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 1a3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRLERLTSL NVVAGSDLRR TSIIGTIGPK TNNPETLVAL RKAGLNIVRM DATA SEQUENCE NFSHGSYEYH KSVIDNARKS EELYPGRPLA IALDTKGPEI RTGTTTNDVD DATA SEQUENCE YPIPPNHEMI FTTDDKYAKA CDDKIMYVDY KNITKVISAG RIIYVDDGVL DATA SEQUENCE SFQVLEVVDD KTLKVKALNA GKICSHKGVN LPGTDVDLPA LSEKDKEDLR DATA SEQUENCE FGVKNGVHMV FASFIRTAND VLTIREVLGE QGKDVKIIVK IENQQGVNNF DATA SEQUENCE DEILKVTDGV MVARGDLGIE IPAPEVLAVQ KKLIAKSNLA GKPVICATQM DATA SEQUENCE LESMTYNPRP TRAEVSDVGN AILDGADCVM LSGETAKGNY PINAVTTMAE DATA SEQUENCE TAVIAEQAIA YLPNYDDMRN CTPKPTSTTE TVAASAVAAV FEQKAKAIIV DATA SEQUENCE LSTSGTTPRL VSKYRPNCPI ILVTRCPRAA RFSHLYRGVF PFVFEKEXXX DATA SEQUENCE XXTDDVEARI NFGIEKAKEF GILKKGDTYV SIQGXXXXXX XXNTLQVSTV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 4.120 119.819 115.700 -0.003 0.000 3.399 2 S HA 0.128 4.601 4.470 0.004 0.000 0.267 2 S C 1.117 175.716 174.600 -0.000 0.000 1.088 2 S CA 0.277 58.476 58.200 -0.001 0.000 1.306 2 S CB -0.496 62.704 63.200 -0.001 0.000 1.601 2 S HN 0.475 nan 8.310 nan 0.000 0.558 3 R N 2.021 122.520 120.500 -0.001 0.000 2.081 3 R HA -0.093 4.250 4.340 0.004 0.000 0.235 3 R C 1.535 177.835 176.300 0.000 0.000 1.131 3 R CA 1.048 57.147 56.100 -0.002 0.000 0.960 3 R CB -0.220 30.078 30.300 -0.003 0.000 0.856 3 R HN 0.479 nan 8.270 nan 0.000 0.436 4 L N 1.319 122.542 121.223 0.000 0.000 2.093 4 L HA -0.111 4.232 4.340 0.004 0.000 0.208 4 L C 2.056 178.928 176.870 0.003 0.000 1.085 4 L CA 1.679 56.520 54.840 0.001 0.000 0.755 4 L CB -0.881 41.178 42.059 0.001 0.000 0.904 4 L HN 0.274 nan 8.230 nan 0.000 0.435 5 E N -0.887 119.314 120.200 0.003 0.000 2.371 5 E HA -0.135 4.218 4.350 0.004 0.000 0.194 5 E C 2.053 178.657 176.600 0.007 0.000 1.012 5 E CA 0.147 56.550 56.400 0.004 0.000 0.860 5 E CB 0.074 29.776 29.700 0.003 0.000 0.811 5 E HN 0.445 nan 8.360 nan 0.000 0.502 6 R N 0.451 120.955 120.500 0.007 0.000 2.080 6 R HA -0.048 4.295 4.340 0.004 0.000 0.222 6 R C 1.961 178.269 176.300 0.012 0.000 1.107 6 R CA 0.436 56.542 56.100 0.011 0.000 0.980 6 R CB 0.069 30.374 30.300 0.008 0.000 0.879 6 R HN 0.018 nan 8.270 nan 0.000 0.439 7 L N 0.806 122.034 121.223 0.008 0.000 2.005 7 L HA -0.068 4.275 4.340 0.004 0.000 0.207 7 L C 2.214 179.089 176.870 0.009 0.000 1.072 7 L CA 1.939 56.784 54.840 0.008 0.000 0.744 7 L CB -1.143 40.919 42.059 0.004 0.000 0.895 7 L HN 0.163 nan 8.230 nan 0.000 0.433 8 T N -1.186 113.372 114.554 0.008 0.000 2.996 8 T HA -0.096 4.257 4.350 0.004 0.000 0.271 8 T C 1.647 176.353 174.700 0.010 0.000 1.126 8 T CA 1.261 63.365 62.100 0.008 0.000 1.103 8 T CB -0.134 68.738 68.868 0.006 0.000 0.870 8 T HN 0.244 nan 8.240 nan 0.000 0.528 9 S N 0.353 116.060 115.700 0.012 0.000 2.559 9 S HA 0.227 4.700 4.470 0.004 0.000 0.226 9 S C 1.470 176.082 174.600 0.020 0.000 1.000 9 S CA -0.400 57.809 58.200 0.015 0.000 0.948 9 S CB 0.052 63.261 63.200 0.015 0.000 0.870 9 S HN 0.143 nan 8.310 nan 0.000 0.497 10 L N 2.521 123.756 121.223 0.021 0.000 2.356 10 L HA -0.187 4.156 4.340 0.004 0.000 0.219 10 L C 0.152 177.039 176.870 0.029 0.000 1.095 10 L CA 1.071 55.927 54.840 0.026 0.000 0.784 10 L CB -1.931 40.141 42.059 0.022 0.000 0.890 10 L HN 0.328 nan 8.230 nan 0.000 0.441 11 N N -1.101 117.614 118.700 0.024 0.000 2.780 11 N HA -0.168 4.575 4.740 0.004 0.000 0.296 11 N C 0.451 175.977 175.510 0.027 0.000 1.074 11 N CA 0.765 53.829 53.050 0.024 0.000 0.806 11 N CB -0.411 38.090 38.487 0.024 0.000 0.966 11 N HN 0.380 nan 8.380 nan 0.000 0.585 12 V N -0.188 119.741 119.914 0.024 0.000 4.012 12 V HA 0.339 4.462 4.120 0.004 0.000 0.284 12 V C 0.971 177.080 176.094 0.026 0.000 1.020 12 V CA -0.378 61.937 62.300 0.026 0.000 1.039 12 V CB 0.214 32.050 31.823 0.021 0.000 1.203 12 V HN 0.536 nan 8.190 nan 0.000 0.456 13 V N -1.111 118.818 119.914 0.025 0.000 3.284 13 V HA 0.027 4.149 4.120 0.004 0.000 0.470 13 V C 0.344 176.456 176.094 0.029 0.000 0.682 13 V CA 0.049 62.364 62.300 0.024 0.000 2.009 13 V CB -1.842 29.993 31.823 0.020 0.000 2.467 13 V HN 2.184 nan 8.190 nan 0.000 0.498 14 A N 4.858 127.697 122.820 0.030 0.000 2.537 14 A HA 0.596 4.919 4.320 0.004 0.000 0.260 14 A C 1.081 178.686 177.584 0.034 0.000 1.082 14 A CA 1.119 53.178 52.037 0.037 0.000 0.765 14 A CB 0.298 19.320 19.000 0.036 0.000 1.019 14 A HN 2.038 nan 8.150 nan 0.000 0.507 15 G N 0.976 109.799 108.800 0.039 0.000 2.773 15 G HA2 0.372 4.334 3.960 0.004 0.000 0.186 15 G HA3 0.372 4.334 3.960 0.004 0.000 0.186 15 G C 1.298 176.219 174.900 0.035 0.000 1.411 15 G CA 0.438 45.558 45.100 0.034 0.000 1.054 15 G HN 1.104 nan 8.290 nan 0.000 0.579 16 S N -0.391 115.327 115.700 0.030 0.000 2.406 16 S HA 0.012 4.485 4.470 0.004 0.000 0.228 16 S C 0.564 175.188 174.600 0.039 0.000 1.020 16 S CA 0.387 58.603 58.200 0.028 0.000 0.965 16 S CB -0.202 63.009 63.200 0.018 0.000 0.798 16 S HN 0.419 nan 8.310 nan 0.000 0.488 17 D N 2.084 122.511 120.400 0.046 0.000 2.493 17 D HA 0.194 4.836 4.640 0.004 0.000 0.240 17 D C -0.369 175.990 176.300 0.100 0.000 1.142 17 D CA 0.156 54.194 54.000 0.063 0.000 0.872 17 D CB 0.483 41.321 40.800 0.063 0.000 1.173 17 D HN 0.122 nan 8.370 nan 0.000 0.467 18 L N 2.422 123.726 121.223 0.134 0.000 2.397 18 L HA 0.116 4.459 4.340 0.004 0.000 0.271 18 L C 1.301 178.329 176.870 0.263 0.000 1.148 18 L CA 0.207 55.176 54.840 0.214 0.000 0.825 18 L CB 0.316 42.554 42.059 0.299 0.000 1.117 18 L HN 0.221 nan 8.230 nan 0.000 0.456 19 R N 2.213 122.846 120.500 0.222 0.000 2.585 19 R HA 0.011 4.354 4.340 0.004 0.000 0.275 19 R C 0.677 177.087 176.300 0.183 0.000 1.018 19 R CA 0.450 56.654 56.100 0.172 0.000 1.072 19 R CB 0.362 30.733 30.300 0.118 0.000 0.953 19 R HN 0.583 nan 8.270 nan 0.000 0.419 20 R N 1.020 121.600 120.500 0.132 0.000 2.307 20 R HA 0.090 4.432 4.340 0.004 0.000 0.200 20 R C -0.079 176.198 176.300 -0.039 0.000 0.893 20 R CA 0.355 56.485 56.100 0.050 0.000 1.042 20 R CB 0.787 31.181 30.300 0.157 0.000 1.059 20 R HN 0.496 nan 8.270 nan 0.000 0.530 21 T N 1.602 116.161 114.554 0.008 0.000 2.744 21 T HA 0.189 4.542 4.350 0.004 0.000 0.291 21 T C -0.153 174.538 174.700 -0.014 0.000 0.957 21 T CA -0.304 61.794 62.100 -0.003 0.000 1.002 21 T CB 1.508 70.387 68.868 0.019 0.000 0.919 21 T HN 0.069 nan 8.240 nan 0.000 0.468 22 S N 3.740 119.423 115.700 -0.028 0.000 2.562 22 S HA 0.290 4.763 4.470 0.004 0.000 0.281 22 S C 0.256 174.854 174.600 -0.004 0.000 1.333 22 S CA -0.682 57.510 58.200 -0.013 0.000 1.052 22 S CB 0.347 63.548 63.200 0.001 0.000 0.884 22 S HN 0.567 nan 8.310 nan 0.000 0.506 23 I N 2.992 123.561 120.570 -0.001 0.000 2.306 23 I HA 0.285 4.458 4.170 0.004 0.000 0.288 23 I C -0.263 175.860 176.117 0.010 0.000 1.036 23 I CA -0.350 60.954 61.300 0.007 0.000 1.221 23 I CB 0.522 38.530 38.000 0.013 0.000 1.385 23 I HN 0.510 nan 8.210 nan 0.000 0.472 24 I N 5.520 126.105 120.570 0.025 0.000 2.441 24 I HA 0.336 4.508 4.170 0.004 0.000 0.287 24 I C 0.711 176.861 176.117 0.056 0.000 1.049 24 I CA 0.002 61.334 61.300 0.054 0.000 1.381 24 I CB 1.285 39.341 38.000 0.094 0.000 1.409 24 I HN 0.597 nan 8.210 nan 0.000 0.523 25 G N 4.046 112.880 108.800 0.057 0.000 2.737 25 G HA2 0.416 4.379 3.960 0.004 0.000 0.290 25 G HA3 0.416 4.379 3.960 0.004 0.000 0.290 25 G C -0.565 174.372 174.900 0.061 0.000 1.482 25 G CA -0.328 44.804 45.100 0.053 0.000 1.017 25 G HN 0.476 nan 8.290 nan 0.000 0.529 26 T N 3.002 117.598 114.554 0.070 0.000 2.926 26 T HA 0.312 4.664 4.350 0.004 0.000 0.307 26 T C 0.463 175.205 174.700 0.070 0.000 1.059 26 T CA 0.169 62.316 62.100 0.078 0.000 1.122 26 T CB 0.868 69.788 68.868 0.087 0.000 0.972 26 T HN 0.217 nan 8.240 nan 0.000 0.545 27 I N 2.357 122.977 120.570 0.085 0.000 2.404 27 I HA 0.474 4.646 4.170 0.004 0.000 0.293 27 I C 0.869 177.036 176.117 0.084 0.000 0.992 27 I CA -0.396 60.950 61.300 0.077 0.000 1.149 27 I CB 1.313 39.362 38.000 0.082 0.000 1.315 27 I HN 0.741 nan 8.210 nan 0.000 0.446 28 G N 6.096 114.929 108.800 0.054 0.000 2.601 28 G HA2 0.547 4.509 3.960 0.004 0.000 0.317 28 G HA3 0.547 4.509 3.960 0.004 0.000 0.317 28 G C -2.168 172.750 174.900 0.031 0.000 1.246 28 G CA -1.167 43.960 45.100 0.045 0.000 1.012 28 G HN 0.319 nan 8.290 nan 0.000 0.494 29 P HA -0.168 nan 4.420 nan 0.000 0.215 29 P C 1.944 179.236 177.300 -0.012 0.000 1.157 29 P CA 1.198 64.296 63.100 -0.004 0.000 0.874 29 P CB 0.229 31.923 31.700 -0.011 0.000 0.790 30 K N -0.047 120.345 120.400 -0.014 0.000 1.987 30 K HA -0.158 4.165 4.320 0.004 0.000 0.216 30 K C 1.835 178.428 176.600 -0.010 0.000 1.051 30 K CA 2.771 59.046 56.287 -0.020 0.000 0.942 30 K CB -1.432 31.049 32.500 -0.032 0.000 0.722 30 K HN 0.199 nan 8.250 nan 0.000 0.444 31 T N -0.138 114.415 114.554 -0.002 0.000 3.025 31 T HA -0.135 4.217 4.350 0.004 0.000 0.270 31 T C 1.007 175.717 174.700 0.017 0.000 