REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fz7_1_D DATA FIRST_RESID 13 DATA SEQUENCE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DGNARQNLAT DATA SEQUENCE FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN MVADLWHAPA DATA SEQUENCE PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DKPNLVCGPV DATA SEQUENCE QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT IGVVPTFGVT DATA SEQUENCE YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP FVAPDIVWDF DATA SEQUENCE RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN VDYLGGQIGT DATA SEQUENCE FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY LADEIAKLGP DATA SEQUENCE YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR GWQVPAFTLG DATA SEQUENCE GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP KLQGIAQQNS DATA SEQUENCE FKHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.881 176.870 0.019 0.000 1.165 13 L CA 0.000 54.848 54.840 0.013 0.000 0.813 13 L CB 0.000 42.064 42.059 0.009 0.000 0.961 14 L N 1.458 122.690 121.223 0.015 0.000 2.322 14 L HA 0.544 4.863 4.340 -0.035 0.000 0.269 14 L C -1.008 175.874 176.870 0.020 0.000 1.012 14 L CA -0.638 54.215 54.840 0.021 0.000 0.815 14 L CB 1.538 43.604 42.059 0.012 0.000 1.295 14 L HN 0.064 nan 8.230 nan 0.000 0.438 15 D N -0.342 120.079 120.400 0.036 0.000 2.502 15 D HA 0.157 4.776 4.640 -0.035 0.000 0.249 15 D C 0.601 176.863 176.300 -0.064 0.000 1.092 15 D CA -0.208 53.794 54.000 0.002 0.000 0.839 15 D CB 2.174 43.037 40.800 0.106 0.000 1.264 15 D HN 0.579 nan 8.370 nan 0.000 0.511 16 S N 3.679 119.303 115.700 -0.125 0.000 2.436 16 S HA -0.077 4.372 4.470 -0.035 0.000 0.228 16 S C 1.603 176.081 174.600 -0.204 0.000 1.014 16 S CA 0.420 58.542 58.200 -0.130 0.000 0.950 16 S CB 0.113 63.247 63.200 -0.110 0.000 0.784 16 S HN 0.482 nan 8.310 nan 0.000 0.504 17 R N 0.079 120.339 120.500 -0.400 0.000 2.073 17 R HA 0.136 4.455 4.340 -0.035 0.000 0.229 17 R C 1.210 177.240 176.300 -0.451 0.000 1.120 17 R CA 1.567 57.322 56.100 -0.575 0.000 0.967 17 R CB -0.356 29.308 30.300 -1.059 0.000 0.862 17 R HN 0.496 nan 8.270 nan 0.000 0.436 18 F N -0.420 119.525 119.950 -0.008 0.000 2.749 18 F HA 0.342 4.846 4.527 -0.038 0.000 0.300 18 F C 1.364 177.162 175.800 -0.004 0.000 1.103 18 F CA -0.115 57.884 58.000 -0.003 0.000 1.342 18 F CB -0.280 38.720 39.000 -0.001 0.000 1.098 18 F HN 0.108 nan 8.300 nan 0.000 0.586 19 G N 1.250 110.104 108.800 0.090 0.000 2.422 19 G HA2 -0.002 3.936 3.960 -0.035 0.000 0.301 19 G HA3 -0.002 3.936 3.960 -0.035 0.000 0.301 19 G C 0.147 175.096 174.900 0.081 0.000 0.981 19 G CA 0.407 45.543 45.100 0.061 0.000 0.994 19 G HN 0.782 nan 8.290 nan 0.000 0.514 20 A N -0.864 122.022 122.820 0.111 0.000 2.593 20 A HA 0.838 5.137 4.320 -0.035 0.000 0.290 20 A C 0.282 177.915 177.584 0.082 0.000 1.126 20 A CA 0.071 52.163 52.037 0.091 0.000 0.695 20 A CB 0.833 19.894 19.000 0.102 0.000 1.290 20 A HN 0.949 nan 8.150 nan 0.000 0.414 21 K N 0.675 121.106 120.400 0.052 0.000 2.586 21 K HA 0.086 4.385 4.320 -0.035 0.000 0.280 21 K C 0.341 176.982 176.600 0.067 0.000 0.972 21 K CA 0.743 57.056 56.287 0.044 0.000 1.040 21 K CB 0.219 32.733 32.500 0.024 0.000 0.870 21 K HN 0.709 nan 8.250 nan 0.000 0.497 22 S N 3.774 119.509 115.700 0.059 0.000 2.549 22 S HA 0.237 4.686 4.470 -0.035 0.000 0.279 22 S C -0.146 174.491 174.600 0.062 0.000 1.321 22 S CA -0.650 57.595 58.200 0.074 0.000 1.054 22 S CB 0.101 63.330 63.200 0.048 0.000 0.899 22 S HN 0.471 nan 8.310 nan 0.000 0.497 23 I N 4.059 124.676 120.570 0.079 0.000 2.355 23 I HA 0.278 4.426 4.170 -0.035 0.000 0.288 23 I C 0.112 176.260 176.117 0.052 0.000 0.999 23 I CA -0.293 61.036 61.300 0.049 0.000 1.163 23 I CB 1.822 39.837 38.000 0.024 0.000 1.316 23 I HN 0.533 nan 8.210 nan 0.000 0.454 24 S N 3.125 118.843 115.700 0.030 0.000 2.480 24 S HA 0.241 4.690 4.470 -0.035 0.000 0.286 24 S C 1.247 175.849 174.600 0.003 0.000 1.180 24 S CA -0.237 57.974 58.200 0.018 0.000 1.075 24 S CB 0.995 64.201 63.200 0.011 0.000 0.996 24 S HN 0.784 nan 8.310 nan 0.000 0.487 25 T N 2.945 117.497 114.554 -0.003 0.000 3.023 25 T HA 0.121 4.449 4.350 -0.035 0.000 0.266 25 T C 1.609 176.294 174.700 -0.025 0.000 1.093 25 T CA 0.567 62.654 62.100 -0.021 0.000 1.129 25 T CB -0.316 68.537 68.868 -0.025 0.000 0.899 25 T HN 0.625 nan 8.240 nan 0.000 0.491 26 I N 0.938 121.497 120.570 -0.017 0.000 2.585 26 I HA 0.182 4.331 4.170 -0.035 0.000 0.254 26 I C 2.867 178.974 176.117 -0.016 0.000 1.129 26 I CA 0.478 61.767 61.300 -0.019 0.000 1.455 26 I CB -0.398 37.592 38.000 -0.016 0.000 1.111 26 I HN 0.317 nan 8.210 nan 0.000 0.433 27 A N 1.013 123.826 122.820 -0.011 0.000 2.021 27 A HA -0.210 4.089 4.320 -0.035 0.000 0.206 27 A C 1.603 179.180 177.584 -0.012 0.000 1.210 27 A CA 1.454 53.486 52.037 -0.008 0.000 0.733 27 A CB -0.720 18.280 19.000 -0.001 0.000 0.839 27 A HN 0.361 nan 8.150 nan 0.000 0.495 28 E N 1.242 121.435 120.200 -0.013 0.000 2.322 28 E HA 0.011 4.340 4.350 -0.035 0.000 0.195 28 E C 1.423 178.005 176.600 -0.031 0.000 1.198 28 E CA 0.600 56.989 56.400 -0.017 0.000 1.132 28 E CB -0.557 29.134 29.700 -0.015 0.000 1.213 28 E HN 0.650 nan 8.360 nan 0.000 0.450 29 S N -0.152 115.529 115.700 -0.032 0.000 2.584 29 S HA -0.084 4.365 4.470 -0.035 0.000 0.240 29 S C 1.563 176.137 174.600 -0.044 0.000 0.975 29 S CA 0.703 58.877 58.200 -0.045 0.000 0.949 29 S CB 0.065 63.242 63.200 -0.038 0.000 0.761 29 S HN 0.141 nan 8.310 nan 0.000 0.536 30 K N 0.493 120.875 120.400 -0.029 0.000 2.370 30 K HA 0.197 4.496 4.320 -0.035 0.000 0.194 30 K C 0.646 177.242 176.600 -0.007 0.000 1.070 30 K CA -0.071 56.205 56.287 -0.019 0.000 0.998 30 K CB 0.460 32.953 32.500 -0.011 0.000 0.911 30 K HN 0.586 nan 8.250 nan 0.000 0.533 31 R N -0.694 119.801 120.500 -0.007 0.000 2.720 31 R HA 0.284 4.603 4.340 -0.035 0.000 0.272 31 R C -0.692 175.619 176.300 0.019 0.000 0.991 31 R CA -0.780 55.335 56.100 0.025 0.000 1.010 31 R CB 0.384 30.701 30.300 0.029 0.000 1.141 31 R HN -0.256 nan 8.270 nan 0.000 0.494 32 F N 2.551 122.482 119.950 -0.031 0.000 2.608 32 F HA 0.180 4.686 4.527 -0.035 0.000 0.380 32 F C -1.724 174.049 175.800 -0.046 0.000 1.083 32 F CA -1.292 56.688 58.000 -0.033 0.000 1.266 32 F CB 0.387 39.367 39.000 -0.033 0.000 1.076 32 F HN 0.488 nan 8.300 nan 0.000 0.574 33 P HA 0.049 nan 4.420 nan 0.000 0.269 33 P C 0.669 178.023 177.300 0.089 0.000 1.215 33 P CA -0.139 62.942 63.100 -0.032 0.000 0.780 33 P CB 0.738 32.369 31.700 -0.116 0.000 0.898 34 L N 0.553 121.734 121.223 -0.071 0.000 2.145 34 L HA 0.036 4.354 4.340 -0.035 0.000 0.201 34 L C 0.878 177.587 176.870 -0.269 0.000 1.075 34 L CA 1.156 55.846 54.840 -0.250 0.000 0.773 34 L CB -0.351 41.373 42.059 -0.559 0.000 0.936 34 L HN 0.485 nan 8.230 nan 0.000 0.451 35 H N -0.066 119.034 119.070 0.050 0.000 2.616 35 H HA 0.334 4.869 4.556 -0.036 0.000 0.353 35 H C -0.489 174.856 175.328 0.028 0.000 1.170 35 H CA -0.768 55.299 56.048 0.033 0.000 1.212 35 H CB 1.058 30.829 29.762 0.016 0.000 1.653 35 H HN 0.038 nan 8.280 nan 0.000 0.537 36 E N 1.086 121.384 120.200 0.162 0.000 2.408 36 E HA 0.176 4.505 4.350 -0.035 0.000 0.259 36 E C 0.144 176.777 176.600 0.055 0.000 1.110 36 E CA -0.039 56.410 56.400 0.083 0.000 0.929 36 E CB 1.076 30.811 29.700 0.057 0.000 0.971 36 E HN 0.350 nan 8.360 nan 0.000 0.438 37 M N 1.255 120.867 119.600 0.020 0.000 2.593 37 M HA 0.373 4.832 4.480 -0.035 0.000 0.290 37 M C -1.193 175.089 176.300 -0.030 0.000 1.244 37 M CA -0.685 54.605 55.300 -0.016 0.000 0.857 37 M CB 1.890 34.474 32.600 -0.028 0.000 1.738 37 M HN 0.344 nan 8.290 nan 0.000 0.461 38 R N 2.058 122.523 120.500 -0.059 0.000 2.538 38 R HA 0.004 4.323 4.340 -0.035 0.000 0.282 38 R C 0.238 176.511 176.300 -0.044 0.000 1.009 38 R CA -0.060 56.006 56.100 -0.056 0.000 1.063 38 R CB 0.305 30.556 30.300 -0.082 0.000 0.945 38 R HN 0.635 nan 8.270 nan 0.000 0.414 39 D N 2.095 122.485 120.400 -0.016 0.000 2.123 39 D HA -0.170 4.449 4.640 -0.035 0.000 0.196 39 D C 0.880 177.205 176.300 0.043 0.000 0.992 39 D CA 1.515 55.522 54.000 0.011 0.000 0.833 39 D CB 0.038 40.843 40.800 0.008 0.000 0.954 39 D HN 0.517 nan 8.370 nan 0.000 0.455 40 D N -0.068 120.346 120.400 0.024 0.000 2.219 40 D HA -0.072 4.547 4.640 -0.035 0.000 0.205 40 D C 2.223 178.564 176.300 0.069 0.000 0.970 40 D CA 0.220 54.267 54.000 0.079 0.000 0.851 40 D CB -0.024 40.803 40.800 0.044 0.000 0.943 40 D HN 0.112 nan 8.370 nan 0.000 0.488 41 V N 1.155 121.008 119.914 -0.102 0.000 2.379 41 V HA -0.137 3.962 4.120 -0.035 0.000 0.245 41 V C 2.509 178.522 176.094 -0.135 0.000 1.044 41 V CA 1.548 63.652 62.300 -0.326 0.000 1.036 41 V CB -0.707 30.768 31.823 -0.579 0.000 0.664 41 V HN 0.166 nan 8.190 nan 0.000 0.453 42 A N -0.307 122.483 122.820 -0.050 0.000 1.969 42 A HA -0.202 4.097 4.320 -0.035 0.000 0.218 42 A C 2.083 179.691 177.584 0.040 0.000 1.169 42 A CA 1.827 53.860 52.037 -0.007 0.000 0.635 42 A CB -0.622 18.381 19.000 0.006 0.000 0.810 42 A HN 0.534 nan 8.150 nan 0.000 0.445 43 F N 0.518 120.461 119.950 -0.012 0.000 2.084 43 F HA -0.154 4.356 4.527 -0.030 0.000 0.296 43 F C 2.406 178.240 175.800 0.057 0.000 1.111 43 F CA 2.222 60.231 58.000 0.016 0.000 1.224 43 F CB -0.575 38.432 39.000 0.012 0.000 0.991 43 F HN 0.274 nan 8.300 nan 0.000 0.471 44 Q N 0.408 120.191 119.800 -0.028 0.000 2.084 44 Q HA -0.173 4.145 4.340 -0.035 0.000 0.202 44 Q C 2.360 178.365 176.000 0.010 0.000 0.978 44 Q CA 2.174 57.970 55.803 -0.013 0.000 0.844 44 Q CB -0.275 28.661 28.738 0.331 0.000 0.898 44 Q HN 0.530 nan 8.270 nan 0.000 0.426 45 I N 0.285 120.916 120.570 0.101 0.000 2.151 45 I HA -0.345 3.804 4.170 -0.035 0.000 0.243 45 I C 2.084 178.179 176.117 -0.037 0.000 1.080 45 I CA 1.378 62.725 61.300 0.079 0.000 1.339 45 I CB -0.283 37.764 38.000 0.078 0.000 1.039 45 I HN 0.237 nan 8.210 nan 0.000 0.409 46 I N 0.501 121.003 120.570 -0.114 0.000 2.202 46 I HA -0.287 3.862 4.170 -0.035 0.000 0.242 46 I C 2.343 178.343 176.117 -0.196 0.000 1.091 46 I CA 1.580 62.796 61.300 -0.140 0.000 1.368 46 I CB -0.528 37.396 38.000 -0.127 0.000 1.058 46 I HN 0.299 nan 8.210 nan 0.000 0.410 47 N N 1.168 119.632 118.700 -0.394 0.000 2.094 47 N HA -0.253 4.466 4.740 -0.035 0.000 0.191 47 N C 1.497 176.983 175.510 -0.039 0.000 1.023 47 N CA 1.940 54.773 53.050 -0.362 0.000 0.857 47 N CB -0.109 37.950 38.487 -0.712 0.000 1.013 47 N HN 0.190 nan 8.380 nan 0.000 0.426 48 D N 0.025 120.427 120.400 0.003 0.000 2.144 48 D HA -0.172 4.447 4.640 -0.035 0.000 0.199 48 D C 1.573 177.935 176.300 0.104 0.000 0.984 48 D CA 1.246 55.303 54.000 0.096 0.000 0.834 48 D CB -0.378 40.409 40.800 -0.021 0.000 0.955 48 D HN 0.744 nan 8.370 nan 0.000 0.465 49 E N 0.379 120.594 120.200 0.024 0.000 2.358 49 E HA -0.034 4.295 4.350 -0.035 0.000 0.195 49 E C 2.035 178.647 176.600 0.020 0.000 1.010 49 E CA 0.204 56.613 56.400 0.016 0.000 0.856 49 E CB -0.299 29.393 29.700 -0.014 0.000 0.795 49 E HN 0.269 nan 8.360 nan 0.000 0.504 50 L N 0.050 121.274 121.223 0.001 0.000 2.376 50 L HA -0.053 4.266 4.340 -0.035 0.000 0.219 50 L C 1.623 178.460 176.870 -0.055 0.000 1.133 50 L CA 0.595 55.402 54.840 -0.056 0.000 0.816 50 L CB -0.362 41.625 42.059 -0.119 0.000 0.933 50 L HN 0.094 nan 8.230 nan 0.000 0.449 51 Y N 0.115 120.375 120.300 -0.067 0.000 2.465 51 Y HA -0.195 4.334 4.550 -0.035 0.000 0.289 51 Y C 2.175 178.043 175.900 -0.053 0.000 1.150 51 Y CA 0.939 59.005 58.100 -0.057 0.000 1.293 51 Y CB -0.362 38.064 38.460 -0.056 0.000 0.977 51 Y HN 0.158 nan 8.280 nan 0.000 0.556 52 L N -0.726 120.549 121.223 0.085 0.000 2.478 52 L HA -0.056 4.263 4.340 -0.035 0.000 0.223 52 L C 0.231 177.098 176.870 -0.005 0.000 1.140 52 L CA 0.147 55.004 54.840 0.029 0.000 0.842 52 L CB -0.326 41.738 42.059 0.008 0.000 0.953 52 L HN 0.024 nan 8.230 nan 0.000 0.452 53 D N 0.722 121.108 120.400 -0.023 0.000 2.362 53 D HA 0.217 4.836 4.640 -0.035 0.000 0.242 53 D C 0.570 176.846 176.300 -0.040 0.000 1.132 53 D CA 0.232 54.206 54.000 -0.044 0.000 0.907 53 D CB 1.257 42.019 40.800 -0.065 0.000 1.195 53 D HN 0.049 nan 8.370 nan 0.000 0.429 54 G N 0.416 109.191 108.800 -0.041 0.000 2.667 54 G HA2 0.034 3.973 3.960 -0.035 0.000 0.250 54 G HA3 0.034 3.973 3.960 -0.035 0.000 0.250 54 G C 0.888 175.757 174.900 -0.052 0.000 1.212 54 G CA -0.383 44.692 45.100 -0.041 0.000 0.874 54 G HN 0.563 nan 8.290 nan 0.000 0.561 55 N N -1.025 117.644 118.700 -0.052 0.000 2.373 55 N HA 0.257 4.976 4.740 -0.035 0.000 0.181 55 N C 1.441 176.926 175.510 -0.042 0.000 1.082 55 N CA 1.163 54.181 53.050 -0.054 0.000 0.885 55 N CB 0.351 38.805 38.487 -0.055 0.000 0.977 55 N HN 1.265 nan 8.380 nan 0.000 0.462 56 A N -0.390 122.407 122.820 -0.037 0.000 3.396 56 A HA -0.314 3.985 4.320 -0.035 0.000 0.267 56 A C 1.700 179.269 177.584 -0.025 0.000 1.139 56 A CA 1.315 53.337 52.037 -0.025 0.000 1.115 56 A CB -1.935 17.055 19.000 -0.017 0.000 1.133 56 A HN 0.288 nan 8.150 nan 0.000 0.920 57 R N -0.286 120.192 120.500 -0.037 0.000 2.105 57 R HA -0.142 4.177 4.340 -0.035 0.000 0.239 57 R C 1.637 177.918 176.300 -0.032 0.000 1.135 57 R CA 1.914 57.990 56.100 -0.039 0.000 0.967 57 R CB -0.391 29.876 30.300 -0.054 0.000 0.861 57 R HN 0.900 nan 8.270 nan 0.000 0.442 58 Q N 0.381 120.134 119.800 -0.079 0.000 2.220 58 Q HA 0.080 4.399 4.340 -0.035 0.000 0.205 58 Q C -0.034 176.022 176.000 0.093 0.000 0.865 58 Q CA -0.332 55.426 55.803 -0.075 0.000 0.960 58 Q CB 0.308 28.748 28.738 -0.496 0.000 1.097 58 Q HN 0.108 nan 8.270 nan 0.000 0.493 59 N N 1.222 119.939 118.700 0.028 0.000 2.408 59 N HA 0.094 4.813 4.740 -0.035 0.000 0.257 59 N C -0.083 175.414 175.510 -0.021 0.000 1.064 59 N CA 0.081 53.151 53.050 0.034 0.000 0.952 59 N CB 0.840 39.339 38.487 0.020 0.000 1.093 59 N HN 0.207 nan 8.380 nan 0.000 0.490 60 L N 2.624 123.829 121.223 -0.030 0.000 2.769 60 L HA 0.288 4.606 4.340 -0.035 0.000 0.240 60 L C 1.635 178.433 176.870 -0.120 0.000 1.163 60 L CA -0.104 54.640 54.840 -0.159 0.000 0.962 60 L CB 0.177 42.096 42.059 -0.234 0.000 1.258 60 L HN 0.536 nan 8.230 nan 0.000 0.513 61 A N -0.760 122.034 122.820 -0.044 0.000 1.997 61 A HA 0.048 4.347 4.320 -0.035 0.000 0.212 61 A C 1.306 178.856 177.584 -0.056 0.000 1.178 61 A CA 0.657 52.682 52.037 -0.020 0.000 0.698 61 A CB 0.043 19.087 19.000 0.074 0.000 0.842 61 A HN 0.237 nan 8.150 nan 0.000 0.458 62 T N -1.785 112.758 114.554 -0.018 0.000 2.913 62 T HA 0.461 4.790 4.350 -0.035 0.000 0.287 62 T C 0.243 174.906 174.700 -0.061 0.000 1.008 62 T CA -0.387 61.751 62.100 0.062 0.000 1.067 62 T CB 0.202 69.133 68.868 0.104 0.000 0.996 62 T HN 0.177 nan 8.240 nan 0.000 0.513 63 F N 0.976 120.890 119.950 -0.060 0.000 2.698 63 F HA 0.284 4.789 4.527 -0.036 0.000 0.295 63 F C 1.633 177.331 175.800 -0.169 0.000 1.124 63 F CA -0.587 57.342 58.000 -0.118 0.000 1.426 63 F CB -0.266 38.711 39.000 -0.038 0.000 1.120 63 F HN 0.401 nan 8.300 nan 0.000 0.583 64 C N 1.630 120.993 119.300 0.105 0.000 2.605 64 C HA 0.230 4.669 4.460 -0.035 0.000 0.404 64 C C 0.706 175.684 174.990 -0.019 0.000 1.284 64 C CA -1.196 57.836 59.018 0.024 0.000 2.199 64 C CB 0.128 27.844 27.740 -0.040 0.000 2.647 64 C HN 0.211 nan 8.230 nan 0.000 0.604 65 Q N 1.479 121.276 119.800 -0.005 0.000 2.300 65 Q HA 0.148 4.467 4.340 -0.035 0.000 0.280 65 Q C 1.039 177.052 176.000 0.022 0.000 1.033 65 Q CA 0.791 56.604 55.803 0.016 0.000 0.903 65 Q CB 0.692 29.461 28.738 0.051 0.000 1.195 65 Q HN 1.022 nan 8.270 nan 0.000 0.386 66 T N -2.519 112.069 114.554 0.057 0.000 3.130 66 T HA 0.091 4.420 4.350 -0.035 0.000 0.288 66 T C 0.007 174.773 174.700 0.110 0.000 0.936 66 T CA -0.573 61.556 62.100 0.047 0.000 0.897 66 T CB -0.022 68.861 68.868 0.025 0.000 1.178 66 T HN 0.437 nan 8.240 nan 0.000 0.543 67 W N 2.752 124.037 121.300 -0.025 0.000 2.129 67 W HA 0.550 5.199 4.660 -0.018 0.000 0.349 67 W C -0.924 175.613 176.519 0.030 0.000 1.279 67 W CA -0.199 57.139 57.345 -0.011 0.000 1.306 67 W CB 0.597 