CA 1.403 59.528 58.100 0.041 0.000 1.163 447 Y CB -0.177 38.245 38.460 -0.064 0.000 0.988 447 Y HN -0.047 nan 8.280 nan 0.000 0.518 448 L N -1.056 120.266 121.223 0.166 0.000 2.083 448 L HA -0.234 4.090 4.340 -0.027 0.000 0.209 448 L C 2.752 179.678 176.870 0.094 0.000 1.083 448 L CA 1.596 56.508 54.840 0.119 0.000 0.752 448 L CB -0.753 41.321 42.059 0.026 0.000 0.899 448 L HN 0.197 nan 8.230 nan 0.000 0.433 449 S N -0.424 115.322 115.700 0.076 0.000 2.383 449 S HA -0.166 4.288 4.470 -0.027 0.000 0.227 449 S C 1.520 176.120 174.600 0.000 0.000 1.026 449 S CA 1.408 59.645 58.200 0.063 0.000 0.981 449 S CB -0.121 63.116 63.200 0.062 0.000 0.818 449 S HN 0.408 nan 8.310 nan 0.000 0.472 450 D N 0.024 120.407 120.400 -0.027 0.000 2.234 450 D HA 0.051 4.674 4.640 -0.027 0.000 0.205 450 D C -0.006 176.072 176.300 -0.370 0.000 0.962 450 D CA 0.903 54.812 54.000 -0.151 0.000 0.855 450 D CB -0.119 40.614 40.800 -0.112 0.000 0.951 450 D HN 0.495 nan 8.370 nan 0.000 0.500 451 H N -0.366 118.536 119.070 -0.279 0.000 2.340 451 H HA 0.201 4.741 4.556 -0.027 0.000 0.233 451 H C -1.627 173.650 175.328 -0.084 0.000 1.435 451 H CA -1.601 54.308 56.048 -0.230 0.000 1.389 451 H CB 1.049 30.561 29.762 -0.416 0.000 1.491 451 H HN -0.017 nan 8.280 nan 0.000 0.518 452 P HA -0.153 nan 4.420 nan 0.000 0.225 452 P C 1.179 178.511 177.300 0.053 0.000 1.148 452 P CA 0.712 63.838 63.100 0.043 0.000 0.779 452 P CB 0.656 32.363 31.700 0.012 0.000 0.780 453 K N -0.526 119.903 120.400 0.047 0.000 2.442 453 K HA 0.054 4.357 4.320 -0.027 0.000 0.198 453 K C 1.289 177.932 176.600 0.073 0.000 1.042 453 K CA 0.289 56.606 56.287 0.051 0.000 0.958 453 K CB -0.779 31.747 32.500 0.045 0.000 0.766 453 K HN 0.204 nan 8.250 nan 0.000 0.474 454 L N 0.000 121.284 121.223 0.101 0.000 2.949 454 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 454 L CA 0.000 54.908 54.840 0.114 0.000 0.813 454 L CB 0.000 42.150 42.059 0.152 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502