1.126 31 T CA 0.560 62.665 62.100 0.009 0.000 1.105 31 T CB -0.483 68.395 68.868 0.017 0.000 0.884 31 T HN 0.120 nan 8.240 nan 0.000 0.522 32 N N 3.814 122.523 118.700 0.016 0.000 2.508 32 N HA 0.129 4.872 4.740 0.004 0.000 0.253 32 N C -0.713 174.803 175.510 0.011 0.000 1.145 32 N CA -0.356 52.707 53.050 0.021 0.000 0.973 32 N CB -0.727 37.772 38.487 0.020 0.000 1.305 32 N HN 0.757 nan 8.380 nan 0.000 0.506 33 N N 1.815 120.525 118.700 0.017 0.000 4.059 33 N HA 0.063 4.806 4.740 0.004 0.000 0.212 33 N C -2.940 172.581 175.510 0.019 0.000 1.159 33 N CA -0.851 52.207 53.050 0.013 0.000 0.967 33 N CB 0.977 39.467 38.487 0.004 0.000 1.589 33 N HN -0.048 nan 8.380 nan 0.000 0.549 34 P HA -0.153 nan 4.420 nan 0.000 0.213 34 P C 0.870 178.185 177.300 0.024 0.000 1.170 34 P CA 1.914 65.030 63.100 0.026 0.000 0.902 34 P CB 0.174 31.891 31.700 0.027 0.000 0.789 35 E N -0.667 119.543 120.200 0.017 0.000 2.086 35 E HA -0.207 4.146 4.350 0.004 0.000 0.205 35 E C 1.984 178.591 176.600 0.012 0.000 1.027 35 E CA 2.403 58.810 56.400 0.011 0.000 0.830 35 E CB -1.763 27.940 29.700 0.005 0.000 0.751 35 E HN 0.286 nan 8.360 nan 0.000 0.456 36 T N 1.157 115.719 114.554 0.012 0.000 2.701 36 T HA -0.083 4.270 4.350 0.004 0.000 0.263 36 T C 1.640 176.352 174.700 0.019 0.000 1.040 36 T CA 0.715 62.823 62.100 0.014 0.000 1.147 36 T CB -0.255 68.619 68.868 0.010 0.000 0.865 36 T HN -0.022 nan 8.240 nan 0.000 0.426 37 L N 1.273 122.509 121.223 0.023 0.000 2.263 37 L HA -0.073 4.270 4.340 0.004 0.000 0.216 37 L C 2.333 179.221 176.870 0.030 0.000 1.111 37 L CA 1.225 56.081 54.840 0.027 0.000 0.773 37 L CB -1.260 40.818 42.059 0.031 0.000 0.906 37 L HN 0.190 nan 8.230 nan 0.000 0.439 38 V N -0.967 118.965 119.914 0.031 0.000 2.341 38 V HA -0.056 4.067 4.120 0.004 0.000 0.240 38 V C 2.621 178.734 176.094 0.031 0.000 1.035 38 V CA 1.126 63.450 62.300 0.039 0.000 1.033 38 V CB -0.811 31.035 31.823 0.038 0.000 0.678 38 V HN 0.420 nan 8.190 nan 0.000 0.464 39 A N -0.144 122.688 122.820 0.020 0.000 1.997 39 A HA -0.220 4.103 4.320 0.004 0.000 0.221 39 A C 2.121 179.719 177.584 0.023 0.000 1.172 39 A CA 1.894 53.942 52.037 0.017 0.000 0.645 39 A CB -0.534 18.475 19.000 0.014 0.000 0.813 39 A HN 0.393 nan 8.150 nan 0.000 0.454 40 L N -0.680 120.558 121.223 0.025 0.000 2.023 40 L HA -0.028 4.315 4.340 0.004 0.000 0.205 40 L C 2.603 179.488 176.870 0.025 0.000 1.073 40 L CA 1.690 56.545 54.840 0.025 0.000 0.745 40 L CB -0.940 41.133 42.059 0.024 0.000 0.900 40 L HN 0.347 nan 8.230 nan 0.000 0.435 41 R N -0.632 119.884 120.500 0.027 0.000 2.081 41 R HA -0.147 4.196 4.340 0.004 0.000 0.235 41 R C 2.248 178.572 176.300 0.040 0.000 1.131 41 R CA 1.072 57.188 56.100 0.027 0.000 0.960 41 R CB -0.197 30.122 30.300 0.031 0.000 0.856 41 R HN 0.338 nan 8.270 nan 0.000 0.436 42 K N 0.294 120.722 120.400 0.046 0.000 2.032 42 K HA -0.113 4.210 4.320 0.004 0.000 0.209 42 K C 2.064 178.686 176.600 0.037 0.000 1.048 42 K CA 1.464 57.780 56.287 0.048 0.000 0.927 42 K CB -0.141 32.380 32.500 0.035 0.000 0.712 42 K HN 0.131 nan 8.250 nan 0.000 0.441 43 A N -0.170 122.668 122.820 0.031 0.000 2.019 43 A HA -0.044 4.279 4.320 0.004 0.000 0.219 43 A C 1.599 179.203 177.584 0.033 0.000 1.164 43 A CA 1.969 54.023 52.037 0.028 0.000 0.644 43 A CB -0.130 18.885 19.000 0.026 0.000 0.805 43 A HN 0.524 nan 8.150 nan 0.000 0.449 44 G N -2.511 106.309 108.800 0.034 0.000 3.254 44 G HA2 0.057 4.020 3.960 0.004 0.000 0.219 44 G HA3 0.057 4.020 3.960 0.004 0.000 0.219 44 G C 0.044 174.957 174.900 0.020 0.000 0.964 44 G CA -0.074 45.047 45.100 0.035 0.000 0.823 44 G HN 0.666 nan 8.290 nan 0.000 0.579 45 L N 1.874 123.105 121.223 0.013 0.000 2.559 45 L HA 0.450 4.793 4.340 0.004 0.000 0.274 45 L C 0.925 177.773 176.870 -0.036 0.000 1.205 45 L CA 1.155 55.994 54.840 -0.003 0.000 0.907 45 L CB 0.360 42.421 42.059 0.003 0.000 1.153 45 L HN 0.258 nan 8.230 nan 0.000 0.490 46 N N 3.536 122.196 118.700 -0.066 0.000 2.622 46 N HA 0.359 5.101 4.740 0.004 0.000 0.213 46 N C -0.445 174.932 175.510 -0.221 0.000 1.037 46 N CA -0.009 52.938 53.050 -0.172 0.000 0.999 46 N CB 0.175 38.582 38.487 -0.132 0.000 1.342 46 N HN 0.487 nan 8.380 nan 0.000 0.465 47 I N 0.889 121.387 120.570 -0.119 0.000 2.525 47 I HA 0.332 4.505 4.170 0.004 0.000 0.301 47 I C -0.793 175.320 176.117 -0.008 0.000 0.992 47 I CA -0.864 60.395 61.300 -0.070 0.000 1.162 47 I CB 2.329 40.330 38.000 0.002 0.000 1.332 47 I HN -0.205 nan 8.210 nan 0.000 0.458 48 V N 5.291 125.206 119.914 0.002 0.000 2.581 48 V HA 0.531 4.653 4.120 0.004 0.000 0.303 48 V C -0.169 175.930 176.094 0.009 0.000 1.041 48 V CA -0.665 61.647 62.300 0.019 0.000 0.907 48 V CB 1.911 33.748 31.823 0.023 0.000 0.994 48 V HN 0.677 nan 8.190 nan 0.000 0.442 49 R N 4.534 125.047 120.500 0.022 0.000 2.621 49 R HA 0.724 5.067 4.340 0.004 0.000 0.292 49 R C -1.470 174.841 176.300 0.019 0.000 0.969 49 R CA -0.720 55.361 56.100 -0.031 0.000 0.887 49 R CB 1.701 32.030 30.300 0.048 0.000 1.180 49 R HN 0.767 nan 8.270 nan 0.000 0.450 50 M N 3.545 123.138 119.600 -0.013 0.000 2.078 50 M HA 0.258 4.741 4.480 0.004 0.000 0.320 50 M C -0.450 175.935 176.300 0.143 0.000 0.969 50 M CA -0.897 54.470 55.300 0.111 0.000 0.929 50 M CB 1.531 34.182 32.600 0.085 0.000 1.504 50 M HN 0.406 nan 8.290 nan 0.000 0.419 51 N N 2.191 121.016 118.700 0.209 0.000 2.406 51 N HA 0.105 4.848 4.740 0.004 0.000 0.265 51 N C -0.614 175.044 175.510 0.246 0.000 1.203 51 N CA 0.035 53.193 53.050 0.180 0.000 0.945 51 N CB 0.254 38.826 38.487 0.142 0.000 1.165 51 N HN 0.510 nan 8.380 nan 0.000 0.485 52 F N 2.001 121.906 119.950 -0.076 0.000 2.703 52 F HA 0.106 4.636 4.527 0.005 0.000 0.299 52 F C 1.850 177.578 175.800 -0.119 0.000 1.229 52 F CA 0.102 58.069 58.000 -0.056 0.000 1.430 52 F CB -0.435 38.476 39.000 -0.148 0.000 1.053 52 F HN 0.507 nan 8.300 nan 0.000 0.513 53 S N -1.619 113.993 115.700 -0.147 0.000 2.470 53 S HA 0.028 4.501 4.470 0.004 0.000 0.225 53 S C 0.052 174.227 174.600 -0.707 0.000 1.006 53 S CA 0.491 58.422 58.200 -0.447 0.000 0.934 53 S CB -0.144 62.681 63.200 -0.625 0.000 0.778 53 S HN 0.454 nan 8.310 nan 0.000 0.517 54 H N -1.374 117.617 119.070 -0.131 0.000 2.985 54 H HA 0.615 5.174 4.556 0.006 0.000 0.360 54 H C 0.044 175.068 175.328 -0.506 0.000 1.221 54 H CA -0.456 55.423 56.048 -0.281 0.000 1.121 54 H CB 1.168 30.798 29.762 -0.221 0.000 1.854 54 H HN 0.189 nan 8.280 nan 0.000 0.551 55 G N 0.470 108.862 108.800 -0.679 0.000 2.788 55 G HA2 0.075 4.037 3.960 0.004 0.000 0.686 55 G HA3 0.075 4.037 3.960 0.004 0.000 0.686 55 G C -0.226 174.141 174.900 -0.888 0.000 1.147 55 G CA -0.462 43.946 45.100 -1.153 0.000 0.755 55 G HN 0.983 nan 8.290 nan 0.000 0.634 56 S N 0.977 116.301 115.700 -0.627 0.000 2.652 56 S HA 0.586 5.059 4.470 0.004 0.000 0.270 56 S C 1.126 175.561 174.600 -0.275 0.000 1.243 56 S CA -0.028 58.003 58.200 -0.281 0.000 0.999 56 S CB 1.024 64.280 63.200 0.093 0.000 0.973 56 S HN 0.808 nan 8.310 nan 0.000 0.544 57 Y N -0.155 120.019 120.300 -0.210 0.000 2.569 57 Y HA -0.002 4.551 4.550 0.005 0.000 0.293 57 Y C 2.437 178.354 175.900 0.028 0.000 1.144 57 Y CA 1.146 59.084 58.100 -0.271 0.000 1.321 57 Y CB -0.457 37.709 38.460 -0.490 0.000 0.982 57 Y HN 0.780 nan 8.280 nan 0.000 0.558 58 E N -0.995 119.310 120.200 0.175 0.000 2.060 58 E HA -0.148 4.204 4.350 0.004 0.000 0.189 58 E C 1.565 178.232 176.600 0.111 0.000 0.974 58 E CA 0.726 57.214 56.400 0.147 0.000 0.808 58 E CB -0.334 29.426 29.700 0.099 0.000 0.768 58 E HN 0.446 nan 8.360 nan 0.000 0.453 59 Y N -0.353 119.878 120.300 -0.114 0.000 2.241 59 Y HA -0.263 4.290 4.550 0.005 0.000 0.286 59 Y C 2.004 177.769 175.900 -0.224 0.000 1.166 59 Y CA 2.139 60.108 58.100 -0.218 0.000 1.203 59 Y CB -0.076 38.149 38.460 -0.391 0.000 0.977 59 Y HN 0.276 nan 8.280 nan 0.000 0.529 60 H N -2.168 116.967 119.070 0.108 0.000 2.379 60 H HA -0.005 4.554 4.556 0.005 0.000 0.308 60 H C 2.214 177.702 175.328 0.267 0.000 1.047 60 H CA 0.269 56.406 56.048 0.148 0.000 1.371 60 H CB 0.063 29.871 29.762 0.077 0.000 1.449 60 H HN -0.192 nan 8.280 nan 0.000 0.564 61 K N 1.377 122.094 120.400 0.529 0.000 2.242 61 K HA -0.199 4.123 4.320 0.004 0.000 0.206 61 K C 2.090 178.826 176.600 0.227 0.000 1.045 61 K CA 1.623 58.158 56.287 0.414 0.000 0.930 61 K CB -0.240 32.507 32.500 0.412 0.000 0.726 61 K HN 0.421 nan 8.250 nan 0.000 0.462 62 S N 0.013 115.824 115.700 0.184 0.000 2.344 62 S HA -0.147 4.326 4.470 0.004 0.000 0.217 62 S C 2.201 176.865 174.600 0.106 0.000 1.033 62 S CA 1.747 60.010 58.200 0.105 0.000 1.017 62 S CB -1.078 62.154 63.200 0.053 0.000 0.941 62 S HN 0.046 nan 8.310 nan 0.000 0.430 63 V N 2.873 122.869 119.914 0.137 0.000 2.277 63 V HA -0.262 3.860 4.120 0.004 0.000 0.253 63 V C 2.485 178.645 176.094 0.110 0.000 1.067 63 V CA 2.254 64.633 62.300 0.131 0.000 1.047 63 V