30.050 29.460 -0.012 0.000 1.140 67 W HN 0.019 nan 8.180 nan 0.000 0.613 68 D N 2.593 122.474 120.400 -0.866 0.000 2.505 68 D HA 0.107 4.726 4.640 -0.035 0.000 0.249 68 D C -1.505 174.183 176.300 -1.020 0.000 1.082 68 D CA -0.312 53.316 54.000 -0.620 0.000 0.839 68 D CB 1.859 42.429 40.800 -0.383 0.000 1.317 68 D HN 0.205 nan 8.370 nan 0.000 0.497 69 D N 1.458 121.607 120.400 -0.418 0.000 2.593 69 D HA 0.040 4.659 4.640 -0.035 0.000 0.251 69 D C 0.684 176.940 176.300 -0.074 0.000 1.140 69 D CA -0.422 53.407 54.000 -0.285 0.000 0.855 69 D CB 1.907 42.725 40.800 0.030 0.000 1.267 69 D HN 0.370 nan 8.370 nan 0.000 0.532 70 E N 2.921 123.038 120.200 -0.137 0.000 2.085 70 E HA -0.234 4.094 4.350 -0.035 0.000 0.194 70 E C 0.859 177.420 176.600 -0.065 0.000 0.994 70 E CA 1.080 57.407 56.400 -0.121 0.000 0.801 70 E CB 0.245 29.872 29.700 -0.122 0.000 0.743 70 E HN 0.402 nan 8.360 nan 0.000 0.453 71 N N 0.138 118.785 118.700 -0.089 0.000 2.205 71 N HA -0.141 4.578 4.740 -0.035 0.000 0.186 71 N C 1.835 177.147 175.510 -0.329 0.000 1.015 71 N CA 1.049 53.957 53.050 -0.237 0.000 0.862 71 N CB -0.244 38.030 38.487 -0.356 0.000 0.986 71 N HN 0.089 nan 8.380 nan 0.000 0.429 72 V N 1.106 120.899 119.914 -0.201 0.000 2.453 72 V HA -0.158 3.941 4.120 -0.035 0.000 0.247 72 V C 2.036 178.066 176.094 -0.106 0.000 1.048 72 V CA 1.228 63.433 62.300 -0.158 0.000 1.049 72 V CB -0.559 31.250 31.823 -0.023 0.000 0.672 72 V HN 0.422 nan 8.190 nan 0.000 0.457 73 H N 0.530 119.516 119.070 -0.139 0.000 2.387 73 H HA -0.131 4.406 4.556 -0.033 0.000 0.299 73 H C 2.355 177.620 175.328 -0.105 0.000 1.090 73 H CA 1.629 57.609 56.048 -0.113 0.000 1.332 73 H CB 0.177 29.872 29.762 -0.112 0.000 1.386 73 H HN 0.451 nan 8.280 nan 0.000 0.516 74 K N 0.510 120.911 120.400 0.002 0.000 2.057 74 K HA -0.067 4.232 4.320 -0.035 0.000 0.206 74 K C 2.407 178.969 176.600 -0.063 0.000 1.050 74 K CA 0.695 56.959 56.287 -0.039 0.000 0.935 74 K CB -0.005 32.460 32.500 -0.059 0.000 0.715 74 K HN 0.141 nan 8.250 nan 0.000 0.439 75 L N 0.537 121.697 121.223 -0.106 0.000 2.017 75 L HA -0.193 4.126 4.340 -0.035 0.000 0.208 75 L C 2.604 179.435 176.870 -0.065 0.000 1.073 75 L CA 0.887 55.673 54.840 -0.090 0.000 0.745 75 L CB -0.389 41.592 42.059 -0.129 0.000 0.894 75 L HN 0.226 nan 8.230 nan 0.000 0.432 76 M N -0.464 119.087 119.600 -0.082 0.000 2.067 76 M HA -0.254 4.205 4.480 -0.035 0.000 0.260 76 M C 2.040 178.301 176.300 -0.064 0.000 1.069 76 M CA 1.857 57.107 55.300 -0.083 0.000 1.117 76 M CB -1.255 31.269 32.600 -0.128 0.000 1.334 76 M HN 0.224 nan 8.290 nan 0.000 0.407 77 D N 0.415 120.783 120.400 -0.052 0.000 2.149 77 D HA -0.144 4.475 4.640 -0.035 0.000 0.198 77 D C 2.060 178.342 176.300 -0.029 0.000 0.990 77 D CA 1.092 55.072 54.000 -0.034 0.000 0.839 77 D CB -0.076 40.714 40.800 -0.017 0.000 0.948 77 D HN 0.314 nan 8.370 nan 0.000 0.460 78 L N -0.392 120.815 121.223 -0.027 0.000 2.275 78 L HA -0.045 4.273 4.340 -0.035 0.000 0.215 78 L C 1.751 178.611 176.870 -0.017 0.000 1.119 78 L CA 0.823 55.654 54.840 -0.015 0.000 0.790 78 L CB -0.003 42.051 42.059 -0.009 0.000 0.919 78 L HN -0.012 nan 8.230 nan 0.000 0.443 79 S N -0.935 114.744 115.700 -0.035 0.000 2.554 79 S HA 0.146 4.595 4.470 -0.035 0.000 0.226 79 S C 1.664 176.219 174.600 -0.075 0.000 0.980 79 S CA -0.294 57.874 58.200 -0.053 0.000 0.939 79 S CB 0.248 63.418 63.200 -0.051 0.000 0.832 79 S HN 0.323 nan 8.310 nan 0.000 0.486 80 I N 1.955 122.491 120.570 -0.057 0.000 2.335 80 I HA -0.222 3.927 4.170 -0.035 0.000 0.251 80 I C 0.874 176.949 176.117 -0.068 0.000 1.129 80 I CA 1.372 62.639 61.300 -0.056 0.000 1.402 80 I CB 0.091 38.069 38.000 -0.038 0.000 1.069 80 I HN 0.187 nan 8.210 nan 0.000 0.424 81 N N 1.049 119.705 118.700 -0.074 0.000 2.236 81 N HA 0.097 4.816 4.740 -0.035 0.000 0.196 81 N C -0.356 175.007 175.510 -0.245 0.000 1.114 81 N CA 0.187 53.187 53.050 -0.084 0.000 0.859 81 N CB 0.266 38.751 38.487 -0.004 0.000 0.982 81 N HN 0.350 nan 8.380 nan 0.000 0.493 82 K N 1.530 121.708 120.400 -0.370 0.000 2.349 82 K HA 0.122 4.421 4.320 -0.035 0.000 0.289 82 K C -0.155 176.002 176.600 -0.740 0.000 1.064 82 K CA -0.364 55.398 56.287 -0.875 0.000 0.947 82 K CB 0.497 32.702 32.500 -0.493 0.000 1.007 82 K HN -0.118 nan 8.250 nan 0.000 0.478 83 N N 2.901 120.986 118.700 -1.025 0.000 2.402 83 N HA -0.038 4.681 4.740 -0.035 0.000 0.252 83 N C 0.357 175.758 175.510 -0.182 0.000 1.118 83 N CA -0.341 52.497 53.050 -0.353 0.000 0.945 83 N CB 0.311 38.723 38.487 -0.126 0.000 1.147 83 N HN 0.667 nan 8.380 nan 0.000 0.495 84 W N 4.951 126.107 121.300 -0.239 0.000 2.341 84 W HA -0.182 4.456 4.660 -0.037 0.000 0.283 84 W C 1.325 177.744 176.519 -0.167 0.000 1.215 84 W CA 0.759 58.001 57.345 -0.171 0.000 1.211 84 W CB 0.009 29.381 29.460 -0.146 0.000 1.131 84 W HN 0.604 nan 8.180 nan 0.000 0.552 85 I N 0.231 120.668 120.570 -0.223 0.000 3.427 85 I HA 0.009 4.158 4.170 -0.035 0.000 0.288 85 I C 0.372 176.220 176.117 -0.449 0.000 1.249 85 I CA 0.848 61.833 61.300 -0.526 0.000 1.421 85 I CB -0.399 37.179 38.000 -0.702 0.000 1.086 85 I HN -0.223 nan 8.210 nan 0.000 0.448 86 D N 0.468 120.718 120.400 -0.250 0.000 2.524 86 D HA 0.076 4.695 4.640 -0.035 0.000 0.222 86 D C 1.007 177.206 176.300 -0.168 0.000 1.142 86 D CA -0.065 53.845 54.000 -0.149 0.000 0.973 86 D CB 0.580 41.408 40.800 0.047 0.000 1.025 86 D HN -0.152 nan 8.370 nan 0.000 0.519 87 K N 1.369 121.543 120.400 -0.377 0.000 2.360 87 K HA -0.105 4.194 4.320 -0.035 0.000 0.201 87 K C 1.496 177.843 176.600 -0.423 0.000 1.046 87 K CA 0.506 56.532 56.287 -0.434 0.000 0.945 87 K CB 0.098 32.204 32.500 -0.656 0.000 0.750 87 K HN 0.585 nan 8.250 nan 0.000 0.464 88 E N 0.237 120.185 120.200 -0.420 0.000 2.102 88 E HA -0.126 4.203 4.350 -0.035 0.000 0.190 88 E C 1.486 177.949 176.600 -0.229 0.000 0.971 88 E CA 0.594 56.809 56.400 -0.308 0.000 0.821 88 E CB 0.161 29.730 29.700 -0.218 0.000 0.777 88 E HN 0.114 nan 8.360 nan 0.000 0.460 89 E N -0.346 119.681 120.200 -0.288 0.000 2.230 89 E HA -0.073 4.256 4.350 -0.035 0.000 0.192 89 E C -0.312 175.818 176.600 -0.784 0.000 0.987 89 E CA 0.773 56.860 56.400 -0.522 0.000 0.841 89 E CB 0.094 29.422 29.700 -0.619 0.000 0.783 89 E HN 0.312 nan 8.360 nan 0.000 0.481 90 Y N 0.085 120.317 120.300 -0.114 0.000 2.726 90 Y HA 0.323 4.851 4.550 -0.036 0.000 0.367 90 Y C -1.839 173.993 175.900 -0.115 0.000 1.038 90 Y CA -2.160 55.883 58.100 -0.095 0.000 1.174 90 Y CB 1.197 39.608 38.460 -0.082 0.000 1.265 90 Y HN 0.092 nan 8.280 nan 0.000 0.622 91 P HA -0.139 nan 4.420 nan 0.000 0.222 91 P C 1.390 178.677 177.300 -0.022 0.000 1.153 91 P CA 1.034 64.102 63.100 -0.054 0.000 0.798 91 P CB 0.709 32.377 31.700 -0.054 0.000 0.796 92 Q N 0.476 120.280 119.800 0.006 0.000 2.049 92 Q HA -0.036 4.283 4.340 -0.035 0.000 0.198 92 Q C 2.416 178.418 176.000 0.005 0.000 0.971 92 Q CA 1.665 57.473 55.803 0.008 0.000 0.833 92 Q CB -1.130 27.622 28.738 0.024 0.000 0.896 92 Q HN 0.068 nan 8.270 nan 0.000 0.434 93 S N 0.462 116.186 115.700 0.040 0.000 2.365 93 S HA -0.247 4.202 4.470 -0.035 0.000 0.225 93 S C 1.925 176.522 174.600 -0.005 0.000 1.039 93 S CA 1.295 59.514 58.200 0.030 0.000 1.033 93 S CB -0.714 62.514 63.200 0.047 0.000 0.887 93 S HN 0.585 nan 8.310 nan 0.000 0.447 94 A N 1.542 124.337 122.820 -0.041 0.000 1.908 94 A HA -0.011 4.288 4.320 -0.035 0.000 0.218 94 A C 2.364 179.918 177.584 -0.049 0.000 1.181 94 A CA 1.945 53.928 52.037 -0.091 0.000 0.627 94 A CB -1.146 17.767 19.000 -0.144 0.000 0.818 94 A HN 0.549 nan 8.150 nan 0.000 0.445 95 A N -0.145 122.649 122.820 -0.044 0.000 1.877 95 A HA -0.080 4.219 4.320 -0.035 0.000 0.216 95 A C 2.136 179.669 177.584 -0.085 0.000 1.186 95 A CA 1.525 53.535 52.037 -0.044 0.000 0.620 95 A CB -0.607 18.371 19.000 -0.036 0.000 0.822 95 A HN 0.499 nan 8.150 nan 0.000 0.443 96 I N -0.214 120.272 120.570 -0.141 0.000 2.226 96 I HA -0.263 3.886 4.170 -0.035 0.000 0.245 96 I C 2.309 178.337 176.117 -0.149 0.000 1.100 96 I CA 1.926 63.032 61.300 -0.323 0.000 1.374 96 I CB -0.407 37.395 38.000 -0.328 0.000 1.057 96 I HN 0.448 nan 8.210 nan 0.000 0.413 97 D N 1.135 121.553 120.400 0.029 0.000 2.117 97 D HA -0.184 4.435 4.640 -0.035 0.000 0.197 97 D C 2.213 178.633 176.300 0.200 0.000 0.987 97 D CA 1.400 55.528 54.000 0.212 0.000 0.829 97 D CB -0.089 40.880 40.800 0.282 0.000 0.961 97 D HN 0.252 nan 8.370 nan 0.000 0.460 98 L N -0.308 120.974 121.223 0.099 0.000 2.083 98 L HA -0.099 4.220 4.340 -0.035 0.000 0.209 98 L C 2.744 179.655 176.870 0.068 0.000 1.083 98 L CA 1.018 55.914 54.840 0.093 0.000 0.752 98 L CB -0.398 41.693 42.059 0.053 0.000 0.899 98 L HN 0.035 nan 8.230 nan 0.000 0.433 99 R N -0.862 119.653 120.500 0.023 0.000 2.073 99 R HA -0.137 4.181 4.340 -0.035 0.000 0.234 99 R C 2.458 178.813 176.300 0.091 0.000 1.134 99 R CA 1.627 57.753 56.100 0.043 0.000 0.952 99 R CB -0.827 29.480 30.300 0.011 0.000 0.850 99 R HN 0.370 nan 8.270 nan 0.000 0.433 100 C N 0.222 119.587 119.300 0.108 0.000 2.398 100 C HA -0.114 4.325 4.460 -0.035 0.000 0.276 100 C C 2.734 177.613 174.990 -0.184 0.000 1.222 100 C CA 0.667 59.716 59.018 0.051 0.000 1.746 100 C CB -0.729 27.026 27.740 0.025 0.000 2.039 100 C HN 0.312 nan 8.230 nan 0.000 0.470 101 V N 1.613 121.510 119.914 -0.029 0.000 2.295 101 V HA -0.210 3.889 4.120 -0.035 0.000 0.246 101 V C 2.217 178.277 176.094 -0.057 0.000 1.049 101 V CA 2.160 64.467 62.300 0.013 0.000 1.024 101 V CB -0.744 31.208 31.823 0.214 0.000 0.648 101 V HN 0.516 nan 8.190 nan 0.000 0.447 102 N N -0.106 118.584 118.700 -0.018 0.000 2.149 102 N HA -0.149 4.570 4.740 -0.035 0.000 0.188 102 N C 1.752 177.188 175.510 -0.122 0.000 1.019 102 N CA 1.678 54.700 53.050 -0.046 0.000 0.857 102 N CB -0.327 38.155 38.487 -0.009 0.000 0.997 102 N HN 0.470 nan 8.380 nan 0.000 0.426 103 M N -0.449 119.064 119.600 -0.144 0.000 2.236 103 M HA -0.022 4.437 4.480 -0.035 0.000 0.266 103 M C 1.946 177.983 176.300 -0.438 0.000 1.070 103 M CA 0.692 55.849 55.300 -0.238 0.000 1.137 103 M CB 0.071 32.563 32.600 -0.180 0.000 1.378 103 M HN -0.115 nan 8.290 nan 0.000 0.426 104 V N 0.463 120.068 119.914 -0.514 0.000 2.427 104 V HA -0.193 3.906 4.120 -0.035 0.000 0.248 104 V C 2.659 178.271 176.094 -0.802 0.000 1.051 104 V CA 1.879 63.677 62.300 -0.837 0.000 1.048 104 V CB -1.222 30.049 31.823 -0.920 0.000 0.666 104 V HN 0.482 nan 8.190 nan 0.000 0.456 105 A N 0.411 122.987 122.820 -0.407 0.000 1.908 105 A HA -0.323 3.975 4.320 -0.035 0.000 0.218 105 A C 2.052 179.522 177.584 -0.190 0.000 1.181 105 A CA 2.342 54.269 52.037 -0.184 0.000 0.627 105 A CB -0.730 18.214 19.000 -0.094 0.000 0.818 105 A HN 0.613 nan 8.150 nan 0.000 0.445 106 D N -0.803 119.451 120.400 -0.244 0.000 2.097 106 D HA -0.146 4.473 4.640 -0.035 0.000 0.195 106 D C 1.735 177.820 176.300 -0.359 0.000 0.989 106 D CA 1.190 55.050 54.000 -0.233 0.000 0.827 106 D CB -0.223 40.461 40.800 -0.193 0.000 0.966 106 D HN 0.195 nan 8.370 nan 0.000 0.456 107 L N -0.265 120.680 121.223 -0.464 0.000 2.081 107 L HA -0.127 4.192 4.340 -0.035 0.000 0.212 107 L C 1.176 177.788 176.870 -0.430 0.000 1.080 107 L CA 1.358 55.881 54.840 -0.529 0.000 0.754 107 L CB -0.465 41.187 42.059 -0.678 0.000 0.893 107 L HN 0.322 nan 8.230 nan 0.000 0.433 108 W N -0.789 120.277 121.300 -0.390 0.000 3.316 108 W HA 0.228 4.867 4.660 -0.035 0.000 0.327 108 W C 0.537 176.958 176.519 -0.164 0.000 1.232 108 W CA -0.215 56.900 57.345 -0.383 0.000 1.805 108 W CB -0.917 28.355 29.460 -0.313 0.000 1.090 108 W HN 0.339 nan 8.180 nan 0.000 0.654 109 H N -1.495 117.612 119.070 0.062 0.000 2.903 109 H HA -0.128 4.407 4.556 -0.035 0.000 0.285 109 H C 0.859 176.228 175.328 0.068 0.000 1.231 109 H CA 0.787 56.843 56.048 0.013 0.000 1.135 109 H CB -1.742 27.982 29.762 -0.065 0.000 1.328 109 H HN 0.091 nan 8.280 nan 0.000 0.388 110 A N 1.198 124.093 122.820 0.125 0.000 2.483 110 A HA 0.361 4.660 4.320 -0.035 0.000 0.238 110 A C -1.523 175.999 177.584 -0.103 0.000 1.070 110 A CA -0.789 51.152 52.037 -0.161 0.000 0.770 110 A CB 0.182 18.982 19.000 -0.334 0.000 1.008 110 A HN 0.040 nan 8.150 nan 0.000 0.497 111 P HA 0.182 nan 4.420 nan 0.000 0.262 111 P C -0.041 177.218 177.300 -0.069 0.000 1.182 111 P CA 0.683 63.737 63.100 -0.077 0.000 0.761 111 P CB 0.373 32.025 31.700 -0.080 0.000 0.795 112 A N 5.863 128.659 122.820 -0.041 0.000 2.566 112 A HA 0.227 4.526 4.320 -0.035 0.000 0.245 112 A C -1.736 175.830 177.584 -0.030 0.000 1.056 112 A CA -0.628 51.389 52.037 -0.032 0.000 0.757 112 A CB -1.270 17.718 19.000 -0.020 0.000 0.979 112 A HN 0.405 nan 8.150 nan 0.000 0.508 113 P HA 0.204 nan 4.420 nan 0.000 0.271 113 P C 0.622 177.915 177.300 -0.011 0.000 1.216 113 P CA -0.422 62.668 63.100 -0.017 0.000 0.771 113 P CB 0.836 32.532 31.700 -0.008 0.000 0.864 114 K N 2.544 122.938 120.400 -0.010 0.000 2.026 114 K HA -0.212 4.087 4.320 -0.035 0.000 0.208 114 K C 1.636 178.234 176.600 -0.004 0.000 1.048 114 K CA 1.936 58.219 56.287 -0.007 0.000 0.929 114 K CB -0.128 32.367 32.500 -0.007 0.000 0.713 114 K HN 0.539 nan 8.250 nan 0.000 0.439 115 N N -1.211 117.488 118.700 -0.001 0.000 2.171 115 N HA -0.055 4.664 4.740 -0.035 0.000 0.184 115 N C 1.296 176.808 175.510 0.004 0.000 1.021 115 N CA 1.970 55.021 53.050 0.002 0.000 0.854 115 N CB -0.277 38.212 38.487 0.004 0.000 0.994 115 N HN 0.326 nan 8.380 nan 0.000 0.426 116 G N -1.782 107.021 108.800 0.006 0.000 2.672 116 G HA2 -0.145 3.794 3.960 -0.035 0.000 0.197 116 G HA3 -0.145 3.794 3.960 -0.035 0.000 0.197 116 G C -0.513 174.395 174.900 0.013 0.000 0.995 116 G CA 0.012 45.117 45.100 0.008 0.000 0.754 116 G HN 0.563 nan 8.290 nan 0.000 0.505 117 Q N 1.175 120.987 119.800 0.018 0.000 2.325 117 Q HA 0.793 5.112 4.340 -0.035 0.000 0.270 117 Q C 0.256 176.279 176.000 0.038 0.000 1.020 117 Q CA 0.342 56.164 55.803 0.032 0.000 0.785 117 Q CB 1.507 30.271 28.738 0.043 0.000 1.259 117 Q HN 0.907 nan 8.270 nan 0.000 0.452 118 A N 2.703 125.547 122.820 0.040 0.000 2.448 118 A HA 0.414 4.713 4.320 -0.035 0.000 0.239 118 A C -0.533 177.120 177.584 0.115 0.000 1.080 118 A CA -0.320 51.747 52.037 0.049 0.000 0.779 118 A CB 0.442 19.458 19.000 0.027 0.000 1.026 118 A HN 0.589 nan 8.150 nan 0.000 0.499 119 V N 1.543 121.548 119.914 0.151 0.000 2.364 119 V HA 0.679 4.778 4.120 -0.035 0.000 0.272 119 V C 0.738 177.113 176.094 0.469 0.000 1.036 119 V CA 0.654 63.108 62.300 0.256 0.000 0.880 119 V CB 0.129 32.082 31.823 0.217 0.000 0.991 119 V HN 1.478 nan 8.190 nan 0.000 0.460 120 G N 2.661 111.776 108.800 0.526 0.000 2.356 120 G HA2 0.599 4.538 3.960 -0.035 0.000 0.294 120 G HA3 0.599 4.538 3.960 -0.035 0.000 0.294 120 G C -1.142 174.106 174.900 0.579 0.000 1.423 120 G CA -0.020 45.446 45.100 0.610 0.000 0.806 120 G HN 0.720 nan 8.290 nan 0.000 0.527 121 T N -0.572 114.332 114.554 0.584 0.000 2.885 121 T HA 0.469 4.797 4.350 -0.035 0.000 0.322 121 T C -0.881 174.099 174.700 0.467 0.000 1.387 121 T CA -0.678 61.746 62.100 0.540 0.000 1.041 121 T CB 1.645 70.825 68.868 0.520 0.000 1.287 121 T HN 0.746 nan 8.240 nan 0.000 0.491 122 N N 1.459 120.378 118.700 0.365 0.000 2.482 122 N HA 0.362 5.081 4.740 -0.035 0.000 0.260 122 N C -0.159 175.104 175.510 -0.412 0.000 1.236 122 N CA 0.364 53.207 53.050 -0.346 0.000 0.938 122 N CB 0.968 39.204 38.487 -0.419 0.000 1.128 122 N HN 0.852 nan 8.380 nan 0.000 0.448 123 T N -0.262 113.929 114.554 -0.605 0.000 2.804 123 T HA 0.356 4.685 4.350 -0.035 0.000 0.290 123 T C 1.460 175.841 174.700 -0.532 0.000 1.099 123 T CA -0.827 60.977 62.100 -0.494 0.000 1.011 123 T CB 0.802 69.496 68.868 -0.290 0.000 1.291 123 T HN 0.252 nan 8.240 nan 0.000 0.523 124 I N 0.839 121.182 120.570 -0.380 0.000 2.493 124 I HA 0.233 4.382 4.170 -0.035 0.000 0.254 124 I C 1.436 177.460 176.117 -0.156 0.000 1.160 124 I CA 1.598 62.741 61.300 -0.261 0.000 1.445 124 I CB -1.138 36.760 38.000 -0.170 0.000 1.086 124 I HN 1.027 nan 8.210 nan 0.000 0.433 125 G N -1.645 107.049 108.800 -0.178 0.000 2.428 125 G HA2 0.177 4.116 3.960 -0.035 0.000 0.304 125 G HA3 0.177 4.116 3.960 -0.035 0.000 0.304 125 G C 0.217 175.030 174.900 -0.146 0.000 1.303 125 G CA 0.111 45.125 45.100 -0.143 0.000 0.825 125 G HN -0.151 nan 8.290 nan 0.000 0.484 126 S N -0.494 115.150 115.700 -0.093 0.000 2.419 126 S HA -0.085 4.363 4.470 -0.035 0.000 0.233 126 S C 2.549 177.068 174.600 -0.135 0.000 1.016 126 S CA 1.829 59.986 58.200 -0.071 0.000 0.974 126 S CB -0.217 62.967 63.200 -0.027 0.000 0.786 126 S HN 0.672 nan 8.310 nan 0.000 0.492 127 S N 1.302 116.935 115.700 -0.112 0.000 2.351 127 S HA -0.212 4.237 4.470 -0.035 0.000 0.220 127 S C 1.961 176.464 174.600 -0.162 0.000 1.035 127 S CA 1.822 59.937 58.200 -0.141 0.000 1.031 127 S CB -0.407 62.759 63.200 -0.057 0.000 0.928 127 S HN 0.683 nan 8.310 nan 0.000 0.433 128 E N 0.338 120.468 120.200 -0.117 0.000 2.051 128 E HA -0.110 4.219 4.350 -0.035 0.000 0.192 128 E C 2.169 178.662 176.600 -0.178 0.000 0.991 128 E CA 1.035 57.363 56.400 -0.119 0.000 0.799 128 E CB -0.486 29.147 29.700 -0.112 0.000 0.748 128 E HN 0.552 nan 8.360 nan 0.000 0.449 129 A N 0.752 123.475 122.820 -0.163 0.000 1.927 129 A HA -0.267 4.032 4.320 -0.035 0.000 0.220 129 A C 2.525 179.975 177.584 -0.224 0.000 1.185 129 A CA 1.747 53.704 52.037 -0.132 0.000 0.639 129 A CB -1.174 17.802 19.000 -0.040 0.000 0.820 129 A HN 0.570 nan 8.150 nan 0.000 0.451 130 C N -0.732 118.351 119.300 -0.361 0.000 2.432 130 C HA -0.146 4.293 4.460 -0.035 0.000 0.277 130 C C 2.943 177.434 174.990 -0.831 0.000 1.249 130 C CA 1.415 59.975 59.018 -0.763 0.000 1.725 130 C CB -1.059 25.955 27.740 -1.209 0.000 2.028 130 C HN 0.625 nan 8.230 nan 0.000 0.477 131 M N 0.632 119.901 119.600 -0.552 0.000 2.149 131 M HA -0.112 4.347 4.480 -0.035 0.000 0.261 131 M C 2.015 178.030 176.300 -0.475 0.000 1.064 131 M CA 1.698 56.721 55.300 -0.462 0.000 1.102 131 M CB -1.594 30.904 32.600 -0.170 0.000 1.369 131 M HN 0.395 nan 8.290 nan 0.000 0.408 132 L N -0.474 120.534 121.223 -0.358 0.000 2.056 132 L HA -0.080 4.238 4.340 -0.035 0.000 0.207 132 L C 2.778 179.712 176.870 0.107 0.000 1.078 132 L CA 1.298 55.959 54.840 -0.298 0.000 0.749 132 L CB -1.399 40.438 42.059 -0.370 0.000 0.901 132 L HN 0.383 nan 8.230 nan 0.000 0.433 133 G N -0.283 108.479 108.800 -0.063 0.000 2.422 133 G HA2 -0.167 3.771 3.960 -0.035 0.000 0.218 133 G HA3 -0.167 3.771 3.960 -0.035 0.000 0.218 133 G C 1.574 176.428 174.900 -0.076 0.000 1.146 133 G CA 0.735 45.827 45.100 -0.013 0.000 0.769 133 G HN 0.482 nan 8.290 nan 0.000 0.547 134 G N 0.350 108.876 108.800 -0.457 0.000 2.403 134 G HA2 -0.091 3.848 3.960 -0.035 0.000 0.216 134 G HA3 -0.091 3.848 3.960 -0.035 0.000 0.216 134 G C 1.854 176.658 174.900 -0.159 0.000 1.154 134 G CA 0.700 45.343 45.100 -0.763 0.000 0.784 134 G HN 0.370 nan 8.290 nan 0.000 0.538 135 M N 0.793 120.361 119.600 -0.054 0.000 2.086 135 M HA -0.049 4.410 4.480 -0.035 0.000 0.261 135 M C 3.085 179.624 176.300 0.398 0.000 1.067 135 M CA 1.528 56.964 55.300 0.227 0.000 1.116 135 M CB -0.283 32.352 32.600 0.058 0.000 1.348 135 M HN 0.331 nan 8.290 nan 0.000 0.407 136 A N 0.028 123.067 122.820 0.365 0.000 1.908 136 A HA -0.218 4.081 4.320 -0.035 0.000 0.218 136 A C 2.125 179.954 177.584 0.408 0.000 1.181 136 A CA 1.712 53.963 52.037 0.356 0.000 0.627 136 A CB -0.685 18.592 19.000 0.463 0.000 0.818 136 A HN 0.478 nan 8.150 nan 0.000 0.445 137 M N -1.010 118.812 119.600 0.370 0.000 2.080 137 M HA -0.221 4.238 4.480 -0.035 0.000 0.260 137 M C 2.351 178.893 176.300 0.403 0.000 1.068 137 M CA 2.303 57.800 55.300 0.329 0.000 1.109 137 M CB -0.283 32.443 32.600 0.210 0.000 1.342 137 M HN 0.522 nan 8.290 nan 0.000 0.405 138 K N -0.314 120.367 120.400 0.469 0.000 2.026 138 K HA -0.208 4.091 4.320 -0.035 0.000 0.208 138 K C 1.955 178.885 176.600 0.550 0.000 1.048 138 K CA 1.495 58.093 56.287 0.518 0.000 0.929 138 K CB -0.201 32.636 32.500 0.561 0.000 0.713 138 K HN 0.465 nan 8.250 nan 0.000 0.439 139 W N 1.155 122.621 121.300 0.278 0.000 2.358 139 W HA -0.147 4.493 4.660 -0.034 0.000 0.303 139 W C 2.149 178.777 176.519 0.181 0.000 1.208 139 W CA 0.939 58.404 57.345 0.200 0.000 1.274 139 W CB -0.087 29.442 29.460 0.116 0.000 1.138 139 W HN 0.211 nan 8.180 nan 0.000 0.515 140 R N -0.984 119.761 120.500 0.409 0.000 2.075 140 R HA -0.203 4.116 4.340 -0.035 0.000 0.232 140 R C 1.986 178.443 176.300 0.261 0.000 1.126 140 R CA 1.934 58.205 56.100 0.284 0.000 0.963 140 R CB -1.122 29.339 30.300 0.268 0.000 0.858 140 R HN 0.214 nan 8.270 nan 0.000 0.435 141 W N 1.929 123.308 121.300 0.133 0.000 2.354 141 W HA -0.155 4.484 4.660 -0.035 0.000 0.315 141 W C 1.989 178.539 176.519 0.052 0.000 1.206 141 W CA 1.199 58.600 57.345 0.092 0.000 1.290 141 W CB -0.146 29.375 29.460 0.102 0.000 1.152 141 W HN -0.146 nan 8.180 nan 0.000 0.489 142 R N 0.490 120.975 120.500 -0.025 0.000 2.096 142 R HA -0.219 4.100 4.340 -0.035 0.000 0.240 142 R C 2.186 178.300 176.300 -0.311 0.000 1.139 142 R CA 2.258 58.138 56.100 -0.367 0.000 0.952 142 R CB -0.666 29.518 30.300 -0.194 0.000 0.854 142 R HN 0.262 nan 8.270 nan 0.000 0.436 143 K N -0.033 120.291 120.400 -0.128 0.000 2.057 143 K HA -0.121 4.178 4.320 -0.035 0.000 0.207 143 K C 2.240 178.769 176.600 -0.118 0.000 1.049 143 K CA 0.872 57.107 56.287 -0.087 0.000 0.931 143 K CB -0.114 32.389 32.500 0.006 0.000 0.714 143 K HN 0.031 nan 8.250 nan 0.000 0.440 144 R N 0.533 120.956 120.500 -0.128 0.000 2.115 144 R HA -0.067 4.252 4.340 -0.035 0.000 0.230 144 R C 1.928 178.102 176.300 -0.209 0.000 1.111 144 R CA 1.217 57.242 56.100 -0.125 0.000 0.976 144 R CB 0.022 30.286 30.300 -0.061 0.000 0.870 144 R HN 0.187 nan 8.270 nan 0.000 0.445 145 M N 0.223 119.591 119.600 -0.387 0.000 2.156 145 M HA -0.057 4.402 4.480 -0.035 0.000 0.264 145 M C 1.844 177.992 176.300 -0.253 0.000 1.067 145 M CA 1.395 56.462 55.300 -0.389 0.000 1.131 145 M CB -0.782 31.402 32.600 -0.693 0.000 1.368 145 M HN 0.093 nan 8.290 nan 0.000 0.416 146 E N 0.960 121.014 120.200 -0.244 0.000 2.023 146 E HA -0.154 4.175 4.350 -0.035 0.000 0.196 146 E C 2.006 178.540 176.600 -0.109 0.000 1.003 146 E CA 1.609 57.914 56.400 -0.158 0.000 0.809 146 E CB -0.261 29.355 29.700 -0.141 0.000 0.755 146 E HN 0.510 nan 8.360 nan 0.000 0.449 147 A N 0.664 123.426 122.820 -0.097 0.000 2.194 147 A HA -0.108 4.190 4.320 -0.035 0.000 0.220 147 A C 2.079 179.626 177.584 -0.062 0.000 1.162 147 A CA 1.620 53.618 52.037 -0.066 0.000 0.674 147 A CB -0.415 18.553 19.000 -0.053 0.000 0.789 147 A HN 0.288 nan 8.150 nan 0.000 0.470 148 A N -2.555 120.218 122.820 -0.078 0.000 2.348 148 A HA 0.459 4.758 4.320 -0.035 0.000 0.224 148 A C 1.748 179.297 177.584 -0.059 0.000 1.227 148 A CA 1.027 53.026 52.037 -0.063 0.000 0.885 148 A CB -0.457 18.503 19.000 -0.068 0.000 0.933 148 A HN 1.798 nan 8.150 nan 0.000 0.506 149 G N -0.205 108.554 108.800 -0.069 0.000 2.179 149 G HA2 -0.249 3.690 3.960 -0.035 0.000 0.260 149 G HA3 -0.249 3.690 3.960 -0.035 0.000 0.260 149 G C 0.239 175.102 174.900 -0.062 0.000 0.977 149 G CA 0.547 45.612 45.100 -0.058 0.000 0.641 149 G HN 0.540 nan 8.290 nan 0.000 0.533 150 K N 0.696 121.045 120.400 -0.085 0.000 2.098 150 K HA 0.475 4.774 4.320 -0.035 0.000 0.257 150 K C -2.320 174.226 176.600 -0.090 0.000 0.999 150 K CA -1.652 54.591 56.287 -0.074 0.000 0.924 150 K CB 0.685 33.145 32.500 -0.067 0.000 1.028 150 K HN 0.025 nan 8.250 nan 0.000 0.466 151 P HA 0.018 nan 4.420 nan 0.000 0.269 151 P C 0.117 177.400 177.300 -0.030 0.000 1.215 151 P CA -0.042 63.047 63.100 -0.020 0.000 0.780 151 P CB 0.431 32.150 31.700 0.031 0.000 0.898 152 T N -3.849 110.700 114.554 -0.009 0.000 3.252 152 T HA 0.080 4.409 4.350 -0.035 0.000 0.286 152 T C 0.526 175.403 174.700 0.295 0.000 1.013 152 T CA -0.292 61.840 62.100 0.054 0.000 0.914 152 T CB -0.498 68.261 68.868 -0.182 0.000 1.131 152 T HN 0.411 nan 8.240 nan 0.000 0.529 153 D N 0.979 121.501 120.400 0.204 0.000 2.350 153 D HA 0.040 4.659 4.640 -0.035 0.000 0.213 153 D C 0.656 177.043 176.300 0.146 0.000 1.031 153 D CA -0.149 53.940 54.000 0.148 0.000 0.861 153 D CB 0.268 41.119 40.800 0.086 0.000 0.926 153 D HN 0.321 nan 8.370 nan 0.000 0.520 154 K N 1.655 122.168 120.400 0.189 0.000 3.206 154 K HA 0.247 4.546 4.320 -0.035 0.000 0.180 154 K C -2.668 173.951 176.600 0.031 0.000 1.088 154 K CA -1.385 54.963 56.287 0.102 0.000 0.872 154 K CB 1.860 34.412 32.500 0.087 0.000 0.976 154 K HN 0.107 nan 8.250 nan 0.000 0.564 155 P HA 0.012 nan 4.420 nan 0.000 0.271 155 P C -1.124 175.996 177.300 -0.299 0.000 1.216 155 P CA -0.180 62.605 63.100 -0.525 0.000 0.776 155 P CB 0.734 32.055 31.700 -0.631 0.000 0.881 156 N N 1.808 120.308 118.700 -0.334 0.000 2.380 156 N HA 0.549 5.268 4.740 -0.035 0.000 0.290 156 N C -1.327 174.074 175.510 -0.180 0.000 1.236 156 N CA -1.020 51.921 53.050 -0.183 0.000 0.780 156 N CB 1.292 39.712 38.487 -0.111 0.000 1.438 156 N HN 0.217 nan 8.380 nan 0.000 0.491 157 L N 1.693 122.860 121.223 -0.094 0.000 2.376 157 L HA 0.556 4.875 4.340 -0.035 0.000 0.275 157 L C -1.362 175.443 176.870 -0.108 0.000 0.987 157 L CA -0.865 53.924 54.840 -0.084 0.000 0.828 157 L CB 1.544 43.614 42.059 0.019 0.000 1.249 157 L HN 0.526 nan 8.230 nan 0.000 0.409 158 V N 4.967 124.801 119.914 -0.133 0.000 2.465 158 V HA 0.516 4.615 4.120 -0.035 0.000 0.279 158 V C 0.370 176.367 176.094 -0.162 0.000 1.045 158 V CA -0.270 61.951 62.300 -0.132 0.000 0.938 158 V CB 1.216 32.961 31.823 -0.131 0.000 0.986 158 V HN 0.987 nan 8.190 nan 0.000 0.467 159 C N 2.627 121.843 119.300 -0.141 0.000 3.320 159 C HA 0.963 5.401 4.460 -0.035 0.000 0.335 159 C C 0.529 175.475 174.990 -0.073 0.000 1.430 159 C CA -0.084 58.839 59.018 -0.158 0.000 1.271 159 C CB 1.164 28.754 27.740 -0.250 0.000 1.609 159 C HN 0.954 nan 8.230 nan 0.000 0.457 160 G N -0.322 108.458 108.800 -0.033 0.000 2.945 160 G HA2 0.739 4.678 3.960 -0.035 0.000 0.156 160 G HA3 0.739 4.678 3.960 -0.035 0.000 0.156 160 G C -2.606 172.348 174.900 0.090 0.000 1.375 160 G CA -0.776 44.352 45.100 0.048 0.000 1.039 160 G HN 0.732 nan 8.290 nan 0.000 0.586 161 P HA 0.196 nan 4.420 nan 0.000 0.237 161 P C 0.431 177.980 177.300 0.415 0.000 1.788 161 P CA -0.318 62.941 63.100 0.264 0.000 1.061 161 P CB -0.163 31.722 31.700 0.308 0.000 1.967 162 V N -0.570 119.534 119.914 0.318 0.000 3.185 162 V HA 0.187 4.285 4.120 -0.035 0.000 0.305 162 V C 0.778 177.178 176.094 0.510 0.000 1.090 162 V CA -0.686 61.823 62.300 0.348 0.000 1.107 162 V CB 0.301 32.273 31.823 0.250 0.000 1.061 162 V HN 0.230 nan 8.190 nan 0.000 0.480 163 Q N 0.868 120.908 119.800 0.399 0.000 2.454 163 Q HA 0.173 4.492 4.340 -0.035 0.000 0.247 163 Q C 1.025 177.264 176.000 0.397 0.000 1.028 163 Q CA 0.175 56.149 55.803 0.286 0.000 0.910 163 Q CB 1.021 29.822 28.738 0.106 0.000 1.276 163 Q HN 0.940 nan 8.270 nan 0.000 0.489 164 I N 2.243 122.995 120.570 0.304 0.000 2.530 164 I HA -0.320 3.829 4.170 -0.035 0.000 0.257 164 I C 2.259 178.474 176.117 0.164 0.000 1.179 164 I CA 1.270 62.709 61.300 0.233 0.000 1.440 164 I CB -0.037 37.940 38.000 -0.038 0.000 1.087 164 I HN 0.860 nan 8.210 nan 0.000 0.440 165 C N -0.548 118.772 119.300 0.033 0.000 2.410 165 C HA -0.173 4.266 4.460 -0.035 0.000 0.281 165 C C 2.289 177.184 174.990 -0.158 0.000 1.318 165 C CA 0.063 59.003 59.018 -0.130 0.000 1.776 165 C CB -2.009 25.553 27.740 -0.297 0.000 1.942 165 C HN 0.693 nan 8.230 nan 0.000 0.508 166 W N 0.017 121.393 121.300 0.126 0.000 2.476 166 W HA 0.079 4.719 4.660 -0.035 0.000 0.281 166 W C 2.914 179.488 176.519 0.093 0.000 1.230 166 W CA 1.050 58.459 57.345 0.106 0.000 1.287 166 W CB -0.615 28.856 29.460 0.019 0.000 1.108 166 W HN 0.466 nan 8.180 nan 0.000 0.567 167 H N 0.355 119.572 119.070 0.245 0.000 2.389 167 H HA -0.058 4.476 4.556 -0.035 0.000 0.299 167 H C 1.841 177.152 175.328 -0.029 0.000 1.081 167 H CA 1.295 57.410 56.048 0.113 0.000 1.345 167 H CB -0.039 29.764 29.762 0.068 0.000 1.393 167 H HN 0.238 nan 8.280 nan 0.000 0.520 168 K N 0.364 120.781 120.400 0.029 0.000 2.025 168 K HA -0.124 4.174 4.320 -0.035 0.000 0.207 168 K C 2.087 178.523 176.600 -0.274 0.000 1.049 168 K CA 0.936 57.000 56.287 -0.372 0.000 0.933 168 K CB -0.267 32.075 32.500 -0.262 0.000 0.714 168 K HN 0.070 nan 8.250 nan 0.000 0.438 169 F N 1.967 121.918 119.950 0.001 0.000 2.091 169 F HA -0.306 4.199 4.527 -0.035 0.000 0.299 169 F C 2.145 178.142 175.800 0.329 0.000 1.103 169 F CA 1.726 59.884 58.000 0.264 0.000 1.228 169 F CB -0.478 38.593 39.000 0.119 0.000 0.984 169 F HN -0.004 nan 8.300 nan 0.000 0.477 170 A N 0.214 123.085 122.820 0.085 0.000 1.855 170 A HA -0.174 4.125 4.320 -0.035 0.000 0.215 170 A C 2.257 179.802 177.584 -0.065 0.000 1.191 170 A CA 1.732 53.755 52.037 -0.023 0.000 0.613 170 A CB -0.891 18.160 19.000 0.085 0.000 0.829 170 A HN 0.432 nan 8.150 nan 0.000 0.442 171 R N -1.324 119.139 120.500 -0.062 0.000 2.094 171 R HA -0.190 4.129 4.340 -0.035 0.000 0.239 171 R C 1.881 178.198 176.300 0.028 0.000 1.137 171 R CA 2.201 58.272 56.100 -0.050 0.000 0.943 171 R CB -0.668 29.564 30.300 -0.113 0.000 0.850 171 R HN 0.568 nan 8.270 nan 0.000 0.433 172 Y N -1.809 118.454 120.300 -0.061 0.000 2.373 172 Y HA -0.101 4.427 4.550 -0.036 0.000 0.293 172 Y C 1.357 176.980 175.900 -0.462 0.000 1.129 172 Y CA 0.080 58.005 58.100 -0.291 0.000 1.226 172 Y CB -0.232 37.967 38.460 -0.435 0.000 1.000 172 Y HN 0.228 nan 8.280 nan 0.000 0.549 173 W N 0.341 121.568 121.300 -0.123 0.000 2.991 173 W HA 0.177 4.816 4.660 -0.036 0.000 0.391 173 W C -0.343 176.084 176.519 -0.155 0.000 1.054 173 W CA -0.065 57.174 57.345 -0.177 0.000 1.856 173 W CB 0.157 29.356 29.460 -0.435 0.000 1.132 173 W HN 0.058 nan 8.180 nan 0.000 0.601 174 D N 0.761 121.173 120.400 0.020 0.000 2.699 174 D HA -0.141 4.478 4.640 -0.035 0.000 0.239 174 D C -0.467 175.840 176.300 0.012 0.000 1.136 174 D CA 0.782 54.795 54.000 0.021 0.000 0.668 174 D CB -1.511 39.313 40.800 0.039 0.000 1.060 174 D HN -0.137 nan 8.370 nan 0.000 0.429 175 V N 0.440 120.338 119.914 -0.026 0.000 2.555 175 V HA 0.246 4.345 4.120 -0.035 0.000 0.302 175 V C 0.658 176.744 176.094 -0.013 0.000 1.038 175 V CA -0.871 61.413 62.300 -0.026 0.000 0.887 175 V CB 2.269 34.088 31.823 -0.007 0.000 0.991 175 V HN 0.111 nan 8.190 nan 0.000 0.434 176 E N 3.186 123.372 120.200 -0.025 0.000 2.257 176 E HA 0.219 4.548 4.350 -0.035 0.000 0.278 176 E C -1.005 175.585 176.600 -0.017 0.000 1.049 176 E CA -0.630 55.760 56.400 -0.016 0.000 0.876 176 E CB 1.100 30.787 29.700 -0.021 0.000 1.035 176 E HN 0.541 nan 8.360 nan 0.000 0.419 177 L N 6.032 127.251 121.223 -0.007 0.000 2.268 177 L HA 0.222 4.541 4.340 -0.035 0.000 0.289 177 L C -0.205 176.643 176.870 -0.037 0.000 1.064 177 L CA 0.109 54.934 54.840 -0.025 0.000 0.824 177 L CB 0.390 42.420 42.059 -0.048 0.000 1.202 177 L HN 0.484 nan 8.230 nan 0.000 0.433 178 R N 4.324 124.794 120.500 -0.050 0.000 3.171 178 R HA 0.154 4.473 4.340 -0.035 0.000 0.241 178 R C -0.355 175.913 176.300 -0.054 0.000 1.421 178 R CA -0.166 55.907 56.100 -0.045 0.000 1.444 178 R CB 0.134 30.403 30.300 -0.051 0.000 1.247 178 R HN 0.610 nan 8.270 nan 0.000 0.636 179 E N 2.748 122.920 120.200 -0.046 0.000 2.217 179 E HA 0.032 4.361 4.350 -0.035 0.000 0.279 179 E C -0.455 176.135 176.600 -0.017 0.000 1.068 179 E CA -0.699 55.678 56.400 -0.038 0.000 0.882 179 E CB 0.541 30.227 29.700 -0.023 0.000 1.039 179 E HN 0.210 nan 8.360 nan 0.000 0.418 180 I N 8.437 128.996 120.570 -0.018 0.000 2.587 180 I HA 0.051 4.200 4.170 -0.035 0.000 0.284 180 I C -1.838 174.276 176.117 -0.004 0.000 1.134 180 I CA -1.918 59.376 61.300 -0.010 0.000 1.410 180 I CB 0.266 38.262 38.000 -0.006 0.000 1.392 180 I HN 0.491 nan 8.210 nan 0.000 0.545 181 P HA 0.134 nan 4.420 nan 0.000 0.275 181 P C -0.504 176.769 177.300 -0.044 0.000 1.228 181 P CA -0.473 62.614 63.100 -0.021 0.000 0.786 181 P CB 0.562 32.250 31.700 -0.021 0.000 0.927 182 M N 2.880 