CB -1.166 30.774 31.823 0.195 0.000 0.649 63 V HN 0.472 nan 8.190 nan 0.000 0.447 64 I N 1.525 122.169 120.570 0.125 0.000 2.052 64 I HA -0.300 3.873 4.170 0.004 0.000 0.235 64 I C 2.272 178.422 176.117 0.053 0.000 1.046 64 I CA 2.352 63.698 61.300 0.076 0.000 1.308 64 I CB -0.735 37.298 38.000 0.054 0.000 1.031 64 I HN 0.494 nan 8.210 nan 0.000 0.395 65 D N -0.309 120.123 120.400 0.053 0.000 2.403 65 D HA -0.150 4.493 4.640 0.004 0.000 0.227 65 D C 1.401 177.726 176.300 0.040 0.000 0.995 65 D CA 0.848 54.872 54.000 0.040 0.000 0.928 65 D CB -0.836 39.987 40.800 0.038 0.000 0.887 65 D HN 0.457 nan 8.370 nan 0.000 0.529 66 N N -0.392 118.336 118.700 0.047 0.000 2.336 66 N HA 0.098 4.840 4.740 0.004 0.000 0.177 66 N C 1.780 177.315 175.510 0.040 0.000 1.018 66 N CA 0.662 53.737 53.050 0.041 0.000 0.878 66 N CB 0.112 38.625 38.487 0.043 0.000 0.997 66 N HN 0.201 nan 8.380 nan 0.000 0.433 67 A N 1.440 124.286 122.820 0.044 0.000 1.872 67 A HA -0.028 4.294 4.320 0.004 0.000 0.214 67 A C 2.024 179.630 177.584 0.037 0.000 1.187 67 A CA 0.891 52.951 52.037 0.039 0.000 0.614 67 A CB -0.207 18.817 19.000 0.041 0.000 0.826 67 A HN 0.115 nan 8.150 nan 0.000 0.442 68 R N -0.216 120.306 120.500 0.036 0.000 2.127 68 R HA -0.094 4.249 4.340 0.004 0.000 0.238 68 R C 1.859 178.179 176.300 0.033 0.000 1.134 68 R CA 1.156 57.275 56.100 0.033 0.000 0.975 68 R CB -0.333 29.982 30.300 0.026 0.000 0.865 68 R HN 0.327 nan 8.270 nan 0.000 0.447 69 K N 0.493 120.914 120.400 0.035 0.000 2.103 69 K HA -0.023 4.300 4.320 0.004 0.000 0.204 69 K C 2.007 178.634 176.600 0.044 0.000 1.052 69 K CA 1.496 57.805 56.287 0.037 0.000 0.945 69 K CB -0.080 32.441 32.500 0.034 0.000 0.722 69 K HN 0.183 nan 8.250 nan 0.000 0.443 70 S N 1.202 116.929 115.700 0.045 0.000 2.402 70 S HA -0.079 4.393 4.470 0.004 0.000 0.229 70 S C 1.654 176.293 174.600 0.066 0.000 1.021 70 S CA 0.762 58.996 58.200 0.057 0.000 0.974 70 S CB -0.189 63.040 63.200 0.049 0.000 0.800 70 S HN 0.300 nan 8.310 nan 0.000 0.484 71 E N 1.698 121.926 120.200 0.048 0.000 2.110 71 E HA -0.160 4.192 4.350 0.004 0.000 0.193 71 E C 2.044 178.669 176.600 0.041 0.000 0.988 71 E CA 1.268 57.691 56.400 0.038 0.000 0.804 71 E CB -0.207 29.509 29.700 0.026 0.000 0.745 71 E HN 0.724 nan 8.360 nan 0.000 0.458 72 E N 1.105 121.332 120.200 0.046 0.000 2.006 72 E HA -0.132 4.220 4.350 0.004 0.000 0.192 72 E C 2.372 179.018 176.600 0.077 0.000 0.993 72 E CA 0.734 57.162 56.400 0.047 0.000 0.808 72 E CB -0.229 29.496 29.700 0.041 0.000 0.764 72 E HN 0.129 nan 8.360 nan 0.000 0.449 73 L N -0.708 120.571 121.223 0.093 0.000 2.089 73 L HA -0.186 4.157 4.340 0.004 0.000 0.213 73 L C 0.391 177.420 176.870 0.265 0.000 1.079 73 L CA 1.051 55.970 54.840 0.132 0.000 0.758 73 L CB -0.042 42.076 42.059 0.099 0.000 0.891 73 L HN 0.218 nan 8.230 nan 0.000 0.433 74 Y N -2.194 118.121 120.300 0.024 0.000 2.252 74 Y HA 0.178 4.732 4.550 0.006 0.000 0.318 74 Y C -2.057 173.863 175.900 0.034 0.000 1.220 74 Y CA -2.007 56.111 58.100 0.029 0.000 1.207 74 Y CB 0.849 39.324 38.460 0.025 0.000 1.244 74 Y HN -0.209 nan 8.280 nan 0.000 0.404 75 P HA -0.089 nan 4.420 nan 0.000 0.214 75 P C 1.118 178.391 177.300 -0.044 0.000 1.163 75 P CA 2.682 65.734 63.100 -0.080 0.000 0.889 75 P CB 0.205 31.841 31.700 -0.106 0.000 0.790 76 G N -0.436 108.303 108.800 -0.102 0.000 2.634 76 G HA2 -0.293 3.670 3.960 0.004 0.000 0.309 76 G HA3 -0.293 3.670 3.960 0.004 0.000 0.309 76 G C -0.180 174.755 174.900 0.059 0.000 1.265 76 G CA 0.087 45.204 45.100 0.029 0.000 0.998 76 G HN 0.240 nan 8.290 nan 0.000 0.551 77 R N 1.439 121.984 120.500 0.075 0.000 2.441 77 R HA 0.380 4.722 4.340 0.004 0.000 0.284 77 R C -2.366 173.925 176.300 -0.015 0.000 1.070 77 R CA -1.479 54.651 56.100 0.051 0.000 1.047 77 R CB 0.282 30.637 30.300 0.091 0.000 1.016 77 R HN 0.282 nan 8.270 nan 0.000 0.477 78 P HA 0.031 nan 4.420 nan 0.000 0.268 78 P C -0.462 176.732 177.300 -0.177 0.000 1.204 78 P CA -0.278 62.795 63.100 -0.046 0.000 0.768 78 P CB 0.480 32.177 31.700 -0.005 0.000 0.842 79 L N 2.916 124.047 121.223 -0.152 0.000 2.352 79 L HA 0.807 5.150 4.340 0.004 0.000 0.269 79 L C -0.835 175.928 176.870 -0.178 0.000 1.034 79 L CA -0.720 53.999 54.840 -0.202 0.000 0.806 79 L CB 1.366 43.370 42.059 -0.091 0.000 1.244 79 L HN 0.412 nan 8.230 nan 0.000 0.447 80 A N 4.411 127.125 122.820 -0.178 0.000 2.356 80 A HA 0.741 5.064 4.320 0.004 0.000 0.310 80 A C -0.935 176.701 177.584 0.087 0.000 1.075 80 A CA -0.647 51.343 52.037 -0.079 0.000 0.746 80 A CB 0.617 19.503 19.000 -0.189 0.000 1.221 80 A HN 0.559 nan 8.150 nan 0.000 0.443 81 I N 1.026 121.746 120.570 0.249 0.000 2.532 81 I HA 0.675 4.848 4.170 0.004 0.000 0.292 81 I C 0.599 176.727 176.117 0.019 0.000 1.014 81 I CA -0.619 60.729 61.300 0.081 0.000 1.340 81 I CB 0.911 38.919 38.000 0.012 0.000 1.422 81 I HN 0.775 nan 8.210 nan 0.000 0.528 82 A N 6.091 128.834 122.820 -0.129 0.000 2.465 82 A HA 0.611 4.934 4.320 0.004 0.000 0.292 82 A C -1.146 176.156 177.584 -0.471 0.000 1.041 82 A CA -0.501 51.338 52.037 -0.330 0.000 0.718 82 A CB 1.157 19.863 19.000 -0.491 0.000 1.266 82 A HN 0.649 nan 8.150 nan 0.000 0.403 83 L N 1.897 122.829 121.223 -0.485 0.000 2.371 83 L HA 0.467 4.809 4.340 0.004 0.000 0.272 83 L C -0.310 176.234 176.870 -0.543 0.000 1.124 83 L CA -0.021 54.490 54.840 -0.549 0.000 0.816 83 L CB 0.933 42.610 42.059 -0.637 0.000 1.129 83 L HN 0.711 nan 8.230 nan 0.000 0.448 84 D N 3.399 123.575 120.400 -0.373 0.000 2.434 84 D HA 0.112 4.755 4.640 0.004 0.000 0.275 84 D C -0.510 175.758 176.300 -0.054 0.000 1.172 84 D CA -0.351 53.539 54.000 -0.183 0.000 0.916 84 D CB 0.625 41.380 40.800 -0.076 0.000 1.041 84 D HN 0.501 nan 8.370 nan 0.000 0.501 85 T N 2.492 116.999 114.554 -0.079 0.000 2.704 85 T HA -0.196 4.157 4.350 0.004 0.000 0.251 85 T C 0.683 175.414 174.700 0.051 0.000 1.019 85 T CA 0.747 62.842 62.100 -0.009 0.000 1.146 85 T CB 0.444 69.314 68.868 0.004 0.000 1.043 85 T HN 0.232 nan 8.240 nan 0.000 0.466 86 K N 3.583 124.035 120.400 0.086 0.000 2.333 86 K HA 0.192 4.515 4.320 0.004 0.000 0.241 86 K C 1.001 177.663 176.600 0.104 0.000 1.193 86 K CA -0.311 56.016 56.287 0.067 0.000 1.142 86 K CB -0.372 32.148 32.500 0.033 0.000 1.731 86 K HN 0.801 nan 8.250 nan 0.000 0.344 87 G N 3.035 111.935 108.800 0.166 0.000 2.846 87 G HA2 -0.083 3.880 3.960 0.004 0.000 0.257 87 G HA3 -0.083 3.880 3.960 0.004 0.000 0.257 87 G C -2.132 172.889 174.900 0.202 0.000 1.253 87 G CA -0.774 44.483 45.100 0.262 0.000 0.918 87 G HN 0.432 nan 8.290 nan 0.000 0.597 88 P HA 0.081 nan 4.420 nan 0.000 0.259 88 P C 0.018 177.124 177.300 -0.323 0.000 1.635 88 P CA 0.432 63.471 63.100 -0.102 0.000 1.199 88 P CB -0.134 31.490 31.700 -0.126 0.000 1.850 89 E N 3.340 123.414 120.200 -0.211 0.000 2.601 89 E HA 0.551 4.904 4.350 0.004 0.000 0.250 89 E C -0.095 176.384 176.600 -0.202 0.000 1.099 89 E CA -1.049 55.188 56.400 -0.271 0.000 0.968 89 E CB 1.006 30.690 29.700 -0.026 0.000 1.290 89 E HN 0.114 nan 8.360 nan 0.000 0.505 90 I N 1.278 121.771 120.570 -0.129 0.000 2.641 90 I HA 0.260 4.432 4.170 0.004 0.000 0.275 90 I C -0.421 175.706 176.117 0.018 0.000 1.129 90 I CA -0.503 60.763 61.300 -0.057 0.000 1.094 90 I CB 0.608 38.577 38.000 -0.052 0.000 1.232 90 I HN 0.352 nan 8.210 nan 0.000 0.503 91 R N 2.110 122.631 120.500 0.035 0.000 2.298 91 R HA 0.289 4.632 4.340 0.004 0.000 0.310 91 R C 0.417 176.794 176.300 0.129 0.000 1.068 91 R CA -0.176 55.973 56.100 0.081 0.000 0.957 91 R CB 1.671 31.996 30.300 0.042 0.000 1.003 91 R HN 0.477 nan 8.270 nan 0.000 0.454 92 T N 1.225 115.879 114.554 0.166 0.000 2.860 92 T HA 0.217 4.570 4.350 0.004 0.000 0.299 92 T C 0.936 175.849 174.700 0.354 0.000 1.045 92 T CA -0.088 62.115 62.100 0.171 0.000 1.071 92 T CB 0.773 69.705 68.868 0.105 0.000 0.985 92 T HN 0.687 nan 8.240 nan 0.000 0.537 93 G N 2.125 111.155 108.800 0.383 0.000 2.647 93 G HA2 0.399 4.361 3.960 0.004 0.000 0.271 93 G HA3 0.399 4.361 3.960 0.004 0.000 0.271 93 G C -0.077 174.870 174.900 0.079 0.000 1.300 93 G CA -0.263 45.085 45.100 0.412 0.000 0.997 93 G HN 0.929 nan 8.290 nan 0.000 0.533 94 T N -1.433 113.064 114.554 -0.095 0.000 2.929 94 T HA 0.525 4.878 4.350 0.004 0.000 0.284 94 T C 0.263 174.915 174.700 -0.081 0.000 1.014 94 T CA -0.467 61.484 62.100 -0.248 0.000 1.051 94 T CB 1.402 70.066 68.868 -0.341 0.000 1.028 94 T HN 0.674 nan 8.240 nan 0.000 0.485 95 T N 0.571 115.100 114.554 -0.041 0.000 2.761 95 T HA 0.273 4.626 4.350 0.004 0.000 0.296 95 T C 1.701 176.388 174.700 -0.021 0.000 0.934 95 T CA -0.481 61.627 62.100 0.012 0.000 1.091 95 T CB 0.220 69.147 68.868 0.098 0.000 0.896 95 T HN 0.789 nan 8.240 nan 0.000 0.515 96 T N 3.630 118.175 114.554 -0.014 0.000 2.110 96 T HA -0.363 3.990 4.350 0.004 0.000 0.184 96 T C 0.932 175.608 174.700 -0.041 0.000 1.743 96 T CA 1.930 