122.440 119.600 -0.068 0.000 2.238 182 M HA 0.137 4.596 4.480 -0.035 0.000 0.350 182 M C 0.958 177.195 176.300 -0.106 0.000 1.321 182 M CA 0.951 56.177 55.300 -0.123 0.000 1.097 182 M CB 0.162 32.673 32.600 -0.149 0.000 1.713 182 M HN 0.230 nan 8.290 nan 0.000 0.455 183 R N 2.969 123.397 120.500 -0.120 0.000 2.795 183 R HA 0.518 4.837 4.340 -0.035 0.000 0.275 183 R C -2.646 173.595 176.300 -0.098 0.000 0.981 183 R CA -2.042 54.006 56.100 -0.087 0.000 0.917 183 R CB 1.490 31.755 30.300 -0.058 0.000 1.202 183 R HN 0.292 nan 8.270 nan 0.000 0.469 184 P HA -0.040 nan 4.420 nan 0.000 0.261 184 P C 0.552 177.824 177.300 -0.047 0.000 1.183 184 P CA 1.146 64.211 63.100 -0.059 0.000 0.761 184 P CB 0.468 32.144 31.700 -0.040 0.000 0.785 185 G N 2.695 111.470 108.800 -0.042 0.000 2.184 185 G HA2 -0.261 3.678 3.960 -0.035 0.000 0.264 185 G HA3 -0.261 3.678 3.960 -0.035 0.000 0.264 185 G C -0.094 174.795 174.900 -0.019 0.000 0.975 185 G CA 0.485 45.575 45.100 -0.017 0.000 0.642 185 G HN 0.728 nan 8.290 nan 0.000 0.536 186 Q N -1.013 118.747 119.800 -0.066 0.000 3.660 186 Q HA 0.614 4.933 4.340 -0.035 0.000 0.194 186 Q C 0.557 176.439 176.000 -0.197 0.000 0.872 186 Q CA -0.786 54.974 55.803 -0.071 0.000 0.756 186 Q CB -0.002 28.730 28.738 -0.010 0.000 1.443 186 Q HN 0.214 nan 8.270 nan 0.000 0.460 187 L N 0.769 121.708 121.223 -0.474 0.000 2.492 187 L HA 0.250 4.569 4.340 -0.035 0.000 0.223 187 L C -0.376 175.948 176.870 -0.911 0.000 1.132 187 L CA 0.743 55.050 54.840 -0.889 0.000 0.850 187 L CB 0.035 41.233 42.059 -1.436 0.000 0.966 187 L HN 0.420 nan 8.230 nan 0.000 0.454 188 F N -1.909 118.069 119.950 0.048 0.000 2.640 188 F HA 0.365 4.871 4.527 -0.035 0.000 0.324 188 F C 0.287 176.108 175.800 0.035 0.000 1.077 188 F CA -1.377 56.652 58.000 0.049 0.000 0.965 188 F CB 1.104 40.139 39.000 0.059 0.000 1.351 188 F HN -0.324 nan 8.300 nan 0.000 0.487 189 M N 3.724 123.456 119.600 0.219 0.000 2.364 189 M HA 0.127 4.586 4.480 -0.035 0.000 0.342 189 M C -0.787 175.588 176.300 0.125 0.000 1.601 189 M CA 0.053 55.421 55.300 0.114 0.000 1.156 189 M CB -0.319 32.316 32.600 0.058 0.000 1.912 189 M HN 0.658 nan 8.290 nan 0.000 0.460 190 D N 5.732 126.190 120.400 0.097 0.000 2.268 190 D HA 0.367 4.986 4.640 -0.035 0.000 0.249 190 D C -2.533 173.796 176.300 0.048 0.000 1.008 190 D CA -1.810 52.246 54.000 0.092 0.000 0.939 190 D CB 0.721 41.573 40.800 0.087 0.000 1.170 190 D HN 0.273 nan 8.370 nan 0.000 0.468 191 P HA -0.172 nan 4.420 nan 0.000 0.216 191 P C 1.410 178.706 177.300 -0.007 0.000 1.150 191 P CA 1.551 64.660 63.100 0.014 0.000 0.843 191 P CB 0.238 31.955 31.700 0.028 0.000 0.787 192 K N -0.085 120.320 120.400 0.009 0.000 2.001 192 K HA -0.104 4.195 4.320 -0.035 0.000 0.208 192 K C 2.186 178.778 176.600 -0.013 0.000 1.048 192 K CA 1.270 57.558 56.287 0.003 0.000 0.932 192 K CB -0.132 32.378 32.500 0.016 0.000 0.715 192 K HN -0.078 nan 8.250 nan 0.000 0.437 193 R N 0.295 120.791 120.500 -0.007 0.000 2.115 193 R HA -0.047 4.272 4.340 -0.035 0.000 0.230 193 R C 2.371 178.646 176.300 -0.042 0.000 1.111 193 R CA 1.365 57.455 56.100 -0.016 0.000 0.976 193 R CB -0.189 30.109 30.300 -0.004 0.000 0.870 193 R HN 0.330 nan 8.270 nan 0.000 0.445 194 M N 0.498 120.068 119.600 -0.051 0.000 2.065 194 M HA -0.202 4.257 4.480 -0.035 0.000 0.259 194 M C 1.662 177.863 176.300 -0.165 0.000 1.069 194 M CA 1.791 57.035 55.300 -0.093 0.000 1.110 194 M CB 0.009 32.559 32.600 -0.082 0.000 1.328 194 M HN 0.082 nan 8.290 nan 0.000 0.405 195 I N 0.797 121.259 120.570 -0.179 0.000 2.226 195 I HA -0.265 3.884 4.170 -0.035 0.000 0.245 195 I C 2.092 178.093 176.117 -0.193 0.000 1.100 195 I CA 1.634 62.758 61.300 -0.293 0.000 1.374 195 I CB -1.589 36.299 38.000 -0.187 0.000 1.057 195 I HN 0.427 nan 8.210 nan 0.000 0.413 196 E N 0.644 120.794 120.200 -0.084 0.000 2.209 196 E HA -0.174 4.155 4.350 -0.035 0.000 0.196 196 E C 1.939 178.513 176.600 -0.044 0.000 0.993 196 E CA 1.295 57.675 56.400 -0.034 0.000 0.819 196 E CB -0.071 29.622 29.700 -0.013 0.000 0.745 196 E HN 0.496 nan 8.360 nan 0.000 0.477 197 A N -0.152 122.619 122.820 -0.082 0.000 2.308 197 A HA 0.097 4.396 4.320 -0.035 0.000 0.217 197 A C 0.653 178.183 177.584 -0.090 0.000 1.216 197 A CA -0.251 51.745 52.037 -0.069 0.000 0.864 197 A CB 0.184 19.145 19.000 -0.066 0.000 0.902 197 A HN 0.171 nan 8.150 nan 0.000 0.499 198 C N 1.490 120.688 119.300 -0.170 0.000 2.466 198 C HA 0.641 5.080 4.460 -0.035 0.000 0.379 198 C C -0.028 174.989 174.990 0.045 0.000 1.251 198 C CA -0.173 58.725 59.018 -0.201 0.000 2.263 198 C CB 0.540 27.902 27.740 -0.630 0.000 2.511 198 C HN 0.777 nan 8.230 nan 0.000 0.573 199 D N -0.487 120.003 120.400 0.151 0.000 2.779 199 D HA 0.129 4.748 4.640 -0.035 0.000 0.331 199 D C 0.280 176.734 176.300 0.258 0.000 1.331 199 D CA -0.659 53.496 54.000 0.258 0.000 0.866 199 D CB 0.108 41.004 40.800 0.160 0.000 1.409 199 D HN 0.599 nan 8.370 nan 0.000 0.486 200 E N -0.599 119.743 120.200 0.237 0.000 2.401 200 E HA -0.150 4.179 4.350 -0.035 0.000 0.199 200 E C 0.478 177.320 176.600 0.404 0.000 1.023 200 E CA 0.820 57.380 56.400 0.267 0.000 0.859 200 E CB -0.407 29.403 29.700 0.183 0.000 0.780 200 E HN 0.271 nan 8.360 nan 0.000 0.523 201 N N 0.617 119.489 118.700 0.287 0.000 2.299 201 N HA 0.003 4.722 4.740 -0.035 0.000 0.187 201 N C -0.284 175.091 175.510 -0.225 0.000 1.099 201 N CA 0.390 53.588 53.050 0.245 0.000 0.867 201 N CB 0.541 39.115 38.487 0.144 0.000 0.974 201 N HN 0.062 nan 8.380 nan 0.000 0.477 202 T N 2.447 116.940 114.554 -0.102 0.000 2.784 202 T HA 0.083 4.411 4.350 -0.035 0.000 0.291 202 T C 1.952 176.443 174.700 -0.348 0.000 0.942 202 T CA -0.146 61.834 62.100 -0.201 0.000 1.161 202 T CB 0.395 69.228 68.868 -0.059 0.000 0.885 202 T HN 0.239 nan 8.240 nan 0.000 0.534 203 I N 0.897 121.162 120.570 -0.508 0.000 2.761 203 I HA 0.387 4.535 4.170 -0.035 0.000 0.261 203 I C 0.991 177.079 176.117 -0.049 0.000 1.198 203 I CA 0.195 61.255 61.300 -0.401 0.000 1.482 203 I CB -0.077 37.740 38.000 -0.305 0.000 1.100 203 I HN 0.675 nan 8.210 nan 0.000 0.445 204 G N 0.157 108.913 108.800 -0.073 0.000 2.313 204 G HA2 0.428 4.367 3.960 -0.035 0.000 0.296 204 G HA3 0.428 4.367 3.960 -0.035 0.000 0.296 204 G C -1.737 173.106 174.900 -0.096 0.000 1.356 204 G CA -0.397 44.683 45.100 -0.034 0.000 0.833 204 G HN -0.058 nan 8.290 nan 0.000 0.552 205 V N -0.291 119.563 119.914 -0.101 0.000 2.628 205 V HA 0.656 4.754 4.120 -0.035 0.000 0.306 205 V C -0.204 175.779 176.094 -0.185 0.000 1.045 205 V CA -0.717 61.495 62.300 -0.147 0.000 0.905 205 V CB 1.808 33.556 31.823 -0.124 0.000 0.997 205 V HN 0.719 nan 8.190 nan 0.000 0.436 206 V N 6.472 126.217 119.914 -0.281 0.000 2.284 206 V HA 0.338 4.437 4.120 -0.035 0.000 0.274 206 V C -2.431 173.509 176.094 -0.257 0.000 1.023 206 V CA -1.721 60.358 62.300 -0.368 0.000 0.808 206 V CB 1.345 32.657 31.823 -0.851 0.000 1.035 206 V HN 0.747 nan 8.190 nan 0.000 0.445 207 P HA 0.267 nan 4.420 nan 0.000 0.275 207 P C -0.177 177.079 177.300 -0.073 0.000 1.228 207 P CA -0.025 63.020 63.100 -0.092 0.000 0.786 207 P CB 0.542 32.202 31.700 -0.065 0.000 0.927 208 T N 3.275 117.815 114.554 -0.023 0.000 2.781 208 T HA 0.262 4.591 4.350 -0.035 0.000 0.305 208 T C -0.354 174.364 174.700 0.030 0.000 1.001 208 T CA -0.004 62.109 62.100 0.021 0.000 0.950 208 T CB -0.508 68.392 68.868 0.055 0.000 0.955 208 T HN 0.154 nan 8.240 nan 0.000 0.471 209 F N 3.708 123.544 119.950 -0.190 0.000 2.626 209 F HA 0.507 5.013 4.527 -0.036 0.000 0.353 209 F C 1.010 176.765 175.800 -0.075 0.000 1.230 209 F CA -0.732 57.093 58.000 -0.291 0.000 1.298 209 F CB -0.500 38.114 39.000 -0.644 0.000 1.670 209 F HN 0.819 nan 8.300 nan 0.000 0.633 210 G N 2.862 111.606 108.800 -0.093 0.000 2.551 210 G HA2 -0.021 3.918 3.960 -0.035 0.000 0.604 210 G HA3 -0.021 3.918 3.960 -0.035 0.000 0.604 210 G C -1.224 173.652 174.900 -0.039 0.000 1.116 210 G CA -0.837 44.190 45.100 -0.121 0.000 1.285 210 G HN 0.341 nan 8.290 nan 0.000 0.586 211 V N 2.639 122.525 119.914 -0.046 0.000 2.521 211 V HA 0.200 4.299 4.120 -0.035 0.000 0.286 211 V C 2.110 178.219 176.094 0.027 0.000 1.034 211 V CA 1.002 63.328 62.300 0.043 0.000 1.045 211 V CB 0.854 32.782 31.823 0.175 0.000 0.974 211 V HN 0.827 nan 8.190 nan 0.000 0.480 212 T N 4.289 118.750 114.554 -0.156 0.000 2.624 212 T HA -0.243 4.086 4.350 -0.035 0.000 0.268 212 T C 1.466 176.059 174.700 -0.179 0.000 1.041 212 T CA 2.400 64.328 62.100 -0.285 0.000 1.159 212 T CB -0.407 67.981 68.868 -0.800 0.000 0.863 212 T HN 0.732 nan 8.240 nan 0.000 0.434 213 Y N 1.671 122.080 120.300 0.181 0.000 2.293 213 Y HA -0.043 4.486 4.550 -0.035 0.000 0.291 213 Y C 2.890 178.975 175.900 0.308 0.000 1.137 213 Y CA 1.147 59.394 58.100 0.245 0.000 1.202 213 Y CB -0.852 37.739 38.460 0.220 0.000 0.990 213 Y HN 0.459 nan 8.280 nan 0.000 0.537 214 T N -6.557 108.184 114.554 0.312 0.000 2.980 214 T HA 0.482 4.811 4.350 -0.035 0.000 0.252 214 T C 1.708 176.485 174.700 0.129 0.000 0.962 214 T CA 0.501 62.748 62.100 0.245 0.000 0.932 214 T CB 0.374 69.450 68.868 0.345 0.000 1.188 214 T HN 0.376 nan 8.240 nan 0.000 0.500 215 G N 1.844 110.691 108.800 0.079 0.000 2.194 215 G HA2 -0.204 3.735 3.960 -0.035 0.000 0.236 215 G HA3 -0.204 3.735 3.960 -0.035 0.000 0.236 215 G C -0.084 174.687 174.900 -0.215 0.000 0.987 215 G CA -0.129 44.945 45.100 -0.042 0.000 0.635 215 G HN 0.640 nan 8.290 nan 0.000 0.520 216 N N 0.241 118.810 118.700 -0.219 0.000 2.530 216 N HA 0.401 5.120 4.740 -0.035 0.000 0.277 216 N C -0.403 174.761 175.510 -0.575 0.000 1.168 216 N CA -0.182 52.591 53.050 -0.462 0.000 0.979 216 N CB 0.529 38.638 38.487 -0.631 0.000 1.141 216 N HN 0.089 nan 8.380 nan 0.000 0.459 217 Y N 0.952 120.835 120.300 -0.695 0.000 2.425 217 Y HA 0.036 4.564 4.550 -0.036 0.000 0.331 217 Y C 1.028 176.390 175.900 -0.898 0.000 1.157 217 Y CA 0.039 57.569 58.100 -0.949 0.000 1.372 217 Y CB 0.244 37.850 38.460 -1.423 0.000 1.253 217 Y HN 0.295 nan 8.280 nan 0.000 0.536 218 E N 3.174 123.152 120.200 -0.370 0.000 2.167 218 E HA 0.234 4.563 4.350 -0.035 0.000 0.284 218 E C -1.312 175.186 176.600 -0.169 0.000 1.016 218 E CA -0.509 55.753 56.400 -0.229 0.000 0.817 218 E CB 0.640 30.304 29.700 -0.060 0.000 1.080 218 E HN 0.336 nan 8.360 nan 0.000 0.397 219 F N 4.457 124.459 119.950 0.086 0.000 2.421 219 F HA 0.193 4.699 4.527 -0.035 0.000 0.358 219 F C -1.411 174.413 175.800 0.040 0.000 1.115 219 F CA -2.150 55.905 58.000 0.092 0.000 1.160 219 F CB 0.881 39.928 39.000 0.079 0.000 1.123 219 F HN 0.418 nan 8.300 nan 0.000 0.508 220 P HA -0.197 nan 4.420 nan 0.000 0.218 220 P C 1.652 179.018 177.300 0.109 0.000 1.149 220 P CA 1.071 64.211 63.100 0.067 0.000 0.817 220 P CB 0.148 31.830 31.700 -0.030 0.000 0.785 221 Q N -0.003 119.857 119.800 0.101 0.000 2.002 221 Q HA -0.155 4.164 4.340 -0.035 0.000 0.204 221 Q C -0.671 175.386 176.000 0.096 0.000 0.988 221 Q CA 2.792 58.631 55.803 0.058 0.000 0.843 221 Q CB -1.628 27.110 28.738 0.000 0.000 0.908 221 Q HN 0.186 nan 8.270 nan 0.000 0.420 222 P HA -0.168 nan 4.420 nan 0.000 0.216 222 P C 0.956 178.307 177.300 0.085 0.000 1.150 222 P CA 1.321 64.469 63.100 0.079 0.000 0.837 222 P CB -0.123 31.625 31.700 0.079 0.000 0.786 223 L N -1.954 119.324 121.223 0.093 0.000 2.141 223 L HA -0.186 4.132 4.340 -0.035 0.000 0.209 223 L C 2.732 179.634 176.870 0.053 0.000 1.094 223 L CA 1.336 56.208 54.840 0.054 0.000 0.763 223 L CB -1.287 40.792 42.059 0.035 0.000 0.908 223 L HN 0.151 nan 8.230 nan 0.000 0.437 224 H N 0.879 119.948 119.070 -0.000 0.000 2.326 224 H HA -0.163 4.371 4.556 -0.035 0.000 0.301 224 H C 1.681 177.016 175.328 0.011 0.000 1.081 224 H CA 1.807 57.853 56.048 -0.004 0.000 1.334 224 H CB 0.150 29.900 29.762 -0.019 0.000 1.385 224 H HN 0.305 nan 8.280 nan 0.000 0.504 225 D N 0.484 121.002 120.400 0.198 0.000 2.133 225 D HA -0.138 4.481 4.640 -0.035 0.000 0.195 225 D C 2.191 178.540 176.300 0.082 0.000 0.997 225 D CA 1.383 55.462 54.000 0.131 0.000 0.840 225 D CB -0.446 40.405 40.800 0.085 0.000 0.947 225 D HN 0.469 nan 8.370 nan 0.000 0.452 226 A N 0.463 123.317 122.820 0.056 0.000 1.930 226 A HA -0.066 4.233 4.320 -0.035 0.000 0.217 226 A C 2.374 179.990 177.584 0.053 0.000 1.175 226 A CA 0.660 52.724 52.037 0.045 0.000 0.627 226 A CB -0.645 18.363 19.000 0.013 0.000 0.815 226 A HN 0.213 nan 8.150 nan 0.000 0.443 227 L N -0.558 120.664 121.223 -0.001 0.000 2.275 227 L HA -0.146 4.173 4.340 -0.035 0.000 0.215 227 L C 1.734 178.641 176.870 0.062 0.000 1.119 227 L CA 0.967 55.810 54.840 0.006 0.000 0.790 227 L CB -0.470 41.518 42.059 -0.119 0.000 0.919 227 L HN 0.301 nan 8.230 nan 0.000 0.443 228 D N 0.061 120.485 120.400 0.039 0.000 2.137 228 D HA -0.156 4.463 4.640 -0.035 0.000 0.202 228 D C 2.111 178.460 176.300 0.083 0.000 0.970 228 D CA 0.966 55.003 54.000 0.061 0.000 0.837 228 D CB 0.112 40.963 40.800 0.086 0.000 0.981 228 D HN 0.167 nan 8.370 nan 0.000 0.475 229 K N -0.301 120.157 120.400 0.097 0.000 2.097 229 K HA -0.146 4.153 4.320 -0.035 0.000 0.206 229 K C 2.079 178.758 176.600 0.131 0.000 1.049 229 K CA 0.659 57.003 56.287 0.096 0.000 0.933 229 K CB -0.187 32.368 32.500 0.093 0.000 0.717 229 K HN -0.004 nan 8.250 nan 0.000 0.442 230 F N 2.085 122.037 119.950 0.002 0.000 2.113 230 F HA -0.177 4.329 4.527 -0.035 0.000 0.297 230 F C 2.521 178.325 175.800 0.006 0.000 1.103 230 F CA 1.732 59.734 58.000 0.004 0.000 1.248 230 F CB -0.360 38.640 39.000 -0.001 0.000 0.999 230 F HN 0.140 nan 8.300 nan 0.000 0.475 231 Q N 0.054 119.903 119.800 0.082 0.000 2.096 231 Q HA -0.207 4.112 4.340 -0.035 0.000 0.204 231 Q C 2.318 178.282 176.000 -0.061 0.000 0.982 231 Q CA 1.615 57.401 55.803 -0.028 0.000 0.850 231 Q CB -0.378 28.380 28.738 0.033 0.000 0.901 231 Q HN 0.491 nan 8.270 nan 0.000 0.422 232 A N 1.168 123.978 122.820 -0.017 0.000 1.883 232 A HA -0.232 4.067 4.320 -0.035 0.000 0.217 232 A C 1.615 179.169 177.584 -0.050 0.000 1.186 232 A CA 1.989 54.014 52.037 -0.020 0.000 0.624 232 A CB -0.611 18.393 19.000 0.008 0.000 0.822 232 A HN 0.475 nan 8.150 nan 0.000 0.444 233 D N -1.249 119.109 120.400 -0.070 0.000 2.224 233 D HA -0.054 4.565 4.640 -0.035 0.000 0.205 233 D C 1.923 178.126 176.300 -0.162 0.000 0.965 233 D CA 1.949 55.894 54.000 -0.092 0.000 0.852 233 D CB -0.205 40.559 40.800 -0.060 0.000 0.947 233 D HN 0.662 nan 8.370 nan 0.000 0.494 234 T N -5.057 109.329 114.554 -0.280 0.000 2.958 234 T HA 0.389 4.717 4.350 -0.035 0.000 0.256 234 T C 1.693 176.259 174.700 -0.224 0.000 0.983 234 T CA 0.681 62.587 62.100 -0.323 0.000 0.924 234 T CB 1.037 69.516 68.868 -0.648 0.000 1.136 234 T HN 0.148 nan 8.240 nan 0.000 0.506 235 G N 1.845 110.536 108.800 -0.181 0.000 2.199 235 G HA2 -0.205 3.734 3.960 -0.035 0.000 0.254 235 G HA3 -0.205 3.734 3.960 -0.035 0.000 0.254 235 G C 0.025 174.876 174.900 -0.081 0.000 0.982 235 G CA 0.133 45.173 45.100 -0.101 0.000 0.632 235 G HN 0.678 nan 8.290 nan 0.000 0.529 236 I N 1.686 122.168 120.570 -0.146 0.000 2.352 236 I HA 0.318 4.467 4.170 -0.035 0.000 0.290 236 I C -0.361 175.805 176.117 0.082 0.000 1.036 236 I CA -0.428 60.859 61.300 -0.021 0.000 1.336 236 I CB 1.203 39.199 38.000 -0.006 0.000 1.407 236 I HN 0.029 nan 8.210 nan 0.000 0.497 237 D N 8.665 129.134 120.400 0.114 0.000 2.441 237 D HA 0.439 5.057 4.640 -0.035 0.000 0.231 237 D C -0.681 175.707 176.300 0.147 0.000 1.073 237 D CA -0.272 53.795 54.000 0.113 0.000 0.850 237 D CB 0.770 41.616 40.800 0.077 0.000 1.062 237 D HN 0.293 nan 8.370 nan 0.000 0.524 238 I N 3.026 123.681 120.570 0.143 0.000 2.404 238 I HA 0.264 4.412 4.170 -0.035 0.000 0.293 238 I C 0.382 176.528 176.117 0.049 0.000 0.992 238 I CA -0.855 60.515 61.300 0.117 0.000 1.149 238 I CB 1.734 39.796 38.000 0.104 0.000 1.315 238 I HN 0.178 nan 8.210 nan 0.000 0.446 239 D N 5.867 126.309 120.400 0.069 0.000 2.478 239 D HA 0.622 5.240 4.640 -0.035 0.000 0.263 239 D C -0.418 175.896 176.300 0.023 0.000 1.153 