64.015 62.100 -0.026 0.000 1.046 96 T CB -1.381 67.479 68.868 -0.014 0.000 0.835 96 T HN 0.790 nan 8.240 nan 0.000 0.407 97 N N 2.733 121.408 118.700 -0.042 0.000 3.127 97 N HA 0.327 5.070 4.740 0.004 0.000 0.317 97 N C 0.092 175.557 175.510 -0.075 0.000 1.242 97 N CA 0.147 53.165 53.050 -0.053 0.000 1.203 97 N CB -0.336 38.121 38.487 -0.051 0.000 1.462 97 N HN 0.525 nan 8.380 nan 0.000 0.546 98 D N -0.768 119.590 120.400 -0.071 0.000 3.393 98 D HA -0.287 4.355 4.640 0.004 0.000 0.178 98 D C 0.504 176.726 176.300 -0.131 0.000 1.201 98 D CA 1.644 55.592 54.000 -0.086 0.000 1.086 98 D CB -0.284 40.465 40.800 -0.084 0.000 0.568 98 D HN 0.028 nan 8.370 nan 0.000 0.637 99 V N 0.451 120.243 119.914 -0.204 0.000 3.456 99 V HA -0.025 4.098 4.120 0.004 0.000 0.271 99 V C 0.584 176.229 176.094 -0.748 0.000 1.242 99 V CA 1.489 63.511 62.300 -0.462 0.000 1.209 99 V CB -2.247 29.302 31.823 -0.457 0.000 0.961 99 V HN 0.483 nan 8.190 nan 0.000 0.521 100 D N -0.742 119.453 120.400 -0.342 0.000 2.455 100 D HA 0.016 4.659 4.640 0.004 0.000 0.241 100 D C -0.695 175.573 176.300 -0.053 0.000 1.138 100 D CA -0.011 53.859 54.000 -0.216 0.000 0.877 100 D CB 0.265 41.022 40.800 -0.072 0.000 1.187 100 D HN 0.238 nan 8.370 nan 0.000 0.451 101 Y N 2.047 122.353 120.300 0.009 0.000 2.787 101 Y HA 0.347 4.899 4.550 0.003 0.000 0.352 101 Y C -2.355 173.563 175.900 0.030 0.000 1.027 101 Y CA -3.160 54.951 58.100 0.019 0.000 1.219 101 Y CB 0.423 38.895 38.460 0.020 0.000 1.110 101 Y HN 0.357 nan 8.280 nan 0.000 0.614 102 P HA 0.140 nan 4.420 nan 0.000 0.267 102 P C -0.187 177.194 177.300 0.135 0.000 1.200 102 P CA 0.251 63.432 63.100 0.134 0.000 0.772 102 P CB 1.039 32.809 31.700 0.116 0.000 0.855 103 I N 3.766 124.409 120.570 0.120 0.000 2.371 103 I HA 0.289 4.462 4.170 0.004 0.000 0.282 103 I C -2.103 174.096 176.117 0.136 0.000 1.031 103 I CA -2.445 58.919 61.300 0.106 0.000 1.180 103 I CB 1.408 39.454 38.000 0.077 0.000 1.336 103 I HN 0.128 nan 8.210 nan 0.000 0.467 104 P HA 0.266 nan 4.420 nan 0.000 0.280 104 P C -2.399 174.906 177.300 0.008 0.000 1.244 104 P CA -1.472 61.697 63.100 0.116 0.000 0.784 104 P CB 1.349 32.976 31.700 -0.120 0.000 0.913 105 P HA 0.063 nan 4.420 nan 0.000 0.218 105 P C 0.327 177.592 177.300 -0.058 0.000 1.147 105 P CA 0.999 64.102 63.100 0.005 0.000 0.863 105 P CB 0.473 32.206 31.700 0.055 0.000 0.812 106 N N -1.668 116.987 118.700 -0.075 0.000 3.664 106 N HA -0.011 4.732 4.740 0.004 0.000 0.129 106 N C -0.500 174.991 175.510 -0.031 0.000 0.945 106 N CA -0.191 52.800 53.050 -0.098 0.000 3.053 106 N CB -1.049 37.405 38.487 -0.055 0.000 1.250 106 N HN 0.117 nan 8.380 nan 0.000 0.800 107 H N -0.826 118.262 119.070 0.030 0.000 2.500 107 H HA 0.596 5.154 4.556 0.004 0.000 0.351 107 H C -0.346 175.031 175.328 0.081 0.000 1.281 107 H CA -0.430 55.647 56.048 0.049 0.000 1.368 107 H CB 0.596 30.391 29.762 0.056 0.000 1.616 107 H HN 0.088 nan 8.280 nan 0.000 0.591 108 E N 0.829 121.276 120.200 0.412 0.000 2.266 108 E HA 0.364 4.717 4.350 0.004 0.000 0.277 108 E C -0.043 176.815 176.600 0.430 0.000 1.018 108 E CA -0.535 56.053 56.400 0.313 0.000 0.840 108 E CB 1.696 31.488 29.700 0.153 0.000 1.082 108 E HN 0.760 nan 8.360 nan 0.000 0.395 109 M N 1.288 121.095 119.600 0.344 0.000 2.990 109 M HA 0.608 5.091 4.480 0.004 0.000 0.462 109 M C -1.416 174.992 176.300 0.180 0.000 1.961 109 M CA -0.887 54.577 55.300 0.273 0.000 0.798 109 M CB 1.713 34.583 32.600 0.451 0.000 3.332 109 M HN 0.405 nan 8.290 nan 0.000 0.541 110 I N 1.795 122.473 120.570 0.179 0.000 2.710 110 I HA 0.396 4.568 4.170 0.004 0.000 0.283 110 I C -2.202 174.002 176.117 0.145 0.000 1.355 110 I CA -0.199 61.185 61.300 0.140 0.000 1.094 110 I CB 1.626 39.646 38.000 0.033 0.000 1.365 110 I HN 0.630 nan 8.210 nan 0.000 0.435 111 F N 5.520 125.369 119.950 -0.169 0.000 2.396 111 F HA 0.661 5.191 4.527 0.005 0.000 0.343 111 F C 0.847 176.552 175.800 -0.159 0.000 1.104 111 F CA -0.012 57.875 58.000 -0.188 0.000 1.161 111 F CB 1.740 40.596 39.000 -0.240 0.000 1.146 111 F HN 0.356 nan 8.300 nan 0.000 0.522 112 T N 0.015 114.547 114.554 -0.037 0.000 2.864 112 T HA 0.509 4.862 4.350 0.004 0.000 0.299 112 T C -0.412 174.251 174.700 -0.063 0.000 1.166 112 T CA -0.913 61.145 62.100 -0.069 0.000 1.007 112 T CB 1.811 70.582 68.868 -0.163 0.000 1.219 112 T HN 0.525 nan 8.240 nan 0.000 0.506 113 T N -1.288 113.245 114.554 -0.036 0.000 3.466 113 T HA 0.383 4.736 4.350 0.004 0.000 0.297 113 T C -0.141 174.666 174.700 0.178 0.000 1.640 113 T CA -0.545 61.529 62.100 -0.043 0.000 1.631 113 T CB 0.242 69.032 68.868 -0.129 0.000 0.928 113 T HN 0.458 nan 8.240 nan 0.000 0.688 114 D N 1.356 121.957 120.400 0.334 0.000 2.423 114 D HA 0.129 4.772 4.640 0.004 0.000 0.208 114 D C 0.628 177.096 176.300 0.280 0.000 1.068 114 D CA 0.228 54.399 54.000 0.285 0.000 0.860 114 D CB 0.140 41.105 40.800 0.275 0.000 0.992 114 D HN 0.536 nan 8.370 nan 0.000 0.504 115 D N -0.813 119.747 120.400 0.266 0.000 2.554 115 D HA -0.205 4.437 4.640 0.004 0.000 0.178 115 D C 1.134 177.364 176.300 -0.116 0.000 1.054 115 D CA 1.206 55.093 54.000 -0.188 0.000 1.052 115 D CB -0.468 40.321 40.800 -0.019 0.000 1.112 115 D HN 0.231 nan 8.370 nan 0.000 0.448 116 K N -0.834 119.600 120.400 0.056 0.000 2.296 116 K HA -0.027 4.296 4.320 0.004 0.000 0.200 116 K C 0.728 177.172 176.600 -0.260 0.000 1.048 116 K CA 0.907 57.144 56.287 -0.083 0.000 0.966 116 K CB 0.069 32.538 32.500 -0.052 0.000 0.754 116 K HN 0.430 nan 8.250 nan 0.000 0.466 117 Y N -0.751 119.498 120.300 -0.086 0.000 2.531 117 Y HA 0.274 4.827 4.550 0.004 0.000 0.249 117 Y C 1.688 177.494 175.900 -0.155 0.000 1.168 117 Y CA -0.440 57.617 58.100 -0.073 0.000 1.226 117 Y CB -0.066 38.394 38.460 -0.001 0.000 1.177 117 Y HN -0.051 nan 8.280 nan 0.000 0.527 118 A N 1.061 123.724 122.820 -0.262 0.000 1.848 118 A HA -0.285 4.038 4.320 0.004 0.000 0.217 118 A C 2.207 179.677 177.584 -0.190 0.000 1.220 118 A CA 2.298 54.002 52.037 -0.554 0.000 0.645 118 A CB -0.498 18.061 19.000 -0.736 0.000 0.842 118 A HN 0.370 nan 8.150 nan 0.000 0.451 119 K N -0.960 119.351 120.400 -0.148 0.000 2.217 119 K HA 0.126 4.449 4.320 0.004 0.000 0.202 119 K C 0.451 177.008 176.600 -0.070 0.000 1.051 119 K CA 0.760 56.993 56.287 -0.090 0.000 0.952 119 K CB -0.121 32.333 32.500 -0.078 0.000 0.736 119 K HN 0.437 nan 8.250 nan 0.000 0.453 120 A N 1.261 124.041 122.820 -0.067 0.000 2.654 120 A HA 0.365 4.687 4.320 0.004 0.000 0.345 120 A C -0.734 176.873 177.584 0.038 0.000 1.368 120 A CA -0.761 51.252 52.037 -0.040 0.000 0.895 120 A CB -0.274 18.673 19.000 -0.088 0.000 1.143 120 A HN 0.388 nan 8.150 nan 0.000 0.490 121 C N 1.669 120.997 119.300 0.047 0.000 2.985 121 C HA 0.965 5.428 4.460 0.004 0.000 0.332 121 C C -1.618 173.394 174.990 0.036 0.000 1.164 121 C CA -0.289 58.779 59.018 0.082 0.000 1.347 121 C CB 1.608 29.409 27.740 0.100 0.000 1.764 121 C HN 1.100 nan 8.230 nan 0.000 0.489 122 D N 0.832 121.249 120.400 0.028 0.000 3.058 122 D HA 0.148 4.791 4.640 0.004 0.000 0.275 122 D C 0.083 176.402 176.300 0.032 0.000 1.089 122 D CA 0.463 54.478 54.000 0.025 0.000 0.722 122 D CB -0.103 40.727 40.800 0.050 0.000 1.454 122 D HN 0.936 nan 8.370 nan 0.000 0.453 123 D N 0.134 120.569 120.400 0.059 0.000 4.114 123 D HA -0.339 4.304 4.640 0.004 0.000 0.235 123 D C 1.043 177.376 176.300 0.054 0.000 1.468 123 D CA 2.783 56.836 54.000 0.088 0.000 2.271 123 D CB -0.334 40.501 40.800 0.060 0.000 1.263 123 D HN 0.452 nan 8.370 nan 0.000 0.454 124 K N 0.175 120.584 120.400 0.015 0.000 2.128 124 K HA 0.388 4.710 4.320 0.004 0.000 0.202 124 K C 1.268 177.858 176.600 -0.016 0.000 1.050 124 K CA 0.486 56.770 56.287 -0.005 0.000 0.966 124 K CB 0.697 33.197 32.500 -0.000 0.000 0.759 124 K HN 0.451 nan 8.250 nan 0.000 0.454 125 I N -0.979 119.562 120.570 -0.049 0.000 3.239 125 I HA 0.443 4.616 4.170 0.004 0.000 0.314 125 I C -1.801 174.184 176.117 -0.219 0.000 1.126 125 I CA -1.486 59.732 61.300 -0.137 0.000 0.973 125 I CB 2.095 39.964 38.000 -0.218 0.000 1.252 125 I HN 0.037 nan 8.210 nan 0.000 0.463 126 M N 3.424 122.814 119.600 -0.350 0.000 2.365 126 M HA 0.335 4.817 4.480 0.004 0.000 0.287 126 M C -2.239 173.893 176.300 -0.280 0.000 1.154 126 M CA -0.525 54.484 55.300 -0.486 0.000 0.941 126 M CB 1.896 33.714 32.600 -1.303 0.000 1.704 126 M HN 0.563 nan 8.290 nan 0.000 0.479 127 Y N 4.312 124.486 120.300 -0.211 0.000 2.352 127 Y HA 0.760 5.312 4.550 0.004 0.000 0.326 127 Y C -1.315 174.564 175.900 -0.034 0.000 1.166 127 Y CA -0.387 57.669 58.100 -0.075 0.000 1.182 127 Y CB 1.324 39.794 38.460 0.016 0.000 1.216 127 Y HN 0.465 nan 8.280 nan 0.000 0.474 128 V N 2.883 122.269 119.914 -0.880 0.000 2.668 128 V HA 0.235 4.358 4.120 0.004 0.000 0.304 128 V C -0.456 175.175 176.094 -0.772 0.000 1.071 128 V CA -0.802 61.186 62.300 -0.520 0.000 0.894 128 V CB 1.562 