239 D CA -0.303 53.729 54.000 0.053 0.000 1.038 239 D CB 1.494 42.364 40.800 0.117 0.000 1.120 239 D HN 0.288 nan 8.370 nan 0.000 0.564 240 M N -0.094 119.522 119.600 0.027 0.000 2.457 240 M HA 0.247 4.706 4.480 -0.035 0.000 0.300 240 M C -1.005 175.311 176.300 0.026 0.000 1.141 240 M CA -0.722 54.572 55.300 -0.011 0.000 0.901 240 M CB 2.643 35.212 32.600 -0.052 0.000 1.687 240 M HN 0.307 nan 8.290 nan 0.000 0.449 241 H N 2.715 121.730 119.070 -0.092 0.000 2.511 241 H HA 0.491 5.026 4.556 -0.036 0.000 0.328 241 H C -1.263 173.976 175.328 -0.147 0.000 1.044 241 H CA -0.646 55.346 56.048 -0.092 0.000 1.212 241 H CB 0.891 30.630 29.762 -0.039 0.000 1.428 241 H HN 0.480 nan 8.280 nan 0.000 0.483 242 I N 4.294 124.521 120.570 -0.573 0.000 2.416 242 I HA 0.056 4.205 4.170 -0.035 0.000 0.288 242 I C 0.385 176.319 176.117 -0.304 0.000 1.051 242 I CA -0.319 60.754 61.300 -0.379 0.000 1.375 242 I CB 0.652 38.438 38.000 -0.358 0.000 1.407 242 I HN 0.735 nan 8.210 nan 0.000 0.516 243 D N 6.496 126.890 120.400 -0.010 0.000 2.441 243 D HA 0.361 4.980 4.640 -0.035 0.000 0.221 243 D C 0.349 176.677 176.300 0.047 0.000 1.156 243 D CA -0.231 53.877 54.000 0.179 0.000 0.896 243 D CB 0.944 41.994 40.800 0.416 0.000 1.028 243 D HN 0.622 nan 8.370 nan 0.000 0.509 244 A N 3.373 126.163 122.820 -0.050 0.000 2.610 244 A HA 0.504 4.803 4.320 -0.035 0.000 0.286 244 A C 1.859 179.468 177.584 0.041 0.000 1.306 244 A CA 0.405 52.380 52.037 -0.104 0.000 0.942 244 A CB -0.085 18.669 19.000 -0.411 0.000 1.112 244 A HN 0.569 nan 8.150 nan 0.000 0.527 245 A N 0.909 123.790 122.820 0.102 0.000 1.916 245 A HA -0.329 3.970 4.320 -0.035 0.000 0.224 245 A C 2.523 180.256 177.584 0.249 0.000 1.366 245 A CA 3.127 55.253 52.037 0.148 0.000 0.692 245 A CB -0.953 18.074 19.000 0.045 0.000 0.841 245 A HN 1.281 nan 8.150 nan 0.000 0.480 246 S N -2.106 113.730 115.700 0.226 0.000 2.444 246 S HA 0.266 4.715 4.470 -0.035 0.000 0.223 246 S C 2.125 176.889 174.600 0.274 0.000 1.054 246 S CA 1.052 59.493 58.200 0.402 0.000 0.947 246 S CB -1.094 62.391 63.200 0.476 0.000 0.850 246 S HN 0.933 nan 8.310 nan 0.000 0.527 247 G N 1.356 110.192 108.800 0.061 0.000 2.479 247 G HA2 0.069 4.008 3.960 -0.035 0.000 0.220 247 G HA3 0.069 4.008 3.960 -0.035 0.000 0.220 247 G C 1.361 176.204 174.900 -0.095 0.000 1.115 247 G CA 0.650 45.691 45.100 -0.097 0.000 0.757 247 G HN 0.685 nan 8.290 nan 0.000 0.560 248 G N -0.132 108.628 108.800 -0.067 0.000 2.498 248 G HA2 -0.026 3.913 3.960 -0.035 0.000 0.219 248 G HA3 -0.026 3.913 3.960 -0.035 0.000 0.219 248 G C 0.972 175.874 174.900 0.004 0.000 1.119 248 G CA 0.248 45.286 45.100 -0.103 0.000 0.766 248 G HN 0.394 nan 8.290 nan 0.000 0.552 249 F N -0.525 119.687 119.950 0.436 0.000 2.654 249 F HA 0.474 4.982 4.527 -0.032 0.000 0.303 249 F C 1.591 177.728 175.800 0.561 0.000 1.099 249 F CA -0.324 57.994 58.000 0.530 0.000 1.270 249 F CB 0.470 39.841 39.000 0.618 0.000 1.024 249 F HN -0.009 nan 8.300 nan 0.000 0.548 250 L N -1.012 120.465 121.223 0.424 0.000 2.546 250 L HA 0.270 4.589 4.340 -0.035 0.000 0.182 250 L C 2.553 179.619 176.870 0.326 0.000 1.167 250 L CA 0.861 55.935 54.840 0.389 0.000 0.845 250 L CB -0.983 41.184 42.059 0.180 0.000 1.134 250 L HN 0.006 nan 8.230 nan 0.000 0.500 251 A N 0.868 123.801 122.820 0.188 0.000 1.917 251 A HA -0.130 4.169 4.320 -0.035 0.000 0.219 251 A C -0.396 177.287 177.584 0.165 0.000 1.182 251 A CA 1.972 54.112 52.037 0.172 0.000 0.633 251 A CB -1.938 17.117 19.000 0.091 0.000 0.819 251 A HN 0.275 nan 8.150 nan 0.000 0.448 252 P HA -0.085 nan 4.420 nan 0.000 0.225 252 P C 0.613 177.755 177.300 -0.262 0.000 1.148 252 P CA 0.963 63.972 63.100 -0.152 0.000 0.779 252 P CB -0.089 31.332 31.700 -0.463 0.000 0.780 253 F N -1.401 118.663 119.950 0.191 0.000 2.399 253 F HA 0.028 4.535 4.527 -0.034 0.000 0.282 253 F C 2.101 177.984 175.800 0.137 0.000 1.027 253 F CA 0.625 58.724 58.000 0.164 0.000 1.333 253 F CB -1.283 37.847 39.000 0.218 0.000 1.132 253 F HN -0.279 nan 8.300 nan 0.000 0.590 254 V N -2.808 117.287 119.914 0.303 0.000 3.660 254 V HA 0.610 4.709 4.120 -0.035 0.000 0.276 254 V C 0.718 176.851 176.094 0.065 0.000 1.317 254 V CA 0.534 62.923 62.300 0.148 0.000 1.097 254 V CB -0.294 31.566 31.823 0.062 0.000 0.863 254 V HN 0.166 nan 8.190 nan 0.000 0.438 255 A N 1.307 124.193 122.820 0.111 0.000 3.365 255 A HA 0.606 4.905 4.320 -0.035 0.000 0.258 255 A C -1.180 176.493 177.584 0.149 0.000 0.964 255 A CA -0.475 51.627 52.037 0.109 0.000 0.988 255 A CB 0.177 19.255 19.000 0.129 0.000 1.193 255 A HN 0.340 nan 8.150 nan 0.000 0.508 256 P HA -0.130 nan 4.420 nan 0.000 0.225 256 P C 0.074 177.442 177.300 0.112 0.000 1.148 256 P CA 1.117 64.297 63.100 0.133 0.000 0.779 256 P CB 0.335 32.097 31.700 0.104 0.000 0.780 257 D N -0.258 120.194 120.400 0.086 0.000 2.349 257 D HA 0.104 4.723 4.640 -0.035 0.000 0.215 257 D C 1.019 177.357 176.300 0.064 0.000 1.016 257 D CA 0.075 54.102 54.000 0.046 0.000 0.870 257 D CB -0.181 40.633 40.800 0.024 0.000 0.917 257 D HN 0.283 nan 8.370 nan 0.000 0.524 258 I N 1.534 122.193 120.570 0.148 0.000 2.598 258 I HA -0.053 4.096 4.170 -0.035 0.000 0.284 258 I C 0.178 176.409 176.117 0.190 0.000 1.140 258 I CA -0.076 61.354 61.300 0.216 0.000 1.420 258 I CB 0.923 39.144 38.000 0.367 0.000 1.387 258 I HN -0.336 nan 8.210 nan 0.000 0.553 259 V N 7.960 127.915 119.914 0.069 0.000 2.284 259 V HA 0.096 4.195 4.120 -0.035 0.000 0.260 259 V C 0.509 176.540 176.094 -0.106 0.000 1.084 259 V CA -0.215 62.030 62.300 -0.091 0.000 0.894 259 V CB -0.089 31.654 31.823 -0.133 0.000 1.119 259 V HN 0.941 nan 8.190 nan 0.000 0.484 260 W N 3.279 124.351 121.300 -0.380 0.000 2.555 260 W HA 0.292 4.930 4.660 -0.036 0.000 0.324 260 W C -0.114 176.025 176.519 -0.634 0.000 0.973 260 W CA 0.192 57.177 57.345 -0.601 0.000 1.481 260 W CB 0.033 28.771 29.460 -1.202 0.000 1.064 260 W HN 0.621 nan 8.180 nan 0.000 0.543 261 D N 0.516 120.132 120.400 -1.307 0.000 2.489 261 D HA 0.220 4.839 4.640 -0.035 0.000 0.232 261 D C 0.726 176.525 176.300 -0.834 0.000 1.230 261 D CA -0.506 52.557 54.000 -1.563 0.000 1.101 261 D CB -0.548 39.050 40.800 -2.004 0.000 1.198 261 D HN -0.233 nan 8.370 nan 0.000 0.611 262 F N -0.239 119.449 119.950 -0.436 0.000 2.699 262 F HA 0.236 4.741 4.527 -0.036 0.000 0.298 262 F C 2.292 177.973 175.800 -0.198 0.000 1.154 262 F CA 0.160 58.025 58.000 -0.225 0.000 1.457 262 F CB -0.376 38.560 39.000 -0.106 0.000 1.106 262 F HN -0.002 nan 8.300 nan 0.000 0.585 263 R N 0.008 120.418 120.500 -0.149 0.000 2.152 263 R HA -0.055 4.264 4.340 -0.035 0.000 0.232 263 R C 0.412 176.593 176.300 -0.198 0.000 1.117 263 R CA 0.608 56.589 56.100 -0.199 0.000 0.981 263 R CB -0.280 29.825 30.300 -0.324 0.000 0.870 263 R HN 0.223 nan 8.270 nan 0.000 0.451 264 L N 2.407 123.486 121.223 -0.240 0.000 2.281 264 L HA 0.154 4.473 4.340 -0.035 0.000 0.285 264 L C -1.386 175.449 176.870 -0.057 0.000 1.074 264 L CA -1.846 52.813 54.840 -0.302 0.000 0.817 264 L CB 1.243 43.075 42.059 -0.378 0.000 1.168 264 L HN -0.081 nan 8.230 nan 0.000 0.434 265 P HA -0.156 nan 4.420 nan 0.000 0.219 265 P C 1.135 178.575 177.300 0.234 0.000 1.146 265 P CA 1.296 64.482 63.100 0.143 0.000 0.808 265 P CB 0.161 31.938 31.700 0.129 0.000 0.779 266 R N -0.580 120.181 120.500 0.435 0.000 2.236 266 R HA 0.084 4.403 4.340 -0.035 0.000 0.208 266 R C 0.404 176.786 176.300 0.137 0.000 1.036 266 R CA 0.108 56.317 56.100 0.183 0.000 1.001 266 R CB -0.233 29.987 30.300 -0.134 0.000 0.896 266 R HN 0.059 nan 8.270 nan 0.000 0.464 267 V N 2.295 122.289 119.914 0.134 0.000 2.397 267 V HA 0.003 4.102 4.120 -0.035 0.000 0.262 267 V C 0.696 176.908 176.094 0.197 0.000 1.047 267 V CA 0.516 62.828 62.300 0.021 0.000 1.003 267 V CB 1.113 32.806 31.823 -0.217 0.000 1.037 267 V HN 0.035 nan 8.190 nan 0.000 0.480 268 K N 2.551 123.081 120.400 0.216 0.000 2.352 268 K HA 0.195 4.494 4.320 -0.035 0.000 0.194 268 K C 0.608 177.488 176.600 0.467 0.000 1.038 268 K CA 0.393 56.890 56.287 0.349 0.000 1.023 268 K CB 0.480 33.160 32.500 0.300 0.000 0.840 268 K HN 0.839 nan 8.250 nan 0.000 0.519 269 S N -1.087 114.764 115.700 0.251 0.000 2.567 269 S HA 0.676 5.125 4.470 -0.035 0.000 0.270 269 S C -0.871 173.465 174.600 -0.440 0.000 1.152 269 S CA -1.064 57.162 58.200 0.043 0.000 0.835 269 S CB 1.461 64.553 63.200 -0.179 0.000 1.115 269 S HN -0.052 nan 8.310 nan 0.000 0.459 270 I N 1.478 121.771 120.570 -0.463 0.000 2.752 270 I HA 0.606 4.755 4.170 -0.035 0.000 0.295 270 I C -0.739 175.205 176.117 -0.289 0.000 1.219 270 I CA -0.600 60.278 61.300 -0.703 0.000 1.030 270 I CB 2.702 40.119 38.000 -0.972 0.000 1.259 270 I HN 0.956 nan 8.210 nan 0.000 0.423 271 S N 3.404 118.961 115.700 -0.239 0.000 2.599 271 S HA 1.000 5.449 4.470 -0.035 0.000 0.287 271 S C -0.801 173.898 174.600 0.166 0.000 1.105 271 S CA -0.714 57.576 58.200 0.150 0.000 0.899 271 S CB 2.676 66.035 63.200 0.265 0.000 1.100 271 S HN 0.985 nan 8.310 nan 0.000 0.482 272 A N 0.928 123.998 122.820 0.418 0.000 2.610 272 A HA 0.813 5.112 4.320 -0.035 0.000 0.291 272 A C -0.873 176.992 177.584 0.470 0.000 1.086 272 A CA -0.881 51.441 52.037 0.475 0.000 0.677 272 A CB 1.210 20.622 19.000 0.687 0.000 1.278 272 A HN 0.899 nan 8.150 nan 0.000 0.414 273 S N 0.307 116.245 115.700 0.395 0.000 2.429 273 S HA 0.466 4.915 4.470 -0.035 0.000 0.302 273 S C 1.306 176.055 174.600 0.248 0.000 1.115 273 S CA 0.031 58.299 58.200 0.112 0.000 1.095 273 S CB 1.445 64.639 63.200 -0.010 0.000 0.987 273 S HN 1.332 nan 8.310 nan 0.000 0.474 274 G N 1.867 110.735 108.800 0.114 0.000 2.432 274 G HA2 -0.194 3.745 3.960 -0.035 0.000 0.219 274 G HA3 -0.194 3.745 3.960 -0.035 0.000 0.219 274 G C 1.008 175.911 174.900 0.006 0.000 1.135 274 G CA 0.431 45.580 45.100 0.082 0.000 0.767 274 G HN 0.945 nan 8.290 nan 0.000 0.550 275 H N -0.503 118.597 119.070 0.050 0.000 2.543 275 H HA 0.351 4.886 4.556 -0.036 0.000 0.269 275 H C 1.354 176.694 175.328 0.020 0.000 1.005 275 H CA 0.199 56.256 56.048 0.014 0.000 1.146 275 H CB 0.245 29.994 29.762 -0.022 0.000 1.353 275 H HN 0.274 nan 8.280 nan 0.000 0.595 276 K N 0.533 121.070 120.400 0.227 0.000 3.946 276 K HA 0.177 4.476 4.320 -0.035 0.000 0.173 276 K C 0.672 177.270 176.600 -0.003 0.000 1.146 276 K CA -0.259 56.092 56.287 0.106 0.000 1.694 276 K CB 0.055 32.693 32.500 0.230 0.000 2.333 276 K HN 0.011 nan 8.250 nan 0.000 0.498 277 F N 1.395 121.528 119.950 0.306 0.000 2.811 277 F HA 0.119 4.626 4.527 -0.034 0.000 0.301 277 F C 1.884 177.877 175.800 0.323 0.000 1.151 277 F CA 0.254 58.446 58.000 0.320 0.000 1.412 277 F CB -0.181 39.043 39.000 0.373 0.000 1.113 277 F HN 0.427 nan 8.300 nan 0.000 0.579 278 G N -0.165 108.739 108.800 0.173 0.000 2.509 278 G HA2 -0.104 3.835 3.960 -0.035 0.000 0.218 278 G HA3 -0.104 3.835 3.960 -0.035 0.000 0.218 278 G C 1.223 176.170 174.900 0.079 0.000 1.124 278 G CA 0.780 45.661 45.100 -0.364 0.000 0.776 278 G HN 0.473 nan 8.290 nan 0.000 0.547 279 L N -2.492 118.801 121.223 0.116 0.000 5.044 279 L HA -0.181 4.138 4.340 -0.035 0.000 0.412 279 L C 1.335 178.258 176.870 0.088 0.000 0.971 279 L CA -0.068 54.832 54.840 0.101 0.000 1.411 279 L CB -2.256 39.846 42.059 0.072 0.000 1.884 279 L HN 0.408 nan 8.230 nan 0.000 0.631 280 A N 0.574 123.436 122.820 0.069 0.000 2.313 280 A HA 0.676 4.975 4.320 -0.035 0.000 0.261 280 A C -1.884 175.745 177.584 0.076 0.000 1.090 280 A CA -0.698 51.376 52.037 0.063 0.000 0.807 280 A CB 0.024 19.049 19.000 0.042 0.000 1.055 280 A HN 0.077 nan 8.150 nan 0.000 0.492 281 P HA 0.248 nan 4.420 nan 0.000 0.276 281 P C -0.353 176.969 177.300 0.037 0.000 1.244 281 P CA -0.380 62.729 63.100 0.015 0.000 0.801 281 P CB 0.304 31.976 31.700 -0.046 0.000 1.006 282 L N 1.076 122.289 121.223 -0.016 0.000 2.769 282 L HA -0.007 4.311 4.340 -0.035 0.000 0.293 282 L C 1.500 178.375 176.870 0.008 0.000 1.224 282 L CA 1.628 56.419 54.840 -0.082 0.000 0.906 282 L CB -1.318 40.645 42.059 -0.160 0.000 1.193 282 L HN 0.929 nan 8.230 nan 0.000 0.488 283 G N 2.213 111.137 108.800 0.206 0.000 2.237 283 G HA2 -0.171 3.768 3.960 -0.035 0.000 0.153 283 G HA3 -0.171 3.768 3.960 -0.035 0.000 0.153 283 G C -0.495 174.384 174.900 -0.035 0.000 1.039 283 G CA -0.338 44.806 45.100 0.073 0.000 0.719 283 G HN 0.748 nan 8.290 nan 0.000 0.491 284 C N 0.673 119.957 119.300 -0.026 0.000 2.516 284 C HA 0.897 5.336 4.460 -0.035 0.000 0.338 284 C C 0.677 175.307 174.990 -0.600 0.000 1.132 284 C CA 0.642 59.442 59.018 -0.363 0.000 1.310 284 C CB 0.542 28.141 27.740 -0.236 0.000 1.898 284 C HN 1.388 nan 8.230 nan 0.000 0.452 285 G N 3.292 111.679 108.800 -0.688 0.000 2.730 285 G HA2 0.825 4.764 3.960 -0.035 0.000 0.289 285 G HA3 0.825 4.764 3.960 -0.035 0.000 0.289 285 G C -2.096 172.343 174.900 -0.768 0.000 1.341 285 G CA -0.570 44.199 45.100 -0.552 0.000 0.932 285 G HN 0.717 nan 8.290 nan 0.000 0.481 286 W N -0.766 120.620 121.300 0.144 0.000 3.138 286 W HA 0.586 5.223 4.660 -0.037 0.000 0.331 286 W C -0.864 175.785 176.519 0.217 0.000 1.166 286 W CA -0.880 56.584 57.345 0.199 0.000 1.212 286 W CB 2.479 32.106 29.460 0.278 0.000 1.399 286 W HN 0.404 nan 8.180 nan 0.000 0.514 287 V N 5.569 125.713 119.914 0.385 0.000 2.638 287 V HA 0.657 4.756 4.120 -0.035 0.000 0.306 287 V C -1.301 174.867 176.094 0.122 0.000 1.052 287 V CA -0.882 61.523 62.300 0.175 0.000 0.885 287 V CB 1.335 33.086 31.823 -0.120 0.000 0.999 287 V HN 0.416 nan 8.190 nan 0.000 0.424 288 I N 5.915 126.573 120.570 0.147 0.000 2.509 288 I HA 0.493 4.641 4.170 -0.035 0.000 0.293 288 I C -0.504 175.675 176.117 0.104 0.000 1.020 288 I CA -0.664 60.790 61.300 0.257 0.000 1.088 288 I CB 1.971 40.279 38.000 0.514 0.000 1.267 288 I HN 0.617 nan 8.210 nan 0.000 0.430 289 W N 4.608 126.086 121.300 0.297 0.000 2.496 289 W HA 0.346 4.985 4.660 -0.036 0.000 0.327 289 W C 1.506 177.881 176.519 -0.239 0.000 1.086 289 W CA -0.586 56.872 57.345 0.189 0.000 1.222 289 W CB 1.624 31.180 29.460 0.160 0.000 1.304 289 W HN 0.697 nan 8.180 nan 0.000 0.547 290 R N 1.138 121.524 120.500 -0.191 0.000 2.159 290 R HA -0.269 4.049 4.340 -0.035 0.000 0.252 290 R C -0.172 175.984 176.300 -0.239 0.000 1.144 290 R CA 2.685 58.463 56.100 -0.537 0.000 0.961 290 R CB -0.058 30.213 30.300 -0.048 0.000 0.877 290 R HN 0.659 nan 8.270 nan 0.000 0.444 291 D N -3.889 116.501 120.400 -0.015 0.000 2.879 291 D HA 0.045 4.664 4.640 -0.035 0.000 0.346 291 D C -0.133 176.193 176.300 0.042 0.000 1.390 291 D CA -0.682 53.319 54.000 0.000 0.000 0.838 291 D CB -0.022 40.769 40.800 -0.014 0.000 1.416 291 D HN -0.156 nan 8.370 nan 0.000 0.493 292 E N -0.023 120.183 120.200 0.009 0.000 2.106 292 E HA -0.141 4.188 4.350 -0.035 0.000 0.192 292 E C 1.372 177.955 176.600 -0.028 0.000 0.984 292 E CA 0.954 57.342 56.400 -0.020 0.000 0.806 292 E CB -0.008 29.677 29.700 -0.026 0.000 0.750 292 E HN 0.638 nan 8.360 nan 0.000 0.458 293 E N 0.381 120.583 120.200 0.003 0.000 2.209 293 E HA -0.134 4.194 4.350 -0.035 0.000 0.196 293 E C 1.698 178.322 176.600 0.040 0.000 0.993 293 E CA 0.827 57.237 56.400 0.016 0.000 0.819 293 E CB 0.055 29.774 29.700 0.032 0.000 0.745 293 E HN 0.172 nan 8.360 nan 0.000 0.477 294 A N 0.206 123.073 122.820 0.079 0.000 2.169 294 A HA 0.031 4.330 4.320 -0.035 0.000 0.212 294 A C 0.773 178.375 177.584 0.029 0.000 1.153 294 A CA 0.112 52.252 52.037 0.171 0.000 0.756 294 A CB 0.187 19.395 19.000 0.346 0.000 0.813 294 A HN 0.191 nan 8.150 nan 0.000 0.471 295 L N 0.898 122.002 121.223 -0.198 0.000 2.318 295 L HA 0.515 4.834 4.340 -0.035 0.000 0.277 295 L C -2.908 173.760 176.870 -0.337 0.000 1.008 295 L CA -2.568 51.962 54.840 -0.517 0.000 0.846 295 L CB 1.280 42.855 42.059 -0.807 0.000 1.220 295 L HN -0.167 nan 8.230 nan 0.000 0.423 296 P HA 0.068 nan 4.420 nan 0.000 0.261 296 P C 0.185 177.292 177.300 -0.321 0.000 1.203 296 P CA 0.008 62.994 63.100 -0.190 0.000 0.767 296 P CB 0.526 32.184 31.700 -0.071 0.000 0.785 297 Q N 2.278 121.938 119.800 -0.232 0.000 2.368 297 Q HA -0.192 4.127 4.340 -0.035 0.000 0.210 297 Q C 0.995 176.814 176.000 -0.301 0.000 0.982 297 Q CA 1.593 57.244 55.803 -0.253 0.000 0.884 297 Q CB -0.050 28.591 28.738 -0.163 0.000 0.933 297 Q HN 0.539 nan 8.270 nan 0.000 0.460 298 E N -0.269 119.770 120.200 -0.268 0.000 2.347 298 E HA -0.060 4.269 4.350 -0.035 0.000 0.196 298 E C 1.638 177.971 176.600 -0.445 0.000 1.008 298 E CA 0.422 56.668 56.400 -0.257 0.000 0.852 298 E CB -0.043 29.631 29.700 -0.042 0.000 0.783 298 E HN 0.294 nan 8.360 nan 0.000 0.505 299 L N -0.034 120.812 121.223 -0.628 0.000 2.446 299 L HA 0.099 4.418 4.340 -0.035 0.000 0.219 299 L C 0.195 176.664 176.870 -0.668 0.000 1.116 299 L CA -0.092 54.258 54.840 -0.817 0.000 0.844 299 L CB 0.358 41.604 42.059 -1.355 0.000 0.970 299 L HN -0.054 nan 8.230 nan 0.000 0.457 300 V N 0.351 119.935 119.914 -0.550 0.000 2.498 300 V HA 0.145 4.244 4.120 -0.035 0.000 0.279 300 V C -0.376 175.577 176.094 -0.234 0.000 1.048 300 V CA -0.220 61.916 62.300 -0.272 0.000 0.967 300 V CB 1.057 32.738 31.823 -0.236 0.000 0.988 300 V HN -0.066 nan 8.190 nan 0.000 0.473 301 F N 3.548 123.509 119.950 0.018 0.000 2.411 301 F HA 0.446 4.952 4.527 -0.035 0.000 0.352 301 F C 0.689 176.533 175.800 0.074 0.000 1.123 301 F CA -0.633 57.401 58.000 0.056 0.000 1.044 301 F CB 1.149 40.213 39.000 0.106 0.000 1.135 301 F HN 0.411 nan 8.300 nan 0.000 0.461 302 N N 3.671 122.475 118.700 0.173 0.000 2.406 302 N HA 0.282 5.001 4.740 -0.035 0.000 0.251 302 N C -0.811 174.805 175.510 0.177 0.000 1.069 302 N CA -0.154 52.977 53.050 0.135 0.000 0.947 302 N CB 1.597 40.113 38.487 0.049 0.000 1.111 302 N HN 0.313 nan 8.380 nan 0.000 0.497 303 V N -0.297 119.735 119.914 0.197 0.000 2.481 303 V HA 0.366 4.465 4.120 -0.035 0.000 0.286 303 V C 0.365 176.558 176.094 0.165 0.000 1.042 303 V CA -1.040 61.381 62.300 0.202 0.000 0.928 303 V CB 1.553 33.528 31.823 0.254 0.000 0.986 303 V HN 0.317 nan 8.190 nan 0.000 0.462 304 D N 3.082 123.557 120.400 0.125 0.000 2.348 304 D HA 0.450 5.069 4.640 -0.035 0.000 0.253 304 D C -0.452 175.936 176.300 0.147 0.000 1.161 304 D CA 0.516 54.553 54.000 0.063 0.000 0.876 304 D CB 0.707 41.533 40.800 0.044 0.000 1.160 304 D HN 0.777 nan 8.370 nan 0.000 0.459 305 Y N -0.520 119.789 120.300 0.015 0.000 2.705 305 Y HA 0.401 4.931 4.550 -0.034 0.000 0.332 305 Y C 0.626 176.524 175.900 -0.002 0.000 1.157 305 Y CA -1.073 57.029 58.100 0.004 0.000 1.091 305 Y CB 0.403 38.859 38.460 -0.006 0.000 1.301 305 Y HN 0.119 nan 8.280 nan 0.000 0.488 306 L N 0.997 122.342 121.223 0.204 0.000 2.127 306 L HA -0.037 4.282 4.340 -0.035 0.000 0.211 306 L C 2.081 178.942 176.870 -0.015 0.000 1.089 306 L CA 1.786 56.671 54.840 0.075 0.000 0.757 306 L CB -0.528 41.590 42.059 0.098 0.000 0.899 306 L HN 1.072 nan 8.230 nan 0.000 0.434 307 G N -1.396 107.394 108.800 -0.017 0.000 3.088 307 G HA2 0.412 4.351 3.960 -0.035 0.000 0.212 307 G HA3 0.412 4.351 3.960 -0.035 0.000 0.212 307 G C 0.754 175.444 174.900 -0.349 0.000 1.173 307 G CA 0.513 45.564 45.100 -0.082 0.000 0.779 307 G HN 0.550 nan 8.290 nan 0.000 0.540 308 G N -0.261 108.208 108.800 -0.553 0.000 2.348 308 G HA2 0.098 4.037 3.960 -0.035 0.000 0.199 308 G HA3 0.098 4.037 3.960 -0.035 0.000 0.199 308 G C -0.656 173.832 174.900 -0.687 0.000 1.235 308 G CA -0.085 44.727 45.100 -0.480 0.000 1.264 308 G HN 1.119 nan 8.290 nan 0.000 0.543 309 Q N -0.237 119.273 119.800 -0.483 0.000 2.309 309 Q HA 0.728 5.047 4.340 -0.035 0.000 0.273 309 Q C -0.979 175.005 176.000 -0.027 0.000 1.040 309 Q CA -1.066 54.579 55.803 -0.265 0.000 0.834 309 Q CB 2.242 30.920 28.738 -0.100 0.000 1.345 309 Q HN 0.910 nan 8.270 nan 0.000 0.414 310 I N 0.366 121.059 120.570 0.206 0.000 2.797 310 I HA 0.747 4.895 4.170 -0.035 0.000 0.307 310 I C 0.232 176.427 176.117 0.130 0.000 1.033 310 I CA -1.410 59.990 61.300 0.167 0.000 1.071 310 I CB 2.069 40.175 38.000 0.176 0.000 1.255 310 I HN 0.781 nan 8.210 nan 0.000 0.445 311 G N 1.374 110.234 108.800 0.099 0.000 2.356 311 G HA2 0.624 4.563 3.960 -0.035 0.000 0.322 311 G HA3 0.624 4.563 3.960 -0.035 0.000 0.322 311 G C -0.536 174.448 174.900 0.139 0.000 1.125 311 G CA -0.310 44.856 45.100 0.109 0.000 0.885 311 G HN 0.715 nan 8.290 nan 0.000 0.467 312 T N -1.012 113.668 114.554 0.209 0.000 2.893 312 T HA 0.638 4.967 4.350 -0.035 0.000 0.291 312 T C -1.321 173.625 174.700 0.410 0.000 1.028 312 T CA -0.837 61.431 62.100 0.280 0.000 0.995 312 T CB 2.042 71.065 68.868 0.257 0.000 1.051 312 T HN 0.276 nan 8.240 nan 0.000 0.470 313 F N 2.429 122.513 119.950 0.224 0.000 2.366 313 F HA 0.766 5.272 4.527 -0.035 0.000 0.366 313 F C -0.499 175.465 175.800 0.273 0.000 1.096 313 F CA -1.790 56.335 58.000 0.209 0.000 1.060 313 F CB 0.305 39.361 39.000 0.094 0.000 1.282 313 F HN 1.086 nan 8.300 nan 0.000 0.450 314 A N 6.233 129.253 122.820 0.335 0.000 2.547 314 A HA 0.594 4.893 4.320 -0.035 0.000 0.297 314 A C -0.141 177.525 177.584 0.137 0.000 1.056 314 A CA -0.518 51.632 52.037 0.188 0.000 0.688 314 A CB 0.916 20.134 19.000 0.362 0.000 1.282 314 A HN 0.654 nan 8.150 nan 0.000 0.400 315 I N 0.867 121.470 120.570 0.055 0.000 2.400 315 I HA -0.045 4.104 4.170 -0.035 0.000 0.248 315 I C 1.125 177.302 176.117 0.099 0.000 1.109 315 I CA 0.410 61.764 61.300 0.089 0.000 1.425 315 I CB -0.019 38.035 38.000 0.091 0.000 1.094 315 I HN 0.630 nan 8.210 nan 0.000 0.425 316 N N -0.164 118.586 118.700 0.084 0.000 2.320 316 N HA 0.132 4.851 4.740 -0.035 0.000 0.263 316 N C 0.055 175.742 175.510 0.296 0.000 1.285 316 N CA 0.115 53.235 53.050 0.117 0.000 0.945 316 N CB 1.210 39.709 38.487 0.020 0.000 1.187 316 N HN -0.015 nan 8.380 nan 0.000 0.545 317 F N -0.220 119.782 119.950 0.087 0.000 1.964 317 F HA 0.263 4.770 4.527 -0.034 0.000 0.217 317 F C 0.396 176.309 175.800 0.189 0.000 1.267 317 F CA -0.180 57.909 58.000 0.148 0.000 1.271 317 F CB -0.240 38.806 39.000 0.076 0.000 1.937 317 F HN 0.173 nan 8.300 nan 0.000 0.147 318 S N 2.409 118.225 115.700 0.194 0.000 2.549 318 S HA 0.550 4.999 4.470 -0.035 0.000 0.283 318 S C -0.725 173.922 174.600 0.078 0.000 1.320 318 S CA -0.262 57.976 58.200 0.063 0.000 1.058 318 S CB 0.005 63.262 63.200 0.096 0.000 0.882 318 S HN 0.477 nan 8.310 nan 0.000 0.498 319 R N 1.790 122.324 120.500 0.056 0.000 2.765 319 R HA 0.457 4.775 4.340 -0.035 0.000 0.277 319 R C -3.578 172.718 176.300 -0.008 0.000 1.028 319 R CA -1.744 54.357 56.100 0.003 0.000 0.860 319 R CB 0.400 30.668 30.300 -0.053 0.000 1.270 319 R HN 0.280 nan 8.270 nan 0.000 0.484 320 P HA 0.158 nan 4.420 nan 0.000 0.281 320 P C -0.257 177.014 177.300 -0.048 0.000 1.249 320 P CA -0.399 62.658 63.100 -0.072 0.000 0.810 320 P CB 1.645 33.295 31.700 -0.083 0.000 1.008 321 A N 2.198 124.995 122.820 -0.039 0.000 2.251 321 A HA 0.182 4.481 4.320 -0.035 0.000 0.209 321 A C 2.127 179.712 177.584 0.001 0.000 1.187 321 A CA 1.040 53.097 52.037 0.033 0.000 0.823 321 A CB -1.303 17.720 19.000 0.040 0.000 0.846 321 A HN 0.618 nan 8.150 nan 0.000 0.486 322 G N -0.148 108.629 108.800 -0.039 0.000 2.450 322 G HA2 -0.237 3.702 3.960 -0.035 0.000 0.220 322 G HA3 -0.237 3.702 3.960 -0.035 0.000 0.220 322 G C 1.465 176.353 174.900 -0.021 0.000 1.130 322 G CA 1.175 46.256 45.100 -0.032 0.000 0.760 322 G HN 0.551 nan 8.290 nan 0.000 0.557 323 Q N -0.173 119.599 119.800 -0.047 0.000 2.079 323 Q HA 0.027 4.345 4.340 -0.035 0.000 0.200 323 Q C 2.813 178.812 176.000 -0.001 0.000 0.974 323 Q CA 1.018 56.794 55.803 -0.045 0.000 0.840 323 Q CB -0.501 28.182 28.738 -0.092 0.000 0.898 323 Q HN 0.314 nan 8.270 nan 0.000 0.430 324 V N 0.503 120.421 119.914 0.007 0.000 2.332 324 V HA -0.277 3.822 4.120 -0.035 0.000 0.248 324 V C 1.999 178.191 176.094 0.163 0.000 1.055 324 V CA 1.698 64.072 62.300 0.122 0.000 1.038 324 V CB -0.407 31.520 31.823 0.174 0.000 0.651 324 V HN 0.367 nan 8.190 nan 0.000 0.450 325 I N -0.016 120.627 120.570 0.122 0.000 2.202 325 I HA -0.208 3.941 4.170 -0.035 0.000 0.242 325 I C 2.603 178.828 176.117 0.179 0.000 1.091 325 I CA 1.458 62.848 61.300 0.151 0.000 1.368 325 I CB -0.530 37.525 38.000 0.091 0.000 1.058 325 I HN 0.284 nan 8.210 nan 0.000 0.410 326 A N 0.029 122.914 122.820 0.108 0.000 1.972 326 A HA -0.287 4.012 4.320 -0.035 0.000 0.219 326 A C 2.206 179.879 177.584 0.149 0.000 1.169 326 A CA 1.926 54.042 52.037 0.133 0.000 0.635 326 A CB -0.601 18.434 19.000 0.059 0.000 0.810 326 A HN 0.458 nan 8.150 nan 0.000 0.446 327 Q N -1.363 118.472 119.800 0.058 0.000 2.084 327 Q HA -0.220 4.099 4.340 -0.035 0.000 0.202 327 Q C 1.839 177.622 176.000 -0.362 0.000 0.978 327 Q CA 2.265 57.984 55.803 -0.140 0.000 0.844 327 Q CB -0.621 28.087 28.738 -0.050 0.000 0.898 327 Q HN 0.694 nan 8.270 nan 0.000 0.426 328 Y N -0.244 119.922 120.300 -0.222 0.000 2.181 328 Y HA -0.268 4.259 4.550 -0.037 0.000 0.288 328 Y C 2.025 177.967 175.900 0.070 0.000 1.146 328 Y CA 1.838 59.878 58.100 -0.100 0.000 1.164 328 Y CB -0.831 37.658 38.460 0.049 0.000 0.982 328 Y HN 0.362 nan 8.280 nan 0.000 0.515 329 Y N 1.463 121.741 120.300 -0.036 0.000 2.102 329 Y HA -0.305 4.231 4.550 -0.024 0.000 0.280 329 Y C 2.151 178.023 175.900 -0.046 0.000 1.178 329 Y CA 2.416 60.478 58.100 -0.063 0.000 1.146 329 Y CB -0.419 38.050 38.460 0.014 0.000 0.968 329 Y HN 0.199 nan 8.280 nan 0.000 0.504 330 E N -0.382 119.719 120.200 -0.166 0.000 2.047 330 E HA -0.156 4.173 4.350 -0.035 0.000 0.191 330 E C 2.182 178.877 176.600 0.159 0.000 0.987 330 E CA 1.072 57.391 56.400 -0.136 0.000 0.799 330 E CB -0.781 28.951 29.700 0.053 0.000 0.752 330 E HN 0.441 nan 8.360 nan 0.000 0.449 331 F N 1.204 121.179 119.950 0.043 0.000 2.091 331 F HA -0.164 4.343 4.527 -0.033 0.000 0.299 331 F C 2.468 178.215 175.800 -0.088 0.000 1.103 331 F CA 0.718 58.749 58.000 0.051 0.000 1.228 331 F CB -1.141 37.853 39.000 -0.010 0.000 0.984 331 F HN 0.001 nan 8.300 nan 0.000 0.477 332 L N -0.037 121.134 121.223 -0.086 0.000 2.072 332 L HA -0.147 4.172 4.340 -0.035 0.000 0.205 332 L C 2.686 179.475 176.870 -0.135 0.000 1.079 332 L CA 1.270 56.001 54.840 -0.181 0.000 0.752 332 L CB -0.427 41.426 42.059 -0.343 0.000 0.906 332 L HN 0.158 nan 8.230 nan 0.000 0.436 333 R N -0.043 120.320 120.500 -0.229 0.000 2.153 333 R HA -0.076 4.242 4.340 -0.035 0.000 0.218 333 R C 1.824 178.036 176.300 -0.146 0.000 1.072 333 R CA 0.959 56.923 56.100 -0.226 0.000 0.990 333 R CB -0.174 29.867 30.300 -0.433 0.000 0.889 333 R HN 0.324 nan 8.270 nan 0.000 0.452 334 L N 0.344 121.502 121.223 -0.107 0.000 2.269 334 L HA 0.271 4.590 4.340 -0.035 0.000 0.200 334 L C 1.261 178.151 176.870 0.033 0.000 1.069 334 L CA 0.569 55.364 54.840 -0.075 0.000 0.804 334 L CB -0.628 41.294 42.059 -0.228 0.000 0.987 334 L HN 0.528 nan 8.230 nan 0.000 0.468 335 G N 0.463 109.333 108.800 0.115 0.000 2.692 335 G HA2 -0.334 3.605 3.960 -0.035 0.000 0.248 335 G HA3 -0.334 3.605 3.960 -0.035 0.000 0.248 335 G C 0.467 175.446 174.900 0.131 0.000 1.340 335 G CA 0.368 45.525 45.100 0.094 0.000 0.896 335 G HN 0.248 nan 8.290 nan 0.000 0.570 336 R N 0.086 120.661 120.500 0.125 0.000 2.092 336 R HA -0.031 4.288 4.340 -0.035 0.000 0.231 336 R C 2.581 178.960 176.300 0.132 0.000 1.119 336 R CA 1.673 57.899 56.100 0.209 0.000 0.970 336 R CB -0.256 30.176 30.300 0.221 0.000 0.864 336 R HN 0.745 nan 8.270 nan 0.000 0.440 337 E N 0.273 120.522 120.200 0.082 0.000 2.031 337 E HA -0.157 4.172 4.350 -0.035 0.000 0.193 337 E C 2.038 178.645 176.600 0.012 0.000 0.994 337 E CA 1.463 57.893 56.400 0.051 0.000 0.800 337 E CB -0.196 29.524 29.700 0.034 0.000 0.752 337 E HN 0.391 nan 8.360 nan 0.000 0.447 338 G N -0.455 108.335 108.800 -0.016 0.000 2.402 338 G HA2 -0.262 3.677 3.960 -0.035 0.000 0.216 338 G HA3 -0.262 3.677 3.960 -0.035 0.000 0.216 338 G C 1.202 176.001 174.900 -0.168 0.000 1.162 338 G CA 0.866 45.911 45.100 -0.091 0.000 0.777 338 G HN 0.305 nan 8.290 nan 0.000 0.539 339 Y N 1.312 121.415 120.300 -0.329 0.000 2.274 339 Y HA -0.094 4.435 4.550 -0.034 0.000 0.290 339 Y C 3.307 178.998 175.900 -0.348 0.000 1.145 339 Y CA 1.718 59.479 58.100 -0.565 0.000 1.203 339 Y CB -0.304 37.204 38.460 -1.587 0.000 0.984 339 Y HN 0.147 nan 8.280 nan 0.000 0.533 340 T N -0.507 114.028 114.554 -0.031 0.000 2.777 340 T HA -0.152 4.177 4.350 -0.035 0.000 0.266 340 T C 1.792 176.542 174.700 0.083 0.000 1.040 340 T CA 1.484 63.658 62.100 0.125 0.000 1.141 340 T CB -0.120 68.850 68.868 0.170 0.000 0.868 340 T HN 0.221 nan 8.240 nan 0.000 0.444 341 K N 0.508 120.920 120.400 0.021 0.000 2.057 341 K HA -0.009 4.290 4.320 -0.035 0.000 0.206 341 K C 2.292 178.885 176.600 -0.011 0.000 1.050 341 K CA 0.772 57.060 56.287 0.003 0.000 0.935 341 K CB -0.403 32.082 32.500 -0.026 0.000 0.715 341 K HN 0.092 nan 8.250 nan 0.000 0.439 342 V N 1.571 121.448 119.914 -0.062 0.000 2.261 342 V HA -0.259 3.840 4.120 -0.035 0.000 0.246 342 V C 2.306 178.415 176.094 0.025 0.000 1.047 342 V CA 1.647 63.901 62.300 -0.078 0.000 1.015 342 V CB -0.435 31.269 31.823 -0.198 0.000 0.642 342 V HN 0.343 nan 8.190 nan 0.000 0.446 343 Q N -0.152 119.712 119.800 0.106 0.000 2.124 343 Q HA -0.196 4.123 4.340 -0.035 0.000 0.202 343 Q C 2.022 178.186 176.000 0.274 0.000 0.977 343 Q CA 1.665 57.596 55.803 0.213 0.000 0.850 343 Q CB -0.864 28.086 28.738 0.354 0.000 0.901 343 Q HN 0.703 nan 8.270 nan 0.000 0.429 344 N N 0.765 119.603 118.700 0.230 0.000 2.069 344 N HA -0.160 4.558 4.740 -0.035 0.000 0.191 344 N C 1.681 177.289 175.510 0.164 0.000 1.031 344 N CA 1.733 54.912 53.050 0.215 0.000 0.852 344 N CB -0.176 38.380 38.487 0.115 0.000 1.018 344 N HN 0.323 nan 8.380 nan 0.000 0.423 345 A N -0.222 122.647 122.820 0.082 0.000 1.940 345 A HA -0.158 4.141 4.320 -0.035 0.000 0.219 345 A C 2.279 179.888 177.584 0.042 0.000 1.176 345 A CA 1.921 53.978 52.037 0.033 0.000 0.631 345 A CB -0.761 18.228 19.000 -0.018 0.000 0.814 345 A HN 0.300 nan 8.150 nan 0.000 0.446 346 S N -1.456 114.272 115.700 0.046 0.000 2.368 346 S HA -0.129 4.320 4.470 -0.035 0.000 0.224 346 S C 1.799 176.383 174.600 -0.027 0.000 1.029 346 S CA 1.457 59.662 58.200 0.009 0.000 0.988 346 S CB -0.545 62.662 63.200 0.012 0.000 0.838 346 S HN 0.664 nan 8.310 nan 0.000 0.462 347 Y N 2.231 122.550 120.300 0.032 0.000 2.181 347 Y HA -0.129 4.400 4.550 -0.035 0.000 0.288 347 Y C 2.669 178.580 175.900 0.018 0.000 1.146 347 Y CA 1.089 59.195 58.100 0.010 0.000 1.164 347 Y CB -0.551 37.906 38.460 -0.005 0.000 0.982 347 Y HN 0.312 nan 8.280 nan 0.000 0.515 348 Q N -0.739 119.161 119.800 0.167 0.000 2.124 348 Q HA -0.167 4.152 4.340 -0.035 0.000 0.202 348 Q C 2.346 178.396 176.000 0.084 0.000 0.977 348 Q CA 1.843 57.702 55.803 0.094 0.000 0.850 348 Q CB -0.413 28.350 28.738 0.041 0.000 0.901 348 Q HN 0.325 nan 8.270 nan 0.000 0.429 349 V N 0.925 120.876 119.914 0.063 0.000 2.307 349 V HA -0.280 3.819 4.120 -0.035 0.000 0.245 349 V C 2.277 178.447 176.094 0.127 0.000 1.045 349 V CA 1.868 64.206 62.300 0.064 0.000 1.024 349 V CB -0.991 30.839 31.823 0.011 0.000 0.651 349 V HN 0.414 nan 8.190 nan 0.000 0.449 350 A N -0.021 122.864 122.820 0.109 0.000 1.877 350 A HA -0.130 4.169 4.320 -0.035 0.000 0.216 350 A C 2.413 180.039 177.584 0.069 0.000 1.186 350 A CA 2.196 54.290 52.037 0.095 0.000 0.620 350 A CB -0.839 18.191 19.000 0.050 0.000 0.822 350 A HN 0.575 nan 8.150 nan 0.000 0.443 351 A N -1.562 121.308 122.820 0.083 0.000 1.902 351 A HA -0.082 4.217 4.320 -0.035 0.000 0.217 351 A C 2.133 179.728 177.584 0.018 0.000 1.181 351 A CA 1.684 53.743 52.037 0.037 0.000 0.623 351 A CB -0.820 18.214 19.000 0.056 0.000 0.818 351 A HN 0.722 nan 8.150 nan 0.000 0.443 352 Y N 0.537 120.804 120.300 -0.054 0.000 2.070 352 Y HA -0.214 4.315 4.550 -0.035 0.000 0.280 352 Y C 2.023 177.864 175.900 -0.099 0.000 1.148 352 Y CA 1.906 59.961 58.100 -0.075 0.000 1.125 352 Y CB -0.549 37.872 38.460 -0.065 0.000 0.975 352 Y HN 0.216 nan 8.280 nan 0.000 0.492 353 L N -0.260 120.887 121.223 -0.126 0.000 2.013 353 L HA -0.330 3.989 4.340 -0.035 0.000 0.212 353 L C 2.788 179.491 176.870 -0.278 0.000 1.073 353 L CA 1.472 56.181 54.840 -0.218 0.000 0.753 353 L CB -1.122 40.920 42.059 -0.028 0.000 0.890 353 L HN 0.409 nan 8.230 nan 0.000 0.432 354 A N -0.103 122.594 122.820 -0.205 0.000 1.892 354 A HA -0.281 4.018 4.320 -0.035 0.000 0.218 354 A C 1.884 179.161 177.584 -0.512 0.000 1.188 354 A CA 2.333 54.176 52.037 -0.323 0.000 0.631 354 A CB -0.671 18.152 19.000 -0.295 0.000 0.822 354 A HN 0.404 nan 8.150 nan 0.000 0.447 355 D N -0.493 119.665 120.400 -0.403 0.000 2.117 355 D HA -0.097 4.522 4.640 -0.035 0.000 0.197 355 D C 2.034 178.120 176.300 -0.357 0.000 0.987 355 D CA 1.205 54.987 54.000 -0.364 0.000 0.829 355 D CB -0.222 40.429 40.800 -0.248 0.000 0.961 355 D HN 0.424 nan 8.370 nan 0.000 0.460 356 E N 0.309 120.234 120.200 -0.458 0.000 2.047 356 E HA -0.054 4.275 4.350 -0.035 0.000 0.191 356 E C 2.468 178.868 176.600 -0.334 0.000 0.987 356 E CA 0.235 56.374 56.400 -0.436 0.000 0.799 356 E CB -0.260 29.049 29.700 -0.652 0.000 0.752 356 E HN 0.362 nan 8.360 nan 0.000 0.449 357 I N 1.300 121.639 120.570 -0.386 0.000 2.335 357 I HA -0.268 3.881 4.170 -0.035 0.000 0.251 357 I C 2.305 178.407 176.117 -0.024 0.000 1.129 357 I CA 1.077 62.148 61.300 -0.383 0.000 1.402 357 I CB -0.228 37.426 38.000 -0.576 0.000 1.069 357 I HN -0.007 nan 8.210 nan 0.000 0.424 358 A N 0.300 123.108 122.820 -0.020 0.000 2.067 358 A HA -0.165 4.133 4.320 -0.035 0.000 0.219 358 A C 2.144 179.770 177.584 0.071 0.000 1.158 358 A CA 1.253 53.386 52.037 0.159 0.000 0.661 358 A CB -0.334 18.580 19.000 -0.143 0.000 0.801 358 A HN 0.355 nan 8.150 nan 0.000 0.452 359 K N -0.608 119.778 120.400 -0.023 0.000 2.426 359 K HA 0.265 4.564 4.320 -0.035 0.000 0.193 359 K C 0.888 177.481 176.600 -0.012 0.000 1.028 359 K CA 0.296 56.563 56.287 -0.034 0.000 1.047 359 K CB 0.061 32.520 32.500 -0.068 0.000 0.821 359 K HN 0.447 nan 8.250 nan 0.000 0.513 360 L N -0.672 120.572 121.223 0.035 0.000 2.664 360 L HA 0.250 4.569 4.340 -0.035 0.000 0.233 360 L C 0.835 177.741 176.870 0.061 0.000 1.113 360 L CA -0.376 54.519 54.840 0.092 0.000 0.896 360 L CB 0.820 42.975 42.059 0.160 0.000 1.163 360 L HN 0.098 nan 8.230 nan 0.000 0.497 361 G N -0.085 108.564 108.800 -0.252 0.000 2.559 361 G HA2 0.401 4.340 3.960 -0.035 0.000 0.291 361 G HA3 0.401 4.340 3.960 -0.035 0.000 0.291 361 G C -3.050 171.305 174.900 -0.908 0.000 1.424 361 G CA -0.480 44.198 45.100 -0.703 0.000 0.786 361 G HN -0.330 nan 8.290 nan 0.000 0.485 362 P HA 0.400 nan 4.420 nan 0.000 0.251 362 P C -1.542 175.605 177.300 -0.256 0.000 1.718 362 P CA -0.246 62.641 63.100 -0.355 0.000 1.119 362 P CB -0.071 31.511 31.700 -0.197 0.000 1.762 363 Y N -0.147 120.188 120.300 0.058 0.000 2.468 363 Y HA 0.467 4.996 4.550 -0.035 0.000 0.342 363 Y C 0.859 176.750 175.900 -0.015 0.000 1.021 363 Y CA -1.496 56.601 58.100 -0.005 0.000 1.079 363 Y CB 1.871 40.242 38.460 -0.149 0.000 1.226 363 Y HN 0.275 nan 8.280 nan 0.000 0.460 364 E N 2.419 122.678 120.200 0.098 0.000 2.145 364 E HA 0.392 4.720 4.350 -0.035 0.000 0.270 364 E C -1.685 174.887 176.600 -0.047 0.000 0.906 364 E CA -0.541 55.910 56.400 0.084 0.000 0.761 364 E CB 0.732 30.471 29.700 0.064 0.000 1.116 364 E HN 0.458 nan 8.360 nan 0.000 0.408 365 F N 4.186 124.216 119.950 0.134 0.000 2.394 365 F HA 0.293 4.798 4.527 -0.036 0.000 0.340 365 F C 1.101 176.966 175.800 0.109 0.000 1.105 365 F CA -0.253 57.824 58.000 0.128 0.000 1.124 365 F CB 0.896 39.939 39.000 0.071 0.000 1.145 365 F HN 0.533 nan 8.300 nan 0.000 0.505 366 I N 0.609 121.326 120.570 0.245 0.000 3.616 366 I HA 0.101 4.249 4.170 -0.035 0.000 0.296 366 I C 0.048 176.301 176.117 0.227 0.000 1.226 366 I CA 0.594 62.020 61.300 0.209 0.000 1.394 366 I CB 0.734 38.825 38.000 0.150 0.000 1.171 366 I HN 0.466 nan 8.210 nan 0.000 0.442 367 C N 0.628 120.069 119.300 0.235 0.000 2.608 367 C HA 0.487 4.926 4.460 -0.035 0.000 0.325 367 C C 0.867 175.978 174.990 0.202 0.000 1.147 367 C CA -0.204 58.912 59.018 0.164 0.000 1.359 367 C CB 1.000 28.800 27.740 0.101 0.000 1.912 367 C HN 0.490 nan 8.230 nan 0.000 0.466 368 T N 0.001 114.615 114.554 0.101 0.000 3.288 368 T HA 0.410 4.738 4.350 -0.035 0.000 0.293 368 T C 1.029 175.739 174.700 0.016 0.000 1.008 368 T CA 0.747 62.866 62.100 0.031 0.000 0.929 368 T CB 0.044 68.857 68.868 -0.091 0.000 1.152 368 T HN 2.219 nan 8.240 nan 0.000 0.517 369 G N 1.740 110.568 108.800 0.047 0.000 2.176 369 G HA2 -0.243 3.695 3.960 -0.035 0.000 0.252 369 G HA3 -0.243 3.695 3.960 -0.035 0.000 0.252 369 G C -0.097 174.914 174.900 0.185 0.000 1.024 369 G CA -0.493 44.665 45.100 0.097 0.000 0.755 369 G HN 0.650 nan 8.290 nan 0.000 0.507 370 R N 0.054 120.601 120.500 0.078 0.000 2.254 370 R HA 0.514 4.833 4.340 -0.035 0.000 0.318 370 R C -1.037 175.192 176.300 -0.118 0.000 1.031 370 R CA -2.229 53.868 56.100 -0.004 0.000 0.905 370 R CB 0.983 31.270 30.300 -0.022 0.000 1.050 370 R HN 0.081 nan 8.270 nan 0.000 0.456 371 P HA -0.107 nan 4.420 nan 0.000 0.226 371 P C -0.021 177.167 177.300 -0.187 0.000 1.153 371 P CA 0.938 63.595 63.100 -0.737 0.000 0.777 371 P CB 0.260 31.308 31.700 -1.087 0.000 0.794 372 D N -0.528 119.835 120.400 -0.061 0.000 2.355 372 D HA -0.081 4.537 4.640 -0.035 0.000 0.218 372 D C 1.256 177.727 176.300 0.286 0.000 1.004 372 D CA 0.625 54.695 54.000 0.116 0.000 0.880 372 D CB -0.233 40.602 40.800 0.058 0.000 0.911 372 D HN 0.250 nan 8.370 nan 0.000 0.528 373 E N -0.310 119.952 120.200 0.105 0.000 2.453 373 E HA 0.361 4.690 4.350 -0.035 0.000 0.211 373 E C 0.896 177.260 176.600 -0.393 0.000 0.897 373 E CA 0.220 56.678 56.400 0.096 0.000 1.063 373 E CB 1.412 31.128 29.700 0.026 0.000 1.080 373 E HN 0.316 nan 8.360 nan 0.000 0.512 374 G N 1.135 109.440 108.800 -0.824 0.000 2.392 374 G HA2 0.228 4.167 3.960 -0.035 0.000 0.260 374 G HA3 0.228 4.167 3.960 -0.035 0.000 0.260 374 G C -1.304 173.066 174.900 -0.883 0.000 1.226 374 G CA -0.589 43.644 45.100 -1.445 0.000 0.913 374 G HN 0.094 nan 8.290 nan 0.000 0.483 375 I N -1.585 118.634 120.570 -0.584 0.000 3.062 375 I HA 0.715 4.864 4.170 -0.035 0.000 0.318 375 I C -2.427 173.467 176.117 -0.372 0.000 1.026 375 I CA -2.743 58.300 61.300 -0.429 0.000 1.096 375 I CB 2.173 39.954 38.000 -0.365 0.000 1.348 375 I HN 0.104 nan 8.210 nan 0.000 0.543 376 P HA 0.234 nan 4.420 nan 0.000 0.241 376 P C -1.054 176.150 177.300 -0.160 0.000 1.760 376 P CA 0.223 63.023 63.100 -0.500 0.000 1.081 376 P CB -0.147 31.212 31.700 -0.569 0.000 1.975 377 A N 1.431 124.190 122.820 -0.102 0.000 2.435 377 A HA 0.650 4.949 4.320 -0.035 0.000 0.304 377 A C -0.759 176.841 177.584 0.027 0.000 1.064 377 A CA -0.621 51.391 52.037 -0.043 0.000 0.727 377 A CB 1.536 20.497 19.000 -0.065 0.000 1.284 377 A HN 0.077 nan 8.150 nan 0.000 0.415 378 V N 0.270 120.229 119.914 0.075 0.000 2.483 378 V HA 0.622 4.721 4.120 -0.035 0.000 0.295 378 V C -0.318 175.903 176.094 0.210 0.000 1.035 378 V CA -0.484 61.923 62.300 0.179 0.000 0.896 378 V CB 1.190 33.137 31.823 0.207 0.000 0.986 378 V HN 1.081 nan 8.190 nan 0.000 0.447 379 C N 7.157 126.625 119.300 0.279 0.000 2.642 379 C HA 0.885 5.324 4.460 -0.035 0.000 0.344 379 C C -1.124 173.952 174.990 0.144 0.000 1.110 379 C CA -0.730 58.366 59.018 0.131 0.000 1.298 379 C CB 0.190 27.971 27.740 0.068 0.000 1.827 379 C HN 0.888 nan 8.230 nan 0.000 0.467 380 F N 3.854 123.616 119.950 -0.313 0.000 2.686 380 F HA 0.825 5.330 4.527 -0.036 0.000 0.311 380 F C -1.072 174.485 175.800 -0.404 0.000 1.128 380 F CA -0.969 56.712 58.000 -0.532 0.000 0.946 380 F CB 0.999 39.278 39.000 -1.201 0.000 1.336 380 F HN 0.655 nan 8.300 nan 0.000 0.457 381 K N 1.424 121.682 120.400 -0.237 0.000 2.433 381 K HA 0.747 5.046 4.320 -0.035 0.000 0.252 381 K C -1.429 175.187 176.600 0.026 0.000 1.015 381 K CA -1.018 55.147 56.287 -0.204 0.000 0.860 381 K CB 2.382 34.787 32.500 -0.159 0.000 1.359 381 K HN 0.816 nan 8.250 nan 0.000 0.452 382 L N 1.710 122.964 121.223 0.052 0.000 2.461 382 L HA 0.173 4.491 4.340 -0.035 0.000 0.272 382 L C 0.397 177.297 176.870 0.050 0.000 1.197 382 L CA -0.362 54.556 54.840 0.130 0.000 0.836 382 L CB 0.265 42.348 42.059 0.040 0.000 1.105 382 L HN 0.549 nan 8.230 nan 0.000 0.477 383 K N 1.598 122.025 120.400 0.045 0.000 2.448 383 K HA 0.019 4.317 4.320 -0.035 0.000 0.278 383 K C -0.601 175.995 176.600 -0.006 0.000 1.009 383 K CA -0.568 55.730 56.287 0.018 0.000 0.995 383 K CB 0.254 32.761 32.500 0.011 0.000 0.917 383 K HN 0.427 nan 8.250 nan 0.000 0.481 384 D N 1.562 121.958 120.400 -0.007 0.000 2.752 384 D HA -0.058 4.561 4.640 -0.035 0.000 0.225 384 D C 1.110 177.400 176.300 -0.017 0.000 1.104 384 D CA 1.488 55.480 54.000 -0.013 0.000 0.832 384 D CB 0.193 40.987 40.800 -0.009 0.000 1.161 384 D HN 0.789 nan 8.370 nan 0.000 0.505 385 G N 1.993 110.780 108.800 -0.022 0.000 2.198 385 G HA2 -0.315 3.623 3.960 -0.035 0.000 0.260 385 G HA3 -0.315 3.623 3.960 -0.035 0.000 0.260 385 G C 0.182 175.063 174.900 -0.033 0.000 1.025 385 G CA 0.470 45.556 45.100 -0.024 0.000 0.769 385 G HN 0.555 nan 8.290 nan 0.000 0.507 386 E N -0.043 120.131 120.200 -0.043 0.000 2.224 386 E HA 0.540 4.869 4.350 -0.035 0.000 0.265 386 E C -1.461 175.085 176.600 -0.090 0.000 0.878 386 E CA -0.839 55.525 56.400 -0.061 0.000 0.759 386 E CB 1.339 31.003 29.700 -0.060 0.000 1.164 386 E HN 0.068 nan 8.360 nan 0.000 0.414 387 D N 5.119 125.459 120.400 -0.100 0.000 2.420 387 D HA 0.266 4.884 4.640 -0.035 0.000 0.255 387 D C -1.829 174.373 176.300 -0.163 0.000 1.185 387 D CA -1.843 52.079 54.000 -0.130 0.000 0.904 387 D CB 1.434 42.184 40.800 -0.085 0.000 1.102 387 D HN 0.308 nan 8.370 nan 0.000 0.534 388 P HA 0.212 nan 4.420 nan 0.000 0.245 388 P C 0.744 177.915 177.300 -0.214 0.000 1.212 388 P CA 0.281 63.208 63.100 -0.290 0.000 0.774 388 P CB 0.366 31.745 31.700 -0.535 0.000 0.999 389 G N 0.079 108.762 108.800 -0.195 0.000 2.142 389 G HA2 -0.196 3.743 3.960 -0.035 0.000 0.225 389 G HA3 -0.196 3.743 3.960 -0.035 0.000 0.225 389 G C -0.275 174.685 174.900 0.100 0.000 1.015 389 G CA 0.106 45.190 45.100 -0.026 0.000 0.716 389 G HN 0.581 nan 8.290 nan 0.000 0.508 390 Y N -2.421 117.910 120.300 0.052 0.000 2.641 390 Y HA 0.767 5.296 4.550 -0.035 0.000 0.333 390 Y C -0.081 175.857 175.900 0.064 0.000 1.174 390 Y CA -0.938 57.200 58.100 0.063 0.000 1.057 390 Y CB 0.385 38.885 38.460 0.068 0.000 1.322 390 Y HN 0.749 nan 8.280 nan 0.000 0.457 391 T N -0.879 113.824 114.554 0.249 0.000 2.923 391 T HA 0.468 4.797 4.350 -0.035 0.000 0.281 391 T C 0.548 175.392 174.700 0.239 0.000 0.995 391 T CA -0.875 61.333 62.100 0.179 0.000 0.985 391 T CB 1.122 70.105 68.868 0.192 0.000 1.114 391 T HN 0.848 nan 8.240 nan 0.000 0.548 392 L N -0.238 121.004 121.223 0.031 0.000 2.156 392 L HA 0.020 4.339 4.340 -0.035 0.000 0.208 392 L C 2.378 179.175 176.870 -0.122 0.000 1.095 392 L CA 0.986 55.768 54.840 -0.096 0.000 0.770 392 L CB -0.641 41.215 42.059 -0.340 0.000 0.914 392 L HN 0.702 nan 8.230 nan 0.000 0.439 393 Y N 0.600 120.897 120.300 -0.004 0.000 2.081 393 Y HA -0.312 4.216 4.550 -0.036 0.000 0.280 393 Y C 2.528 178.440 175.900 0.020 0.000 1.163 393 Y CA 1.407 59.511 58.100 0.006 0.000 1.135 393 Y CB -0.715 37.755 38.460 0.016 0.000 0.970 393 Y HN 0.242 nan 8.280 nan 0.000 0.498 394 D N -0.173 120.360 120.400 0.221 0.000 2.133 394 D HA -0.182 4.437 4.640 -0.035 0.000 0.195 394 D C 2.228 178.557 176.300 0.049 0.000 0.997 394 D CA 1.369 55.455 54.000 0.142 0.000 0.840 394 D CB -0.617 40.292 40.800 0.183 0.000 0.947 394 D HN 0.265 nan 8.370 nan 0.000 0.452 395 L N 0.690 121.908 121.223 -0.008 0.000 2.056 395 L HA -0.096 4.223 4.340 -0.035 0.000 0.207 395 L C 2.293 179.095 176.870 -0.114 0.000 1.078 395 L CA 1.571 56.314 54.840 -0.163 0.000 0.749 395 L CB -0.792 41.108 42.059 -0.266 0.000 0.901 395 L HN -0.096 nan 8.230 nan 0.000 0.433 396 S N -0.974 114.697 115.700 -0.048 0.000 2.382 396 S HA -0.256 4.193 4.470 -0.035 0.000 0.228 396 S C 2.061 176.680 174.600 0.032 0.000 1.027 396 S CA 1.500 59.697 58.200 -0.005 0.000 0.991 396 S CB -0.389 62.822 63.200 0.018 0.000 0.823 396 S HN 0.667 nan 8.310 nan 0.000 0.469 397 E N 0.141 120.367 120.200 0.043 0.000 2.072 397 E HA -0.137 4.191 4.350 -0.035 0.000 0.191 397 E C 2.271 178.875 176.600 0.006 0.000 0.985 397 E CA 0.742 57.164 56.400 0.037 0.000 0.801 397 E CB -0.052 29.676 29.700 0.046 0.000 0.750 397 E HN 0.291 nan 8.360 nan 0.000 0.452 398 R N 0.335 120.823 120.500 -0.020 0.000 2.096 398 R HA -0.088 4.231 4.340 -0.035 0.000 0.235 398 R C 2.487 178.777 176.300 -0.016 0.000 1.127 398 R CA 0.706 56.774 56.100 -0.052 0.000 0.968 398 R CB -0.696 29.559 30.300 -0.076 0.000 0.861 398 R HN 0.342 nan 8.270 nan 0.000 0.440 399 L N 0.131 121.361 121.223 0.012 0.000 2.056 399 L HA -0.105 4.214 4.340 -0.035 0.000 0.207 399 L C 2.623 179.592 176.870 0.165 0.000 1.078 399 L CA 1.193 56.100 54.840 0.112 0.000 0.749 399 L CB -0.333 41.776 42.059 0.084 0.000 0.901 399 L HN 0.101 nan 8.230 nan 0.000 0.433 400 R N -0.121 120.437 120.500 0.097 0.000 2.159 400 R HA -0.154 4.165 4.340 -0.035 0.000 0.237 400 R C 2.112 178.430 176.300 0.030 0.000 1.131 400 R CA 1.087 57.230 56.100 0.072 0.000 0.982 400 R CB -0.264 30.065 30.300 0.048 0.000 0.868 400 R HN 0.382 nan 8.270 nan 0.000 0.453 401 L N -0.084 121.146 121.223 0.011 0.000 2.395 401 L HA -0.039 4.280 4.340 -0.035 0.000 0.218 401 L C 1.635 178.492 176.870 -0.021 0.000 1.130 401 L CA 0.741 55.564 54.840 -0.029 0.000 0.826 401 L CB 0.038 42.050 42.059 -0.078 0.000 0.941 401 L HN 0.070 nan 8.230 nan 0.000 0.451 402 R N -0.417 120.102 120.500 0.032 0.000 2.468 402 R HA 0.236 4.555 4.340 -0.035 0.000 0.280 402 R C 1.090 177.343 176.300 -0.079 0.000 0.963 402 R CA 0.646 56.773 56.100 0.045 0.000 1.083 402 R CB 0.846 31.256 30.300 0.183 0.000 1.200 402 R HN 0.347 nan 8.270 nan 0.000 0.541 403 G N 0.652 109.394 108.800 -0.097 0.000 2.234 403 G HA2 -0.233 3.706 3.960 -0.035 0.000 0.235 403 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.235 403 G C -0.267 174.478 174.900 -0.259 0.000 0.997 403 G CA -0.341 44.621 45.100 -0.230 0.000 0.623 403 G HN 0.278 nan 8.290 nan 0.000 0.514 404 W N 0.819 122.136 121.300 0.029 0.000 2.251 404 W HA 0.674 5.313 4.660 -0.034 0.000 0.329 404 W C 0.568 177.091 176.519 0.007 0.000 1.234 404 W CA -0.519 56.840 57.345 0.023 0.000 1.228 404 W CB 0.763 30.247 29.460 0.039 0.000 1.135 404 W HN 0.134 nan 8.180 nan 0.000 0.576 405 Q N 2.142 122.092 119.800 0.251 0.000 2.431 405 Q HA 0.417 4.736 4.340 -0.035 0.000 0.249 405 Q C -1.567 174.514 176.000 0.136 0.000 1.025 405 Q CA -0.336 55.559 55.803 0.154 0.000 0.835 405 Q CB 0.861 29.660 28.738 0.102 0.000 1.207 405 Q HN 0.376 nan 8.270 nan 0.000 0.490 406 V N 8.026 128.010 119.914 0.117 0.000 2.284 406 V HA 0.429 4.528 4.120 -0.035 0.000 0.274 406 V C -2.142 173.979 176.094 0.045 0.000 1.023 406 V CA -1.640 60.695 62.300 0.059 0.000 0.808 406 V CB 1.217 33.062 31.823 0.037 0.000 1.035 406 V HN 0.741 nan 8.190 nan 0.000 0.445 407 P HA 0.329 nan 4.420 nan 0.000 0.271 407 P C -0.585 176.739 177.300 0.040 0.000 1.216 407 P CA 0.115 63.301 63.100 0.144 0.000 0.771 407 P CB 1.565 33.419 31.700 0.256 0.000 0.864 408 A N 3.795 126.616 122.820 0.001 0.000 2.355 408 A HA 0.905 5.204 4.320 -0.035 0.000 0.324 408 A C -0.672 176.859 177.584 -0.089 0.000 1.117 408 A CA -0.510 51.348 52.037 -0.298 0.000 0.785 408 A CB 0.684 19.383 19.000 -0.502 0.000 1.254 408 A HN 0.586 nan 8.150 nan 0.000 0.453 409 F N -1.210 118.601 119.950 -0.231 0.000 2.877 409 F HA 0.730 5.236 4.527 -0.035 0.000 0.319 409 F C -0.155 175.587 175.800 -0.097 0.000 1.174 409 F CA -0.499 57.464 58.000 -0.061 0.000 0.903 409 F CB 0.883 39.877 39.000 -0.009 0.000 1.357 409 F HN 0.589 nan 8.300 nan 0.000 0.472 410 T N 0.248 114.942 114.554 0.234 0.000 2.907 410 T HA 0.698 5.027 4.350 -0.035 0.000 0.284 410 T C -0.395 174.380 174.700 0.126 0.000 1.004 410 T CA -0.789 61.361 62.100 0.083 0.000 1.063 410 T CB 1.453 70.375 68.868 0.090 0.000 0.992 410 T HN 0.762 nan 8.240 nan 0.000 0.483 411 L N 1.668 122.892 121.223 0.003 0.000 2.418 411 L HA 0.557 4.876 4.340 -0.035 0.000 0.265 411 L C 1.373 178.202 176.870 -0.069 0.000 1.143 411 L CA -0.695 54.132 54.840 -0.023 0.000 0.809 411 L CB 0.587 42.608 42.059 -0.063 0.000 1.124 411 L HN 1.003 nan 8.230 nan 0.000 0.456 412 G N -0.248 108.469 108.800 -0.139 0.000 2.510 412 G HA2 0.522 4.461 3.960 -0.035 0.000 0.280 412 G HA3 0.522 4.461 3.960 -0.035 0.000 0.280 412 G C 0.394 175.244 174.900 -0.083 0.000 1.386 412 G CA 0.166 45.194 45.100 -0.120 0.000 1.047 412 G HN 0.975 nan 8.290 nan 0.000 0.527 413 G N -0.330 108.435 108.800 -0.058 0.000 2.565 413 G HA2 -0.297 3.642 3.960 -0.035 0.000 0.295 413 G HA3 -0.297 3.642 3.960 -0.035 0.000 0.295 413 G C 0.819 175.698 174.900 -0.035 0.000 1.165 413 G CA 0.750 45.826 45.100 -0.040 0.000 0.977 413 G HN 0.718 nan 8.290 nan 0.000 0.546 414 E N 1.261 121.437 120.200 -0.040 0.000 2.463 414 E HA 0.484 4.813 4.350 -0.035 0.000 0.193 414 E C 1.586 178.161 176.600 -0.042 0.000 1.041 414 E CA 0.459 56.839 56.400 -0.034 0.000 0.879 414 E CB 0.433 30.115 29.700 -0.029 0.000 0.997 414 E HN 0.752 nan 8.360 nan 0.000 0.478 415 A N 0.815 123.601 122.820 -0.056 0.000 2.610 415 A HA 0.072 4.371 4.320 -0.035 0.000 0.286 415 A C 1.546 179.097 177.584 -0.054 0.000 1.306 415 A CA -0.136 51.862 52.037 -0.064 0.000 0.942 415 A CB -0.155 18.790 19.000 -0.093 0.000 1.112 415 A HN 0.124 nan 8.150 nan 0.000 0.527 416 T N -1.512 113.019 114.554 -0.037 0.000 3.043 416 T HA -0.082 4.246 4.350 -0.035 0.000 0.263 416 T C 1.228 175.922 174.700 -0.010 0.000 1.094 416 T CA 1.641 63.728 62.100 -0.023 0.000 1.127 416 T CB -0.295 68.563 68.868 -0.017 0.000 0.905 416 T HN 0.391 nan 8.240 nan 0.000 0.490 417 D N 0.114 120.505 120.400 -0.016 0.000 2.363 417 D HA 0.148 4.767 4.640 -0.035 0.000 0.226 417 D C 0.110 176.397 176.300 -0.022 0.000 1.020 417 D CA 0.220 54.214 54.000 -0.010 0.000 0.892 417 D CB -0.170 40.623 40.800 -0.013 0.000 0.900 417 D HN 0.489 nan 8.370 nan 0.000 0.531 418 I N 1.209 121.753 120.570 -0.044 0.000 2.307 418 I HA 0.162 4.310 4.170 -0.035 0.000 0.289 418 I C -0.495 175.545 176.117 -0.129 0.000 1.021 418 I CA -0.806 60.446 61.300 -0.081 0.000 1.224 418 I CB 1.814 39.761 38.000 -0.089 0.000 1.376 418 I HN -0.303 nan 8.210 nan 0.000 0.470 419 V N 7.668 127.483 119.914 -0.165 0.000 2.432 419 V HA 0.348 4.447 4.120 -0.035 0.000 0.275 419 V C 0.234 176.078 176.094 -0.415 0.000 1.043 419 V CA -0.499 61.624 62.300 -0.296 0.000 0.925 419 V CB 1.394 33.028 31.823 -0.314 0.000 0.985 419 V HN 0.538 nan 8.190 nan 0.000 0.466 420 V N 2.873 122.431 119.914 -0.592 0.000 3.046 420 V HA 0.737 4.836 4.120 -0.035 0.000 0.316 420 V C -0.494 175.059 176.094 -0.901 0.000 1.104 420 V CA -1.023 60.851 62.300 -0.710 0.000 1.006 420 V CB 2.133 33.579 31.823 -0.629 0.000 1.058 420 V HN 0.832 nan 8.190 nan 0.000 0.440 421 M N 2.985 121.995 119.600 -0.982 0.000 2.294 421 M HA 0.622 5.080 4.480 -0.035 0.000 0.335 421 M C -0.684 175.240 176.300 -0.627 0.000 1.079 421 M CA -0.629 54.158 55.300 -0.856 0.000 0.982 421 M CB 1.489 33.485 32.600 -1.008 0.000 1.651 421 M HN 0.943 nan 8.290 nan 0.000 0.437 422 R N 5.918 126.232 120.500 -0.311 0.000 2.513 422 R HA 0.622 4.941 4.340 -0.035 0.000 0.301 422 R C -1.978 174.307 176.300 -0.026 0.000 0.968 422 R CA -0.448 55.596 56.100 -0.093 0.000 0.872 422 R CB 1.222 31.564 30.300 0.071 0.000 1.177 422 R HN 0.822 nan 8.270 nan 0.000 0.444 423 I N 4.905 125.475 120.570 0.000 0.000 2.389 423 I HA 0.338 4.487 4.170 -0.035 0.000 0.288 423 I C -0.189 175.881 176.117 -0.079 0.000 0.999 423 I CA -0.819 60.462 61.300 -0.030 0.000 1.129 423 I CB 1.918 39.937 38.000 0.032 0.000 1.288 423 I HN 0.398 nan 8.210 nan 0.000 0.444 424 M N 5.387 124.886 119.600 -0.168 0.000 2.149 424 M HA 0.304 4.763 4.480 -0.035 0.000 0.342 424 M C -1.027 175.188 176.300 -0.141 0.000 1.068 424 M CA -0.397 54.779 55.300 -0.207 0.000 0.991 424 M CB 1.356 33.722 32.600 -0.390 0.000 1.596 424 M HN 0.579 nan 8.290 nan 0.000 0.439 425 C N 5.531 124.837 119.300 0.011 0.000 2.200 425 C HA 0.542 4.981 4.460 -0.035 0.000 0.328 425 C C 0.757 175.859 174.990 0.187 0.000 1.148 425 C CA -0.797 58.329 59.018 0.180 0.000 1.624 425 C CB -0.770 27.112 27.740 0.237 0.000 2.167 425 C HN 0.857 nan 8.230 nan 0.000 0.484 426 R N 2.416 122.992 120.500 0.127 0.000 2.923 426 R HA 0.591 4.910 4.340 -0.035 0.000 0.252 426 R C -0.106 176.234 176.300 0.067 0.000 1.130 426 R CA -0.840 55.283 56.100 0.038 0.000 1.043 426 R CB 0.821 31.038 30.300 -0.138 0.000 1.205 426 R HN 0.628 nan 8.270 nan 0.000 0.495 427 R N -0.076 120.427 120.500 0.004 0.000 2.486 427 R HA 0.062 4.381 4.340 -0.035 0.000 0.303 427 R C 0.303 176.545 176.300 -0.097 0.000 0.958 427 R CA 2.052 58.113 56.100 -0.065 0.000 1.077 427 R CB -0.178 30.073 30.300 -0.083 0.000 0.921 427 R HN 0.980 nan 8.270 nan 0.000 0.406 428 G N 3.950 112.605 108.800 -0.242 0.000 2.307 428 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.210 428 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.210 428 G C -0.130 174.673 174.900 -0.162 0.000 1.005 428 G CA -0.065 44.862 45.100 -0.288 0.000 0.634 428 G HN 0.588 nan 8.290 nan 0.000 0.496 429 F N 4.482 124.333 119.950 -0.165 0.000 2.652 429 F HA 0.568 5.073 4.527 -0.037 0.000 0.352 429 F C 0.539 176.373 175.800 0.057 0.000 1.259 429 F CA -1.114 56.839 58.000 -0.078 0.000 1.249 429 F CB -0.078 38.925 39.000 0.003 0.000 1.628 429 F HN 0.068 nan 8.300 nan 0.000 0.654 430 E N 2.879 123.036 120.200 -0.070 0.000 2.359 430 E HA 0.055 4.384 4.350 -0.035 0.000 0.255 430 E C 1.236 177.758 176.600 -0.128 0.000 1.191 430 E CA -0.450 55.929 56.400 -0.035 0.000 0.952 430 E CB 0.635 30.400 29.700 0.108 0.000 1.152 430 E HN 0.561 nan 8.360 nan 0.000 0.496 431 M N 1.198 120.720 119.600 -0.130 0.000 2.108 431 M HA -0.183 4.275 4.480 -0.035 0.000 0.261 431 M C 0.936 177.135 176.300 -0.169 0.000 1.066 431 M CA 1.800 56.991 55.300 -0.182 0.000 1.107 431 M CB -0.365 32.115 32.600 -0.200 0.000 1.356 431 M HN 0.332 nan 8.290 nan 0.000 0.406 432 D N -0.678 119.625 120.400 -0.163 0.000 2.149 432 D HA -0.150 4.468 4.640 -0.035 0.000 0.198 432 D C 1.850 177.989 176.300 -0.268 0.000 0.990 432 D CA 1.496 55.349 54.000 -0.245 0.000 0.839 432 D CB -0.439 40.150 40.800 -0.351 0.000 0.948 432 D HN 0.434 nan 8.370 nan 0.000 0.460 433 F N 1.238 121.134 119.950 -0.089 0.000 2.259 433 F HA -0.000 4.505 4.527 -0.036 0.000 0.298 433 F C 2.494 178.287 175.800 -0.012 0.000 1.088 433 F CA 0.718 58.758 58.000 0.066 0.000 1.358 433 F CB -0.484 38.608 39.000 0.155 0.000 1.040 433 F HN -0.086 nan 8.300 nan 0.000 0.505 434 A N -0.245 122.444 122.820 -0.218 0.000 1.898 434 A HA -0.153 4.146 4.320 -0.035 0.000 0.216 434 A C 2.197 179.796 177.584 0.025 0.000 1.181 434 A CA 1.435 53.373 52.037 -0.165 0.000 0.620 434 A CB -0.538 18.321 19.000 -0.235 0.000 0.819 434 A HN 0.183 nan 8.150 nan 0.000 0.442 435 E N -0.317 119.907 120.200 0.040 0.000 2.097 435 E HA -0.196 4.133 4.350 -0.035 0.000 0.196 435 E C 1.945 178.591 176.600 0.077 0.000 1.000 435 E CA 1.385 57.832 56.400 0.079 0.000 0.804 435 E CB -0.473 29.245 29.700 0.031 0.000 0.740 435 E HN 0.535 nan 8.360 nan 0.000 0.454 436 L N 0.532 121.825 121.223 0.116 0.000 2.056 436 L HA -0.082 4.237 4.340 -0.035 0.000 0.207 436 L C 2.292 179.302 176.870 0.234 0.000 1.078 436 L CA 1.361 56.333 54.840 0.221 0.000 0.749 436 L CB -0.695 41.561 42.059 0.327 0.000 0.901 436 L HN 0.157 nan 8.230 nan 0.000 0.433 437 L N -0.700 120.543 121.223 0.034 0.000 1.997 437 L HA -0.303 4.016 4.340 -0.035 0.000 0.216 437 L C 2.585 179.389 176.870 -0.111 0.000 1.074 437 L CA 2.292 56.879 54.840 -0.423 0.000 0.763 437 L CB -0.478 41.244 42.059 -0.562 0.000 0.890 437 L HN 0.401 nan 8.230 nan 0.000 0.434 438 L N -0.399 120.797 121.223 -0.043 0.000 2.042 438 L HA -0.272 4.047 4.340 -0.035 0.000 0.210 438 L C 2.498 179.404 176.870 0.060 0.000 1.076 438 L CA 1.525 56.347 54.840 -0.029 0.000 0.749 438 L CB -0.456 41.564 42.059 -0.065 0.000 0.893 438 L HN 0.349 nan 8.230 nan 0.000 0.432 439 E N -0.251 119.999 120.200 0.083 0.000 2.110 439 E HA -0.219 4.110 4.350 -0.035 0.000 0.193 439 E C 1.651 178.333 176.600 0.136 0.000 0.988 439 E CA 1.183 57.646 56.400 0.105 0.000 0.804 439 E CB 0.009 29.774 29.700 0.108 0.000 0.745 439 E HN 0.461 nan 8.360 nan 0.000 0.458 440 D N -0.469 120.029 120.400 0.164 0.000 2.194 440 D HA -0.115 4.504 4.640 -0.035 0.000 0.204 440 D C 1.562 177.949 176.300 0.145 0.000 0.964 440 D CA 0.645 54.757 54.000 0.186 0.000 0.846 440 D CB -0.097 40.898 40.800 0.326 0.000 0.962 440 D HN 0.169 nan 8.370 nan 0.000 0.490 441 Y N 2.103 122.396 120.300 -0.011 0.000 2.133 441 Y HA -0.151 4.377 4.550 -0.036 0.000 0.287 441 Y C 2.125 178.026 175.900 0.002 0.000 1.134 441 Y CA 1.532 59.617 58.100 -0.025 0.000 1.133 441 Y CB 0.054 38.481 38.460 -0.054 0.000 0.987 441 Y HN -0.195 nan 8.280 nan 0.000 0.502 442 K N -0.190 120.380 120.400 0.282 0.000 2.044 442 K HA -0.237 4.062 4.320 -0.035 0.000 0.210 442 K C 2.308 178.980 176.600 0.120 0.000 1.049 442 K CA 1.508 57.904 56.287 0.182 0.000 0.927 442 K CB -0.488 32.088 32.500 0.127 0.000 0.713 442 K HN 0.390 nan 8.250 nan 0.000 0.443 443 A N 0.963 123.849 122.820 0.111 0.000 1.930 443 A HA -0.145 4.154 4.320 -0.035 0.000 0.217 443 A C 2.226 179.869 177.584 0.099 0.000 1.175 443 A CA 1.802 53.901 52.037 0.104 0.000 0.627 443 A CB -0.497 18.562 19.000 0.099 0.000 0.815 443 A HN 0.187 nan 8.150 nan 0.000 0.443 444 S N 0.018 115.742 115.700 0.039 0.000 2.356 444 S HA -0.112 4.337 4.470 -0.035 0.000 0.223 444 S C 1.850 176.430 174.600 -0.034 0.000 1.032 444 S CA 1.452 59.641 58.200 -0.020 0.000 1.005 444 S CB -0.507 62.609 63.200 -0.141 0.000 0.867 444 S HN 0.513 nan 8.310 nan 0.000 0.449 445 L N 1.427 122.599 121.223 -0.084 0.000 1.989 445 L HA -0.196 4.123 4.340 -0.035 0.000 0.211 445 L C 2.664 179.555 176.870 0.036 0.000 1.071 445 L CA 1.505 56.291 54.840 -0.091 0.000 0.749 445 L CB -0.560 41.503 42.059 0.006 0.000 0.890 445 L HN 0.281 nan 8.230 nan 0.000 0.431 446 K N -0.572 119.879 120.400 0.085 0.000 2.074 446 K HA -0.283 4.016 4.320 -0.035 0.000 0.209 446 K C 2.267 178.950 176.600 0.139 0.000 1.048 446 K CA 2.066 58.416 56.287 0.104 0.000 0.926 446 K CB -0.303 32.265 32.500 0.113 0.000 0.713 446 K HN 0.204 nan 8.250 nan 0.000 0.444 447 Y N 1.117 121.460 120.300 0.071 0.000 2.263 447 Y HA -0.133 4.396 4.550 -0.035 0.000 0.292 447 Y C 1.931 177.950 175.900 0.197 0.000 1.130 447 Y CA 1.208 59.398 58.100 0.149 0.000 1.179 447 Y CB -0.017 38.487 38.460 0.074 0.000 0.998 447 Y HN 0.005 nan 8.280 nan 0.000 0.532 448 L N -1.058 120.307 121.223 0.236 0.000 2.042 448 L HA -0.261 4.058 4.340 -0.035 0.000 0.210 448 L C 2.795 179.739 176.870 0.124 0.000 1.076 448 L CA 1.735 56.677 54.840 0.170 0.000 0.749 448 L CB -0.782 41.325 42.059 0.079 0.000 0.893 448 L HN 0.216 nan 8.230 nan 0.000 0.432 449 S N -0.466 115.290 115.700 0.093 0.000 2.383 449 S HA -0.188 4.260 4.470 -0.035 0.000 0.227 449 S C 1.592 176.166 174.600 -0.043 0.000 1.026 449 S CA 1.490 59.722 58.200 0.055 0.000 0.981 449 S CB -0.205 63.030 63.200 0.058 0.000 0.818 449 S HN 0.399 nan 8.310 nan 0.000 0.472 450 D N 0.230 120.555 120.400 -0.125 0.000 2.269 450 D HA 0.017 4.636 4.640 -0.035 0.000 0.208 450 D C 0.018 175.927 176.300 -0.652 0.000 0.963 450 D CA 0.919 54.699 54.000 -0.367 0.000 0.864 450 D CB -0.171 40.360 40.800 -0.447 0.000 0.936 450 D HN 0.591 nan 8.370 nan 0.000 0.505 451 H N -1.127 117.816 119.070 -0.212 0.000 2.336 451 H HA 0.218 4.753 4.556 -0.035 0.000 0.230 451 H C -1.763 173.542 175.328 -0.039 0.000 1.426 451 H CA -1.332 54.620 56.048 -0.159 0.000 1.359 451 H CB 1.155 30.759 29.762 -0.265 0.000 1.555 451 H HN -0.041 nan 8.280 nan 0.000 0.512 452 P HA -0.132 nan 4.420 nan 0.000 0.225 452 P C 0.841 178.181 177.300 0.066 0.000 1.148 452 P CA 0.980 64.112 63.100 0.054 0.000 0.779 452 P CB 0.351 32.062 31.700 0.018 0.000 0.780 453 K N -0.448 119.991 120.400 0.065 0.000 2.442 453 K HA -0.007 4.292 4.320 -0.035 0.000 0.198 453 K C 1.797 178.446 176.600 0.081 0.000 1.042 453 K CA 0.615 56.940 56.287 0.064 0.000 0.958 453 K CB -0.525 32.009 32.500 0.056 0.000 0.766 453 K HN 0.232 nan 8.250 nan 0.000 0.474 454 L N 1.099 122.389 121.223 0.111 0.000 2.291 454 L HA -0.105 4.214 4.340 -0.035 0.000 0.214 454 L C 1.366 178.302 176.870 0.110 0.000 1.120 454 L CA 0.370 55.280 54.840 0.116 0.000 0.799 454 L CB -0.225 41.924 42.059 0.151 0.000 0.925 454 L HN 0.310 nan 8.230 nan 0.000 0.446 455 Q N 0.284 120.150 119.800 0.110 0.000 2.255 455 Q HA 0.142 4.461 4.340 -0.035 0.000 0.280 455 Q C 1.037 177.088 176.000 0.085 0.000 1.068 455 Q CA 0.921 56.792 55.803 0.114 0.000 0.911 455 Q CB 0.419 29.212 28.738 0.093 0.000 1.157 455 Q HN 0.360 nan 8.270 nan 0.000 0.380 456 G N 3.740 112.597 108.800 0.095 0.000 2.213 456 G HA2 -0.282 3.656 3.960 -0.035 0.000 0.236 456 G HA3 -0.282 3.656 3.960 -0.035 0.000 0.236 456 G C 0.598 175.522 174.900 0.040 0.000 0.991 456 G CA 0.277 45.417 45.100 0.068 0.000 0.629 456 G HN 0.695 nan 8.290 nan 0.000 0.517 457 I N 1.584 122.181 120.570 0.045 0.000 2.142 457 I HA 0.111 4.260 4.170 -0.035 0.000 0.240 457 I C 2.141 178.253 176.117 -0.008 0.000 1.078 457 I CA 1.285 62.597 61.300 0.021 0.000 1.343 457 I CB -0.405 37.615 38.000 0.034 0.000 1.046 457 I HN 0.439 nan 8.210 nan 0.000 0.405 458 A N 1.368 124.195 122.820 0.010 0.000 2.401 458 A HA 0.273 4.572 4.320 -0.035 0.000 0.259 458 A C 0.519 177.992 177.584 -0.186 0.000 1.103 458 A CA -0.167 51.853 52.037 -0.028 0.000 0.789 458 A CB 0.151 19.185 19.000 0.056 0.000 1.035 458 A HN 0.543 nan 8.150 nan 0.000 0.491 459 Q N 0.877 120.475 119.800 -0.337 0.000 1.936 459 Q HA 0.186 4.504 4.340 -0.035 0.000 0.196 459 Q C -0.359 175.273 176.000 -0.614 0.000 0.792 459 Q CA -0.367 55.021 55.803 -0.691 0.000 0.972 459 Q CB -0.025 28.488 28.738 -0.375 0.000 1.235 459 Q HN 0.632 nan 8.270 nan 0.000 0.419 460 Q N 1.907 121.500 119.800 -0.345 0.000 2.257 460 Q HA 0.300 4.619 4.340 -0.035 0.000 0.255 460 Q C -0.854 175.192 176.000 0.078 0.000 0.920 460 Q CA -0.174 55.565 55.803 -0.107 0.000 0.927 460 Q CB 0.998 29.725 28.738 -0.018 0.000 1.229 460 Q HN 0.073 nan 8.270 nan 0.000 0.433 461 N N 1.782 120.587 118.700 0.175 0.000 2.483 461 N HA 0.100 4.819 4.740 -0.035 0.000 0.264 461 N C -0.739 174.931 175.510 0.266 0.000 1.197 461 N CA 0.186 53.444 53.050 0.345 0.000 0.927 461 N CB 0.776 39.433 38.487 0.283 0.000 1.065 461 N HN 0.533 nan 8.380 nan 0.000 0.461 462 S N 1.393 117.274 115.700 0.302 0.000 2.585 462 S HA 0.127 4.576 4.470 -0.035 0.000 0.273 462 S C 0.278 175.002 174.600 0.206 0.000 1.339 462 S CA -0.543 57.804 58.200 0.245 0.000 1.028 462 S CB 0.274 63.618 63.200 0.239 0.000 0.906 462 S HN 0.410 nan 8.310 nan 0.000 0.528 463 F N 3.296 123.275 119.950 0.049 0.000 2.593 463 F HA 0.031 4.537 4.527 -0.036 0.000 0.393 463 F C 1.443 177.191 175.800 -0.087 0.000 1.037 463 F CA 0.133 58.140 58.000 0.011 0.000 1.195 463 F CB 0.295 39.320 39.000 0.042 0.000 1.034 463 F HN 0.632 nan 8.300 nan 0.000 0.552 464 K N 4.472 124.423 120.400 -0.749 0.000 2.402 464 K HA 0.084 4.383 4.320 -0.035 0.000 0.204 464 K C 0.549 176.635 176.600 -0.856 0.000 1.056 464 K CA 0.087 55.820 56.287 -0.923 0.000 1.069 464 K CB -0.055 31.563 32.500 -1.470 0.000 0.888 464 K HN 0.642 nan 8.250 nan 0.000 0.546 465 H N 0.411 118.851 119.070 -1.051 0.000 2.563 465 H HA 0.163 4.697 4.556 -0.036 0.000 0.264 465 H C 0.031 175.071 175.328 -0.481 0.000 0.957 465 H CA 0.921 56.550 56.048 -0.698 0.000 1.173 465 H CB 1.205 30.603 29.762 -0.607 0.000 1.420 465 H HN 0.282 nan 8.280 nan 0.000 0.551 466 T N 0.000 114.387 114.554 -0.278 0.000 3.816 466 T HA 0.000 4.329 4.350 -0.035 0.000 0.228 466 T CA 0.000 62.110 62.100 0.016 0.000 1.349 466 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658