33.287 31.823 -0.163 0.000 1.008 128 V HN 0.840 nan 8.190 nan 0.000 0.425 129 D N 1.080 121.255 120.400 -0.374 0.000 2.352 129 D HA -0.110 4.532 4.640 0.004 0.000 0.232 129 D C 0.338 176.655 176.300 0.029 0.000 1.055 129 D CA 0.291 54.213 54.000 -0.130 0.000 0.891 129 D CB 0.048 40.903 40.800 0.091 0.000 0.897 129 D HN 0.541 nan 8.370 nan 0.000 0.529 130 Y N 2.006 122.217 120.300 -0.148 0.000 2.751 130 Y HA 0.266 4.819 4.550 0.004 0.000 0.333 130 Y C 0.692 176.541 175.900 -0.084 0.000 1.122 130 Y CA -1.796 56.250 58.100 -0.090 0.000 1.367 130 Y CB 0.353 38.763 38.460 -0.083 0.000 1.242 130 Y HN -0.237 nan 8.280 nan 0.000 0.505 131 K N 2.866 123.208 120.400 -0.096 0.000 2.362 131 K HA -0.194 4.129 4.320 0.004 0.000 0.202 131 K C 0.362 176.728 176.600 -0.390 0.000 1.045 131 K CA 1.294 57.468 56.287 -0.189 0.000 0.936 131 K CB 0.031 32.498 32.500 -0.056 0.000 0.747 131 K HN 0.670 nan 8.250 nan 0.000 0.467 132 N N 0.518 118.697 118.700 -0.869 0.000 2.322 132 N HA 0.093 4.836 4.740 0.004 0.000 0.181 132 N C 1.553 176.568 175.510 -0.825 0.000 1.088 132 N CA -0.038 52.536 53.050 -0.794 0.000 0.885 132 N CB 0.038 38.194 38.487 -0.552 0.000 1.013 132 N HN 0.083 nan 8.380 nan 0.000 0.472 133 I N 1.523 121.387 120.570 -1.175 0.000 2.227 133 I HA -0.423 3.749 4.170 0.004 0.000 0.250 133 I C 2.096 178.094 176.117 -0.199 0.000 1.087 133 I CA 1.865 62.938 61.300 -0.379 0.000 1.352 133 I CB -0.405 37.542 38.000 -0.088 0.000 1.043 133 I HN 0.328 nan 8.210 nan 0.000 0.425 134 T N -0.994 113.429 114.554 -0.218 0.000 2.778 134 T HA -0.260 4.093 4.350 0.004 0.000 0.269 134 T C 1.690 176.329 174.700 -0.102 0.000 1.050 134 T CA 1.905 63.926 62.100 -0.132 0.000 1.137 134 T CB -0.441 68.354 68.868 -0.122 0.000 0.860 134 T HN 0.570 nan 8.240 nan 0.000 0.468 135 K N 1.067 121.393 120.400 -0.124 0.000 2.078 135 K HA 0.192 4.515 4.320 0.004 0.000 0.203 135 K C 2.625 179.200 176.600 -0.041 0.000 1.043 135 K CA 1.132 57.374 56.287 -0.075 0.000 0.960 135 K CB -0.507 31.947 32.500 -0.077 0.000 0.761 135 K HN 0.379 nan 8.250 nan 0.000 0.448 136 V N 0.074 119.970 119.914 -0.029 0.000 2.913 136 V HA 0.057 4.179 4.120 0.004 0.000 0.260 136 V C 1.131 177.238 176.094 0.022 0.000 1.098 136 V CA 0.648 62.965 62.300 0.029 0.000 1.121 136 V CB -0.504 31.391 31.823 0.120 0.000 0.714 136 V HN 0.180 nan 8.190 nan 0.000 0.487 137 I N 0.978 121.546 120.570 -0.003 0.000 2.677 137 I HA 0.549 4.721 4.170 0.004 0.000 0.305 137 I C 0.117 176.222 176.117 -0.019 0.000 0.988 137 I CA 0.063 61.358 61.300 -0.008 0.000 1.260 137 I CB 1.771 39.757 38.000 -0.025 0.000 1.410 137 I HN 0.374 nan 8.210 nan 0.000 0.523 138 S N 5.398 121.087 115.700 -0.018 0.000 2.572 138 S HA 0.638 5.111 4.470 0.004 0.000 0.274 138 S C -0.574 174.013 174.600 -0.022 0.000 1.150 138 S CA -0.601 57.587 58.200 -0.019 0.000 0.944 138 S CB 1.396 64.590 63.200 -0.010 0.000 1.071 138 S HN 0.912 nan 8.310 nan 0.000 0.479 139 A N 2.514 125.320 122.820 -0.024 0.000 2.572 139 A HA 0.459 4.782 4.320 0.004 0.000 0.256 139 A C 1.523 179.096 177.584 -0.019 0.000 1.041 139 A CA 1.003 53.025 52.037 -0.025 0.000 0.790 139 A CB -1.452 17.536 19.000 -0.020 0.000 0.947 139 A HN 2.444 nan 8.150 nan 0.000 0.518 140 G N 1.903 110.690 108.800 -0.022 0.000 2.545 140 G HA2 -0.152 3.811 3.960 0.004 0.000 0.195 140 G HA3 -0.152 3.811 3.960 0.004 0.000 0.195 140 G C 0.593 175.483 174.900 -0.016 0.000 1.009 140 G CA 0.002 45.092 45.100 -0.017 0.000 0.703 140 G HN 0.794 nan 8.290 nan 0.000 0.479 141 R N 0.719 121.209 120.500 -0.017 0.000 2.756 141 R HA 0.443 4.785 4.340 0.004 0.000 0.264 141 R C 0.031 176.320 176.300 -0.019 0.000 1.026 141 R CA 0.063 56.157 56.100 -0.009 0.000 1.121 141 R CB -0.085 30.209 30.300 -0.010 0.000 0.999 141 R HN 0.396 nan 8.270 nan 0.000 0.449 142 I N 5.138 125.710 120.570 0.003 0.000 2.437 142 I HA 0.249 4.421 4.170 0.004 0.000 0.279 142 I C 0.287 176.412 176.117 0.014 0.000 1.028 142 I CA -0.478 60.806 61.300 -0.026 0.000 1.142 142 I CB 1.097 39.075 38.000 -0.036 0.000 1.266 142 I HN 0.357 nan 8.210 nan 0.000 0.461 143 I N 5.554 126.112 120.570 -0.019 0.000 2.638 143 I HA 0.143 4.315 4.170 0.004 0.000 0.286 143 I C -0.717 175.440 176.117 0.066 0.000 1.088 143 I CA -0.060 61.269 61.300 0.048 0.000 1.397 143 I CB 0.503 38.458 38.000 -0.075 0.000 1.414 143 I HN 0.374 nan 8.210 nan 0.000 0.566 144 Y N 3.339 123.706 120.300 0.112 0.000 2.409 144 Y HA 0.560 5.112 4.550 0.004 0.000 0.343 144 Y C -0.360 175.646 175.900 0.177 0.000 0.973 144 Y CA -0.682 57.489 58.100 0.117 0.000 1.064 144 Y CB 2.122 40.618 38.460 0.060 0.000 1.207 144 Y HN 0.124 nan 8.280 nan 0.000 0.452 145 V N 2.586 122.703 119.914 0.338 0.000 2.540 145 V HA 0.309 4.432 4.120 0.004 0.000 0.302 145 V C -0.986 175.235 176.094 0.211 0.000 1.035 145 V CA -1.181 61.301 62.300 0.303 0.000 0.873 145 V CB 1.572 33.646 31.823 0.418 0.000 0.992 145 V HN 0.852 nan 8.190 nan 0.000 0.428 146 D N 3.743 124.247 120.400 0.173 0.000 4.543 146 D HA -0.196 4.447 4.640 0.004 0.000 0.236 146 D C 0.404 176.774 176.300 0.118 0.000 1.047 146 D CA 1.344 55.419 54.000 0.126 0.000 1.254 146 D CB -0.466 40.385 40.800 0.086 0.000 0.762 146 D HN 1.045 nan 8.370 nan 0.000 0.381 147 D N 2.674 123.139 120.400 0.108 0.000 2.733 147 D HA -0.175 4.468 4.640 0.004 0.000 0.232 147 D C 1.083 177.440 176.300 0.095 0.000 1.161 147 D CA 2.732 56.783 54.000 0.084 0.000 0.653 147 D CB -1.122 39.719 40.800 0.068 0.000 1.052 147 D HN 1.268 nan 8.370 nan 0.000 0.424 148 G N -0.826 108.068 108.800 0.156 0.000 2.379 148 G HA2 -0.317 3.645 3.960 0.004 0.000 0.297 148 G HA3 -0.317 3.645 3.960 0.004 0.000 0.297 148 G C 1.274 176.367 174.900 0.322 0.000 1.004 148 G CA 1.193 46.492 45.100 0.332 0.000 0.921 148 G HN 1.302 nan 8.290 nan 0.000 0.511 149 V N -3.873 116.144 119.914 0.172 0.000 2.871 149 V HA 0.526 4.649 4.120 0.004 0.000 0.256 149 V C 1.122 177.232 176.094 0.025 0.000 1.082 149 V CA 1.053 63.406 62.300 0.087 0.000 1.105 149 V CB -0.045 31.805 31.823 0.044 0.000 0.713 149 V HN 0.280 nan 8.190 nan 0.000 0.473 150 L N 0.366 121.596 121.223 0.012 0.000 2.354 150 L HA 0.707 5.050 4.340 0.004 0.000 0.269 150 L C -0.091 176.541 176.870 -0.397 0.000 1.005 150 L CA 0.251 54.973 54.840 -0.196 0.000 0.819 150 L CB 2.244 44.208 42.059 -0.158 0.000 1.311 150 L HN 0.108 nan 8.230 nan 0.000 0.423 151 S N 1.751 117.052 115.700 -0.665 0.000 2.566 151 S HA 0.735 5.208 4.470 0.004 0.000 0.298 151 S C -1.271 172.826 174.600 -0.838 0.000 1.083 151 S CA -0.314 57.425 58.200 -0.769 0.000 0.978 151 S CB 1.229 64.021 63.200 -0.681 0.000 1.073 151 S HN 0.278 nan 8.310 nan 0.000 0.491 152 F N 1.538 121.286 119.950 -0.337 0.000 2.959 152 F HA 0.286 4.815 4.527 0.004 0.000 0.379 152 F C 0.285 175.933 175.800 -0.254 0.000 1.215 152 F CA -0.588 57.237 58.000 -0.291 0.000 1.190 152 F CB 1.151 39.898 39.000 -0.422 0.000 1.574 152 F HN 0.408 nan 8.300 nan 0.000 0.575 153 Q N 2.443 122.214 119.800 -0.049 0.000 2.239 153 Q HA 0.101 4.444 4.340 0.004 0.000 0.286 153 Q C -0.055 175.921 176.000 -0.040 0.000 1.102 153 Q CA 0.100 55.873 55.803 -0.050 0.000 0.936 153 Q CB 1.218 29.927 28.738 -0.049 0.000 1.127 153 Q HN 0.372 nan 8.270 nan 0.000 0.380 154 V N 7.202 127.081 119.914 -0.058 0.000 2.416 154 V HA -0.133 3.989 4.120 0.004 0.000 0.267 154 V C 1.733 177.802 176.094 -0.043 0.000 1.007 154 V CA 0.464 62.721 62.300 -0.072 0.000 1.102 154 V CB -0.227 31.554 31.823 -0.071 0.000 1.035 154 V HN 0.776 nan 8.190 nan 0.000 0.473 155 L N 2.761 123.965 121.223 -0.033 0.000 2.044 155 L HA 0.141 4.483 4.340 0.004 0.000 0.205 155 L C 1.262 178.122 176.870 -0.017 0.000 1.075 155 L CA 1.393 56.223 54.840 -0.015 0.000 0.747 155 L CB 0.058 42.117 42.059 0.001 0.000 0.903 155 L HN 0.682 nan 8.230 nan 0.000 0.435 156 E N -1.399 118.788 120.200 -0.022 0.000 2.435 156 E HA 0.329 4.682 4.350 0.004 0.000 0.272 156 E C -1.665 174.917 176.600 -0.029 0.000 1.031 156 E CA -0.465 55.923 56.400 -0.021 0.000 0.872 156 E CB 2.704 32.397 29.700 -0.012 0.000 1.588 156 E HN -0.270 nan 8.360 nan 0.000 0.460 157 V N 2.123 122.021 119.914 -0.025 0.000 2.327 157 V HA 0.273 4.396 4.120 0.004 0.000 0.272 157 V C -0.237 175.843 176.094 -0.024 0.000 1.019 157 V CA -0.753 61.529 62.300 -0.030 0.000 0.814 157 V CB 0.909 32.713 31.823 -0.031 0.000 1.040 157 V HN 0.343 nan 8.190 nan 0.000 0.440 158 V N 3.342 123.242 119.914 -0.023 0.000 2.583 158 V HA 0.394 4.516 4.120 0.004 0.000 0.287 158 V C 0.652 176.732 176.094 -0.023 0.000 1.051 158 V CA 0.148 62.437 62.300 -0.020 0.000 1.010 158 V CB 0.852 32.665 31.823 -0.017 0.000 0.988 158 V HN 0.961 nan 8.190 nan 0.000 0.478 159 D N 3.020 123.408 120.400 -0.019 0.000 3.452 159 D HA -0.245 4.397 4.640 0.004 0.000 0.164 159 D C 0.388 176.674 176.300 -0.024 0.000 1.074 159 D CA 1.904 55.893 54.000 -0.018 0.000 1.069 159 D CB -0.470 40.320 40.800 -0.017 0.000 0.527 159 D HN 0.907 nan 8.370 nan 0.000 0.558 160 D N -1.007 119.376 120.400 -0.028 0.000 2.672 160 D HA 0.235 4.877 4.640 0.004 0.000 0.287 160 D C 0.304 176.575 176.300 -0.048 0.000 1.559 160 D CA -0.116 53.861 54.000 -0.039 0.000 0.796 160 D CB 0.443 41.223 40.800 -0.034 0.000 1.181 160 D HN 0.194 nan 8.370 nan 0.000 0.458 161 K N -0.834 119.541 120.400 -0.041 0.000 2.588 161 K HA 0.180 4.502 4.320 0.004 0.000 0.216 161 K C -0.575 175.997 176.600 -0.046 0.000 1.382 161 K CA 0.184 56.446 56.287 -0.042 0.000 1.008 161 K CB 1.077 33.568 32.500 -0.017 0.000 1.138 161 K HN -0.042 nan 8.250 nan 0.000 0.619 162 T N 0.971 115.500 114.554 -0.043 0.000 2.888 162 T HA 0.587 4.940 4.350 0.004 0.000 0.284 162 T C -0.660 174.021 174.700 -0.032 0.000 1.017 162 T CA -0.603 61.472 62.100 -0.040 0.000 1.022 162 T CB 1.949 70.793 68.868 -0.039 0.000 1.013 162 T HN -0.009 nan 8.240 nan 0.000 0.465 163 L N 2.110 123.323 121.223 -0.017 0.000 2.491 163 L HA 0.465 4.808 4.340 0.004 0.000 0.267 163 L C -0.206 176.655 176.870 -0.015 0.000 0.971 163 L CA -0.980 53.842 54.840 -0.029 0.000 0.857 163 L CB 2.049 44.073 42.059 -0.057 0.000 1.226 163 L HN 0.568 nan 8.230 nan 0.000 0.408 164 K N 3.522 123.913 120.400 -0.016 0.000 2.368 164 K HA 0.546 4.869 4.320 0.004 0.000 0.282 164 K C -0.566 176.025 176.600 -0.014 0.000 1.035 164 K CA -0.327 55.962 56.287 0.004 0.000 0.973 164 K CB 0.973 33.476 32.500 0.005 0.000 0.957 164 K HN 0.450 nan 8.250 nan 0.000 0.474 165 V N 0.327 120.251 119.914 0.017 0.000 3.159 165 V HA 0.636 4.758 4.120 0.004 0.000 0.308 165 V C -1.606 174.559 176.094 0.118 0.000 1.190 165 V CA -1.095 61.204 62.300 -0.002 0.000 1.037 165 V CB 1.810 33.506 31.823 -0.211 0.000 1.060 165 V HN 0.901 nan 8.190 nan 0.000 0.437 166 K N 1.973 122.455 120.400 0.138 0.000 2.507 166 K HA 0.830 5.153 4.320 0.004 0.000 0.251 166 K C -0.369 176.270 176.600 0.065 0.000 0.943 166 K CA -0.191 56.170 56.287 0.123 0.000 0.794 166 K CB 2.063 34.590 32.500 0.045 0.000 1.188 166 K HN 1.608 nan 8.250 nan 0.000 0.428 167 A N 5.283 128.066 122.820 -0.063 0.000 2.515 167 A HA 0.159 4.482 4.320 0.004 0.000 0.263 167 A C 0.769 178.157 177.584 -0.327 0.000 1.096 167 A CA -0.200 51.576 52.037 -0.435 0.000 0.769 167 A CB -0.276 18.444 19.000 -0.468 0.000 1.040 167 A HN 0.918 nan 8.150 nan 0.000 0.505 168 L N 1.819 122.814 121.223 -0.380 0.000 2.478 168 L HA 0.036 4.379 4.340 0.004 0.000 0.223 168 L C 0.891 177.624 176.870 -0.229 0.000 1.140 168 L CA 0.920 55.609 54.840 -0.252 0.000 0.842 168 L CB -0.719 41.189 42.059 -0.252 0.000 0.953 168 L HN 1.007 nan 8.230 nan 0.000 0.452 169 N N -2.336 116.192 118.700 -0.287 0.000 2.825 169 N HA 0.578 5.320 4.740 0.004 0.000 0.253 169 N C -0.476 174.908 175.510 -0.210 0.000 1.426 169 N CA -0.404 52.521 53.050 -0.208 0.000 0.851 169 N CB 1.132 39.513 38.487 -0.176 0.000 1.470 169 N HN -0.135 nan 8.380 nan 0.000 0.517 170 A N -0.024 122.716 122.820 -0.135 0.000 2.262 170 A HA 0.784 5.107 4.320 0.004 0.000 0.275 170 A C 0.951 178.476 177.584 -0.099 0.000 1.402 170 A CA 0.513 52.489 52.037 -0.102 0.000 0.817 170 A CB -1.259 17.707 19.000 -0.057 0.000 1.271 170 A HN 1.815 nan 8.150 nan 0.000 0.520 171 G N -1.715 107.053 108.800 -0.054 0.000 2.497 171 G HA2 0.295 4.258 3.960 0.004 0.000 0.686 171 G HA3 0.295 4.258 3.960 0.004 0.000 0.686 171 G C -0.634 174.257 174.900 -0.015 0.000 1.288 171 G CA -0.132 44.944 45.100 -0.040 0.000 0.899 171 G HN 1.379 nan 8.290 nan 0.000 0.608 172 K N 0.521 120.913 120.400 -0.013 0.000 2.206 172 K HA 0.708 5.031 4.320 0.004 0.000 0.264 172 K C 0.081 176.666 176.600 -0.024 0.000 0.967 172 K CA -1.123 55.171 56.287 0.013 0.000 0.844 172 K CB 2.253 34.775 32.500 0.037 0.000 1.099 172 K HN 0.779 nan 8.250 nan 0.000 0.441 173 I N 5.044 125.639 120.570 0.041 0.000 2.452 173 I HA 0.065 4.237 4.170 0.004 0.000 0.287 173 I C -0.489 175.612 176.117 -0.026 0.000 1.079 173 I CA -0.093 61.229 61.300 0.037 0.000 1.387 173 I CB -0.148 37.918 38.000 0.110 0.000 1.404 173 I HN 0.821 nan 8.210 nan 0.000 0.522 174 C N 5.229 124.419 119.300 -0.183 0.000 2.651 174 C HA 0.665 5.127 4.460 0.004 0.000 0.416 174 C C 0.880 175.880 174.990 0.017 0.000 1.818 174 C CA -0.531 58.300 59.018 -0.311 0.000 1.790 174 C CB 1.143 28.364 27.740 -0.866 0.000 2.048 174 C HN 0.850 nan 8.230 nan 0.000 0.470 175 S N -1.728 114.042 115.700 0.116 0.000 2.718 175 S HA 0.469 4.941 4.470 0.004 0.000 0.300 175 S C -0.669 173.976 174.600 0.074 0.000 1.117 175 S CA -0.307 57.912 58.200 0.031 0.000 1.002 175 S CB -0.267 62.896 63.200 -0.061 0.000 1.092 175 S HN 0.882 nan 8.310 nan 0.000 0.542 176 H N 1.144 120.273 119.070 0.099 0.000 1.931 176 H HA -0.101 4.457 4.556 0.004 0.000 0.301 176 H C -0.469 174.913 175.328 0.089 0.000 0.787 176 H CA 0.593 56.699 56.048 0.096 0.000 1.003 176 H CB -0.802 29.014 29.762 0.091 0.000 1.514 176 H HN 0.351 nan 8.280 nan 0.000 0.265 177 K N 1.602 122.130 120.400 0.212 0.000 2.477 177 K HA 0.380 4.703 4.320 0.004 0.000 0.255 177 K C 0.416 177.107 176.600 0.152 0.000 0.952 177 K CA -0.473 55.908 56.287 0.157 0.000 0.826 177 K CB 2.155 34.726 32.500 0.119 0.000 1.331 177 K HN 0.400 nan 8.250 nan 0.000 0.437 178 G N 0.529 109.415 108.800 0.143 0.000 2.406 178 G HA2 0.359 4.322 3.960 0.004 0.000 0.251 178 G HA3 0.359 4.322 3.960 0.004 0.000 0.251 178 G C -0.364 174.618 174.900 0.136 0.000 1.271 178 G CA -0.344 44.834 45.100 0.130 0.000 0.859 178 G HN 0.171 nan 8.290 nan 0.000 0.540 179 V N 3.009 122.990 119.914 0.111 0.000 2.394 179 V HA 0.245 4.368 4.120 0.004 0.000 0.282 179 V C 0.090 176.234 176.094 0.082 0.000 1.031 179 V CA -0.908 61.470 62.300 0.130 0.000 0.881 179 V CB 1.329 33.228 31.823 0.128 0.000 0.982 179 V HN 0.747 nan 8.190 nan 0.000 0.451 180 N N 3.740 122.518 118.700 0.129 0.000 2.400 180 N HA 0.559 5.302 4.740 0.004 0.000 0.288 180 N C -0.776 174.795 175.510 0.101 0.000 1.024 180 N CA -0.567 52.533 53.050 0.082 0.000 0.894 180 N CB 1.603 40.133 38.487 0.073 0.000 1.173 180 N HN 0.607 nan 8.380 nan 0.000 0.487 181 L N 4.031 125.273 121.223 0.031 0.000 2.494 181 L HA 0.391 4.734 4.340 0.004 0.000 0.251 181 L C -2.229 174.666 176.870 0.042 0.000 1.119 181 L CA -1.713 53.154 54.840 0.044 0.000 1.026 181 L CB 0.325 42.391 42.059 0.011 0.000 1.370 181 L HN 0.282 nan 8.230 nan 0.000 0.426 182 P HA 0.123 nan 4.420 nan 0.000 0.269 182 P C 0.836 178.167 177.300 0.051 0.000 1.252 182 P CA 0.450 63.582 63.100 0.055 0.000 0.780 182 P CB 0.860 32.611 31.700 0.084 0.000 0.829 183 G N 1.809 110.627 108.800 0.029 0.000 2.165 183 G HA2 -0.165 3.798 3.960 0.004 0.000 0.226 183 G HA3 -0.165 3.798 3.960 0.004 0.000 0.226 183 G C -0.055 174.859 174.900 0.023 0.000 1.035 183 G CA -0.322 44.793 45.100 0.025 0.000 0.744 183 G HN 0.573 nan 8.290 nan 0.000 0.501 184 T N 0.196 114.762 114.554 0.021 0.000 2.949 184 T HA 0.398 4.751 4.350 0.004 0.000 0.300 184 T C -0.504 174.207 174.700 0.019 0.000 0.988 184 T CA -0.195 61.920 62.100 0.024 0.000 0.993 184 T CB 1.520 70.409 68.868 0.036 0.000 0.984 184 T HN 0.373 nan 8.240 nan 0.000 0.442 185 D N 3.705 124.118 120.400 0.022 0.000 2.356 185 D HA 0.198 4.841 4.640 0.004 0.000 0.272 185 D C 0.474 176.792 176.300 0.029 0.000 1.337 185 D CA -0.250 53.761 54.000 0.019 0.000 0.970 185 D CB 0.316 41.129 40.800 0.021 0.000 1.092 185 D HN 0.261 nan 8.370 nan 0.000 0.516 186 V N 2.365 122.275 119.914 -0.006 0.000 2.546 186 V HA 0.243 4.366 4.120 0.004 0.000 0.284 186 V C 0.835 176.921 176.094 -0.013 0.000 1.050 186 V CA -0.626 61.656 62.300 -0.029 0.000 0.981 186 V CB 1.424 33.131 31.823 -0.194 0.000 0.990 186 V HN 0.593 nan 8.190 nan 0.000 0.474 187 D N 2.403 122.838 120.400 0.059 0.000 2.325 187 D HA 0.145 4.787 4.640 0.004 0.000 0.225 187 D C 0.272 176.586 176.300 0.023 0.000 1.096 187 D CA -0.154 53.879 54.000 0.056 0.000 0.844 187 D CB -0.092 40.767 40.800 0.098 0.000 0.925 187 D HN 0.507 nan 8.370 nan 0.000 0.513 188 L N 1.596 122.778 121.223 -0.067 0.000 2.380 188 L HA 0.314 4.657 4.340 0.004 0.000 0.273 188 L C -1.818 175.021 176.870 -0.052 0.000 1.138 188 L CA -1.869 52.919 54.840 -0.085 0.000 0.832 188 L CB 0.629 42.545 42.059 -0.240 0.000 1.124 188 L HN -0.031 nan 8.230 nan 0.000 0.454 189 P HA 0.049 nan 4.420 nan 0.000 0.271 189 P C 0.138 177.446 177.300 0.014 0.000 1.216 189 P CA -0.313 62.790 63.100 0.005 0.000 0.776 189 P CB 1.266 32.975 31.700 0.016 0.000 0.881 190 A N 4.279 127.118 122.820 0.031 0.000 1.958 190 A HA -0.110 4.212 4.320 0.004 0.000 0.221 190 A C 1.191 178.811 177.584 0.059 0.000 1.178 190 A CA 1.295 53.369 52.037 0.061 0.000 0.642 190 A CB -0.684 18.351 19.000 0.058 0.000 0.816 190 A HN 0.570 nan 8.150 nan 0.000 0.453 191 L N -0.277 120.971 121.223 0.041 0.000 2.346 191 L HA 0.446 4.789 4.340 0.004 0.000 0.274 191 L C -0.333 176.558 176.870 0.035 0.000 1.007 191 L CA -0.548 54.316 54.840 0.040 0.000 0.818 191 L CB 2.155 44.234 42.059 0.033 0.000 1.284 191 L HN 0.140 nan 8.230 nan 0.000 0.424 192 S N 0.563 116.287 115.700 0.040 0.000 2.766 192 S HA 0.272 4.745 4.470 0.004 0.000 0.307 192 S C 0.590 175.217 174.600 0.044 0.000 1.121 192 S CA -0.741 57.482 58.200 0.038 0.000 0.980 192 S CB 1.804 65.026 63.200 0.037 0.000 1.159 192 S HN 0.603 nan 8.310 nan 0.000 0.546 193 E N 1.287 121.513 120.200 0.043 0.000 2.118 193 E HA -0.154 4.198 4.350 0.004 0.000 0.195 193 E C 1.806 178.442 176.600 0.060 0.000 0.992 193 E CA 1.091 57.519 56.400 0.046 0.000 0.804 193 E CB -0.014 29.710 29.700 0.041 0.000 0.741 193 E HN 0.467 nan 8.360 nan 0.000 0.458 194 K N 0.841 121.282 120.400 0.070 0.000 2.031 194 K HA -0.178 4.145 4.320 0.004 0.000 0.205 194 K C 1.352 178.025 176.600 0.122 0.000 1.049 194 K CA 1.456 57.803 56.287 0.101 0.000 0.939 194 K CB -0.054 32.503 32.500 0.094 0.000 0.717 194 K HN 0.069 nan 8.250 nan 0.000 0.438 195 D N 1.214 121.671 120.400 0.095 0.000 2.158 195 D HA -0.180 4.463 4.640 0.004 0.000 0.197 195 D C 1.750 178.097 176.300 0.077 0.000 0.995 195 D CA 1.329 55.381 54.000 0.087 0.000 0.846 195 D CB 0.041 40.878 40.800 0.061 0.000 0.941 195 D HN 0.304 nan 8.370 nan 0.000 0.456 196 K N 0.577 121.017 120.400 0.068 0.000 2.147 196 K HA -0.137 4.186 4.320 0.004 0.000 0.205 196 K C 2.082 178.728 176.600 0.077 0.000 1.049 196 K CA 0.926 57.246 56.287 0.056 0.000 0.936 196 K CB 0.055 32.582 32.500 0.045 0.000 0.722 196 K HN 0.209 nan 8.250 nan 0.000 0.446 197 E N 0.542 120.808 120.200 0.110 0.000 2.076 197 E HA -0.112 4.240 4.350 0.004 0.000 0.190 197 E C 1.506 178.258 176.600 0.253 0.000 0.979 197 E CA 0.906 57.391 56.400 0.141 0.000 0.807 197 E CB 0.111 29.887 29.700 0.127 0.000 0.761 197 E HN 0.284 nan 8.360 nan 0.000 0.454 198 D N 1.079 121.659 120.400 0.300 0.000 2.117 198 D HA -0.163 4.480 4.640 0.004 0.000 0.197 198 D C 2.138 178.551 176.300 0.189 0.000 0.987 198 D CA 0.926 55.159 54.000 0.388 0.000 0.829 198 D CB -0.067 40.899 40.800 0.276 0.000 0.961 198 D HN 0.184 nan 8.370 nan 0.000 0.460 199 L N 0.583 121.840 121.223 0.057 0.000 1.976 199 L HA -0.139 4.203 4.340 0.004 0.000 0.209 199 L C 2.786 179.672 176.870 0.027 0.000 1.071 199 L CA 1.097 55.925 54.840 -0.019 0.000 0.746 199 L CB -0.480 41.568 42.059 -0.019 0.000 0.890 199 L HN -0.106 nan 8.230 nan 0.000 0.432 200 R N -0.588 119.954 120.500 0.069 0.000 2.139 200 R HA -0.239 4.103 4.340 0.004 0.000 0.243 200 R C 2.281 178.637 176.300 0.092 0.000 1.145 200 R CA 1.978 58.115 56.100 0.061 0.000 0.976 200 R CB -0.401 29.938 30.300 0.066 0.000 0.866 200 R HN 0.299 nan 8.270 nan 0.000 0.449 201 F N 0.026 119.990 119.950 0.023 0.000 2.163 201 F HA 0.021 4.550 4.527 0.004 0.000 0.297 201 F C 1.999 177.821 175.800 0.036 0.000 1.094 201 F CA 1.575 59.612 58.000 0.062 0.000 1.290 201 F CB -0.665 38.472 39.000 0.228 0.000 1.017 201 F HN -0.060 nan 8.300 nan 0.000 0.483 202 G N 0.605 109.318 108.800 -0.145 0.000 2.414 202 G HA2 -0.189 3.774 3.960 0.004 0.000 0.215 202 G HA3 -0.189 3.774 3.960 0.004 0.000 0.215 202 G C 1.702 176.440 174.900 -0.270 0.000 1.188 202 G CA 1.308 46.210 45.100 -0.330 0.000 0.783 202 G HN 0.339 nan 8.290 nan 0.000 0.537 203 V N 1.313 121.131 119.914 -0.160 0.000 2.231 203 V HA -0.289 3.834 4.120 0.004 0.000 0.250 203 V C 2.654 178.663 176.094 -0.141 0.000 1.058 203 V CA 2.592 64.817 62.300 -0.125 0.000 1.022 203 V CB -0.679 31.102 31.823 -0.069 0.000 0.640 203 V HN 0.488 nan 8.190 nan 0.000 0.445 204 K N 0.387 120.707 120.400 -0.134 0.000 2.034 204 K HA -0.246 4.076 4.320 0.004 0.000 0.214 204 K C 1.756 178.248 176.600 -0.179 0.000 1.051 204 K CA 2.161 58.371 56.287 -0.127 0.000 0.931 204 K CB -0.309 32.130 32.500 -0.101 0.000 0.715 204 K HN 0.471 nan 8.250 nan 0.000 0.446 205 N N 0.211 118.731 118.700 -0.301 0.000 2.575 205 N HA -0.024 4.719 4.740 0.004 0.000 0.192 205 N C 0.240 175.598 175.510 -0.253 0.000 1.200 205 N CA 1.094 53.954 53.050 -0.317 0.000 0.897 205 N CB 0.349 38.507 38.487 -0.548 0.000 0.990 205 N HN 0.521 nan 8.380 nan 0.000 0.449 206 G N 1.245 109.907 108.800 -0.230 0.000 2.323 206 G HA2 -0.267 3.695 3.960 0.004 0.000 0.292 206 G HA3 -0.267 3.695 3.960 0.004 0.000 0.292 206 G C 0.255 174.922 174.900 -0.387 0.000 1.040 206 G CA 0.596 45.544 45.100 -0.252 0.000 0.942 206 G HN 0.300 nan 8.290 nan 0.000 0.506 207 V N -3.009 116.706 119.914 -0.331 0.000 2.530 207 V HA 0.621 4.743 4.120 0.004 0.000 0.282 207 V C 1.362 177.283 176.094 -0.289 0.000 1.048 207 V CA 0.161 62.266 62.300 -0.324 0.000 0.997 207 V CB 0.816 32.495 31.823 -0.240 0.000 0.987 207 V HN 0.358 nan 8.190 nan 0.000 0.477 208 H N 3.211 122.270 119.070 -0.017 0.000 2.462 208 H HA 0.272 4.830 4.556 0.004 0.000 0.292 208 H C 0.699 176.048 175.328 0.036 0.000 1.049 208 H CA 1.429 57.512 56.048 0.058 0.000 1.334 208 H CB -0.150 29.700 29.762 0.146 0.000 1.404 208 H HN 0.636 nan 8.280 nan 0.000 0.544 209 M N -0.740 118.914 119.600 0.090 0.000 2.660 209 M HA 0.546 5.028 4.480 0.004 0.000 0.276 209 M C -1.166 175.099 176.300 -0.057 0.000 1.044 209 M CA -0.959 54.380 55.300 0.064 0.000 0.901 209 M CB 2.669 35.389 32.600 0.200 0.000 1.648 209 M HN -0.208 nan 8.290 nan 0.000 0.520 210 V N 0.844 120.760 119.914 0.004 0.000 2.915 210 V HA 0.268 4.391 4.120 0.004 0.000 0.273 210 V C -2.009 174.248 176.094 0.271 0.000 1.538 210 V CA -0.735 61.532 62.300 -0.055 0.000 0.946 210 V CB 2.097 33.897 31.823 -0.038 0.000 1.183 210 V HN 0.558 nan 8.190 nan 0.000 0.446 211 F N 3.300 123.208 119.950 -0.071 0.000 2.366 211 F HA 0.651 5.180 4.527 0.004 0.000 0.357 211 F C 0.839 176.598 175.800 -0.068 0.000 1.107 211 F CA -1.458 56.505 58.000 -0.061 0.000 1.208 211 F CB 1.160 40.125 39.000 -0.059 0.000 1.464 211 F HN 0.594 nan 8.300 nan 0.000 0.501 212 A N 1.873 124.763 122.820 0.118 0.000 2.505 212 A HA 0.317 4.640 4.320 0.004 0.000 0.271 212 A C 0.845 178.440 177.584 0.018 0.000 1.112 212 A CA 0.254 52.322 52.037 0.052 0.000 0.781 212 A CB -0.243 18.782 19.000 0.042 0.000 1.059 212 A HN 0.517 nan 8.150 nan 0.000 0.508 213 S N 1.433 117.124 115.700 -0.015 0.000 2.593 213 S HA 0.418 4.890 4.470 0.004 0.000 0.269 213 S C 0.082 174.656 174.600 -0.043 0.000 1.334 213 S CA -0.080 58.018 58.200 -0.171 0.000 1.015 213 S CB -0.227 62.815 63.200 -0.264 0.000 0.912 213 S HN 0.802 nan 8.310 nan 0.000 0.541 214 F N -0.223 119.732 119.950 0.008 0.000 3.004 214 F HA -0.168 4.362 4.527 0.004 0.000 0.264 214 F C 0.262 176.062 175.800 0.001 0.000 0.979 214 F CA -0.176 57.822 58.000 -0.003 0.000 0.896 214 F CB -1.682 37.306 39.000 -0.019 0.000 0.813 214 F HN 0.325 nan 8.300 nan 0.000 0.804 215 I N 0.928 121.570 120.570 0.119 0.000 2.496 215 I HA 0.076 4.249 4.170 0.004 0.000 0.285 215 I C 1.490 177.661 176.117 0.090 0.000 1.080 215 I CA 0.296 61.649 61.300 0.090 0.000 1.404 215 I CB 1.287 39.322 38.000 0.059 0.000 1.403 215 I HN 0.408 nan 8.210 nan 0.000 0.539 216 R N 2.841 123.385 120.500 0.072 0.000 2.225 216 R HA 0.135 4.478 4.340 0.004 0.000 0.194 216 R C 0.134 176.462 176.300 0.047 0.000 0.949 216 R CA 0.511 56.647 56.100 0.061 0.000 1.088 216 R CB 0.521 30.849 30.300 0.047 0.000 1.106 216 R HN 0.799 nan 8.270 nan 0.000 0.566 217 T N -3.721 110.853 114.554 0.035 0.000 2.841 217 T HA 0.527 4.879 4.350 0.004 0.000 0.296 217 T C 0.797 175.501 174.700 0.008 0.000 1.166 217 T CA -0.376 61.736 62.100 0.020 0.000 1.007 217 T CB 1.766 70.643 68.868 0.015 0.000 1.253 217 T HN -0.036 nan 8.240 nan 0.000 0.511 218 A N 1.025 123.841 122.820 -0.007 0.000 1.917 218 A HA -0.146 4.177 4.320 0.004 0.000 0.219 218 A C 2.065 179.643 177.584 -0.010 0.000 1.182 218 A CA 2.319 54.345 52.037 -0.019 0.000 0.633 218 A CB -1.522 17.460 19.000 -0.030 0.000 0.819 218 A HN 0.850 nan 8.150 nan 0.000 0.448 219 N N 0.524 119.222 118.700 -0.004 0.000 2.061 219 N HA -0.172 4.570 4.740 0.004 0.000 0.193 219 N C 1.196 176.708 175.510 0.004 0.000 1.030 219 N CA 1.781 54.831 53.050 -0.000 0.000 0.856 219 N CB -0.383 38.106 38.487 0.003 0.000 1.023 219 N HN 0.490 nan 8.380 nan 0.000 0.424 220 D N -0.328 120.078 120.400 0.010 0.000 2.172 220 D HA -0.144 4.499 4.640 0.004 0.000 0.196 220 D C 1.919 178.227 176.300 0.012 0.000 0.999 220 D CA 0.812 54.822 54.000 0.016 0.000 0.856 220 D CB -0.559 40.257 40.800 0.026 0.000 0.934 220 D HN 0.117 nan 8.370 nan 0.000 0.453 221 V N 0.407 120.324 119.914 0.005 0.000 2.323 221 V HA -0.184 3.939 4.120 0.004 0.000 0.244 221 V C 2.455 178.547 176.094 -0.005 0.000 1.041 221 V CA 0.904 63.203 62.300 -0.001 0.000 1.025 221 V CB -0.407 31.409 31.823 -0.013 0.000 0.656 221 V HN 0.102 nan 8.190 nan 0.000 0.451 222 L N -0.011 121.208 121.223 -0.007 0.000 2.043 222 L HA -0.196 4.146 4.340 0.004 0.000 0.212 222 L C 2.594 179.463 176.870 -0.003 0.000 1.075 222 L CA 2.288 57.123 54.840 -0.008 0.000 0.752 222 L CB -1.311 40.743 42.059 -0.008 0.000 0.891 222 L HN 0.324 nan 8.230 nan 0.000 0.432 223 T N -0.644 113.911 114.554 0.002 0.000 2.708 223 T HA -0.163 4.190 4.350 0.004 0.000 0.266 223 T C 1.879 176.582 174.700 0.005 0.000 1.037 223 T CA 1.604 63.707 62.100 0.005 0.000 1.146 223 T CB -0.259 68.615 68.868 0.010 0.000 0.865 223 T HN 0.416 nan 8.240 nan 0.000 0.435 224 I N 0.957 121.530 120.570 0.006 0.000 3.001 224 I HA -0.024 4.148 4.170 0.004 0.000 0.268 224 I C 2.340 178.456 176.117 -0.002 0.000 1.267 224 I CA 1.080 62.383 61.300 0.004 0.000 1.472 224 I CB -0.115 37.889 38.000 0.008 0.000 1.089 224 I HN 0.081 nan 8.210 nan 0.000 0.468 225 R N 1.727 122.224 120.500 -0.004 0.000 2.075 225 R HA -0.155 4.188 4.340 0.004 0.000 0.226 225 R C 2.158 178.454 176.300 -0.007 0.000 1.114 225 R CA 1.870 57.965 56.100 -0.009 0.000 0.972 225 R CB -0.346 29.948 30.300 -0.011 0.000 0.869 225 R HN 0.647 nan 8.270 nan 0.000 0.437 226 E N -0.186 120.012 120.200 -0.003 0.000 2.170 226 E HA -0.056 4.297 4.350 0.004 0.000 0.191 226 E C 1.841 178.441 176.600 0.000 0.000 0.981 226 E CA 0.907 57.306 56.400 -0.002 0.000 0.830 226 E CB -0.183 29.517 29.700 0.000 0.000 0.775 226 E HN 0.130 nan 8.360 nan 0.000 0.470 227 V N 1.741 121.656 119.914 0.002 0.000 2.407 227 V HA -0.235 3.888 4.120 0.004 0.000 0.248 227 V C 2.390 178.485 176.094 0.001 0.000 1.055 227 V CA 1.191 63.494 62.300 0.006 0.000 1.049 227 V CB -0.424 31.405 31.823 0.009 0.000 0.662 227 V HN 0.363 nan 8.190 nan 0.000 0.455 228 L N -0.296 120.925 121.223 -0.005 0.000 2.042 228 L HA 0.051 4.393 4.340 0.004 0.000 0.210 228 L C 1.343 178.207 176.870 -0.010 0.000 1.076 228 L CA 2.254 57.087 54.840 -0.012 0.000 0.749 228 L CB -1.676 40.372 42.059 -0.017 0.000 0.893 228 L HN 0.635 nan 8.230 nan 0.000 0.432 229 G N -0.848 107.949 108.800 -0.006 0.000 2.757 229 G HA2 -0.268 3.695 3.960 0.004 0.000 0.638 229 G HA3 -0.268 3.695 3.960 0.004 0.000 0.638 229 G C 0.564 175.461 174.900 -0.005 0.000 1.344 229 G CA 0.128 45.225 45.100 -0.004 0.000 0.855 229 G HN 0.306 nan 8.290 nan 0.000 0.537 230 E N -0.190 120.009 120.200 -0.002 0.000 2.118 230 E HA -0.121 4.232 4.350 0.004 0.000 0.195 230 E C 2.456 179.056 176.600 -0.000 0.000 0.992 230 E CA 1.974 58.374 56.400 -0.000 0.000 0.804 230 E CB -0.111 29.589 29.700 0.001 0.000 0.741 230 E HN 0.483 nan 8.360 nan 0.000 0.458 231 Q N -0.391 119.406 119.800 -0.004 0.000 2.364 231 Q HA 0.044 4.387 4.340 0.004 0.000 0.207 231 Q C 1.555 177.549 176.000 -0.009 0.000 0.970 231 Q CA 1.283 57.082 55.803 -0.006 0.000 0.888 231 Q CB 0.100 28.830 28.738 -0.013 0.000 0.951 231 Q HN 0.335 nan 8.270 nan 0.000 0.469 232 G N -0.781 108.013 108.800 -0.011 0.000 3.690 232 G HA2 0.030 3.993 3.960 0.004 0.000 0.283 232 G HA3 0.030 3.993 3.960 0.004 0.000 0.283 232 G C 0.976 175.870 174.900 -0.010 0.000 1.057 232 G CA -0.334 44.757 45.100 -0.015 0.000 0.821 232 G HN -0.066 nan 8.290 nan 0.000 0.526 233 K N 1.857 122.256 120.400 -0.002 0.000 2.097 233 K HA -0.067 4.256 4.320 0.004 0.000 0.205 233 K C 1.844 178.441 176.600 -0.005 0.000 1.050 233 K CA 1.314 57.599 56.287 -0.003 0.000 0.938 233 K CB -0.002 32.501 32.500 0.005 0.000 0.718 233 K HN 0.489 nan 8.250 nan 0.000 0.442 234 D N 0.464 120.876 120.400 0.020 0.000 2.363 234 D HA -0.063 4.579 4.640 0.004 0.000 0.226 234 D C 0.854 177.165 176.300 0.018 0.000 1.020 234 D CA -0.036 53.994 54.000 0.049 0.000 0.892 234 D CB -0.625 40.252 40.800 0.127 0.000 0.900 234 D HN -0.005 nan 8.370 nan 0.000 0.531 235 V N -2.491 117.415 119.914 -0.013 0.000 2.612 235 V HA 0.466 4.589 4.120 0.004 0.000 0.301 235 V C -0.127 175.922 176.094 -0.076 0.000 1.046 235 V CA -1.182 61.105 62.300 -0.021 0.000 0.946 235 V CB 1.900 33.716 31.823 -0.011 0.000 1.003 235 V HN -0.233 nan 8.190 nan 0.000 0.459 236 K N 4.551 124.902 120.400 -0.082 0.000 2.205 236 K HA 0.552 4.875 4.320 0.004 0.000 0.279 236 K C -0.590 176.015 176.600 0.008 0.000 1.027 236 K CA -0.279 55.965 56.287 -0.071 0.000 0.932 236 K CB 1.920 34.362 32.500 -0.096 0.000 1.032 236 K HN 0.762 nan 8.250 nan 0.000 0.466 237 I N 4.441 125.012 120.570 0.002 0.000 2.306 237 I HA 0.120 4.293 4.170 0.004 0.000 0.288 237 I C -0.162 175.977 176.117 0.036 0.000 1.036 237 I CA -0.645 60.671 61.300 0.027 0.000 1.221 237 I CB 0.582 38.584 38.000 0.004 0.000 1.385 237 I HN 0.212 nan 8.210 nan 0.000 0.472 238 I N 8.010 128.630 120.570 0.083 0.000 2.313 238 I HA 0.162 4.334 4.170 0.004 0.000 0.286 238 I C 0.431 176.544 176.117 -0.006 0.000 1.091 238 I CA -0.645 60.657 61.300 0.003 0.000 1.216 238 I CB 0.442 38.364 38.000 -0.128 0.000 1.434 238 I HN 0.130 nan 8.210 nan 0.000 0.487 239 V N 6.772 126.687 119.914 0.001 0.000 2.720 239 V HA -0.096 4.027 4.120 0.004 0.000 0.307 239 V C 0.904 176.991 176.094 -0.012 0.000 1.071 239 V CA 0.122 62.430 62.300 0.015 0.000 1.199 239 V CB -0.205 31.643 31.823 0.041 0.000 0.900 239 V HN 0.587 nan 8.190 nan 0.000 0.494 240 K N 5.024 125.413 120.400 -0.020 0.000 2.316 240 K HA 0.467 4.790 4.320 0.004 0.000 0.267 240 K C -0.923 175.645 176.600 -0.054 0.000 1.025 240 K CA -0.643 55.602 56.287 -0.070 0.000 0.896 240 K CB 1.162 33.593 32.500 -0.115 0.000 1.124 240 K HN 0.411 nan 8.250 nan 0.000 0.451 241 I N 4.521 125.063 120.570 -0.046 0.000 2.291 241 I HA 0.044 4.216 4.170 0.004 0.000 0.292 241 I C 0.789 176.869 176.117 -0.061 0.000 1.064 241 I CA 0.150 61.433 61.300 -0.029 0.000 1.269 241 I CB 0.224 38.193 38.000 -0.053 0.000 1.418 241 I HN 0.741 nan 8.210 nan 0.000 0.485 242 E N 4.793 124.976 120.200 -0.029 0.000 2.846 242 E HA 0.177 4.530 4.350 0.004 0.000 0.211 242 E C -0.299 176.347 176.600 0.077 0.000 0.975 242 E CA -0.475 55.916 56.400 -0.016 0.000 1.211 242 E CB 0.499 30.128 29.700 -0.118 0.000 1.052 242 E HN 0.629 nan 8.360 nan 0.000 0.487 243 N N 0.246 118.988 118.700 0.071 0.000 2.934 243 N HA 0.008 4.751 4.740 0.004 0.000 0.253 243 N C 0.347 175.879 175.510 0.037 0.000 1.466 243 N CA -0.646 52.446 53.050 0.069 0.000 0.858 243 N CB 1.590 40.142 38.487 0.109 0.000 1.459 243 N HN -0.105 nan 8.380 nan 0.000 0.532 244 Q N 0.041 119.857 119.800 0.026 0.000 2.119 244 Q HA -0.043 4.299 4.340 0.004 0.000 0.201 244 Q C 1.769 177.788 176.000 0.031 0.000 0.972 244 Q CA 1.860 57.674 55.803 0.019 0.000 0.847 244 Q CB -0.100 28.646 28.738 0.013 0.000 0.903 244 Q HN 0.721 nan 8.270 nan 0.000 0.433 245 Q N -1.349 118.473 119.800 0.037 0.000 2.181 245 Q HA -0.102 4.241 4.340 0.004 0.000 0.205 245 Q C 1.613 177.647 176.000 0.057 0.000 0.980 245 Q CA 1.594 57.421 55.803 0.041 0.000 0.862 245 Q CB -0.411 28.350 28.738 0.038 0.000 0.905 245 Q HN 0.528 nan 8.270 nan 0.000 0.429 246 G N -1.071 107.769 108.800 0.067 0.000 2.623 246 G HA2 -0.089 3.873 3.960 0.004 0.000 0.214 246 G HA3 -0.089 3.873 3.960 0.004 0.000 0.214 246 G C 1.196 176.165 174.900 0.115 0.000 1.138 246 G CA 0.568 45.722 45.100 0.091 0.000 0.794 246 G HN 0.315 nan 8.290 nan 0.000 0.535 247 V N 0.746 120.701 119.914 0.069 0.000 2.581 247 V HA 0.086 4.208 4.120 0.004 0.000 0.240 247 V C 1.474 177.618 176.094 0.085 0.000 1.054 247 V CA 0.679 63.013 62.300 0.058 0.000 1.076 247 V CB -0.136 31.679 31.823 -0.013 0.000 0.748 247 V HN 0.207 nan 8.190 nan 0.000 0.474 248 N N 2.329 121.063 118.700 0.056 0.000 2.586 248 N HA 0.003 4.746 4.740 0.004 0.000 0.206 248 N C 0.442 175.987 175.510 0.059 0.000 1.377 248 N CA 0.556 53.635 53.050 0.048 0.000 0.871 248 N CB -0.376 38.130 38.487 0.032 0.000 1.107 248 N HN 0.512 nan 8.380 nan 0.000 0.462 249 N N -1.852 116.903 118.700 0.091 0.000 1.837 249 N HA -0.027 4.716 4.740 0.004 0.000 0.228 249 N C 0.751 176.318 175.510 0.096 0.000 1.442 249 N CA -0.267 52.827 53.050 0.074 0.000 0.706 249 N CB -0.272 38.246 38.487 0.051 0.000 1.030 249 N HN 0.032 nan 8.380 nan 0.000 0.553 250 F N 3.010 122.954 119.950 -0.010 0.000 2.063 250 F HA -0.318 4.212 4.527 0.005 0.000 0.296 250 F C 1.783 177.574 175.800 -0.015 0.000 1.093 250 F CA 2.173 60.164 58.000 -0.014 0.000 1.229 250 F CB -0.124 38.865 39.000 -0.018 0.000 0.971 250 F HN -0.035 nan 8.300 nan 0.000 0.491 251 D N -0.060 120.289 120.400 -0.085 0.000 2.116 251 D HA -0.226 4.417 4.640 0.004 0.000 0.193 251 D C 2.185 178.366 176.300 -0.198 0.000 0.998 251 D CA 1.807 55.700 54.000 -0.178 0.000 0.836 251 D CB -0.481 40.301 40.800 -0.030 0.000 0.951 251 D HN 0.391 nan 8.370 nan 0.000 0.449 252 E N 0.274 120.403 120.200 -0.118 0.000 2.208 252 E HA -0.022 4.331 4.350 0.004 0.000 0.193 252 E C 2.127 178.649 176.600 -0.130 0.000 0.988 252 E CA 0.328 56.668 56.400 -0.099 0.000 0.828 252 E CB -0.203 29.466 29.700 -0.052 0.000 0.763 252 E HN 0.338 nan 8.360 nan 0.000 0.478 253 I N -0.052 120.416 120.570 -0.170 0.000 2.333 253 I HA -0.169 4.003 4.170 0.004 0.000 0.246 253 I C 2.374 178.334 176.117 -0.261 0.000 1.106 253 I CA 0.447 61.647 61.300 -0.168 0.000 1.411 253 I CB -0.180 37.753 38.000 -0.111 0.000 1.082 253 I HN 0.160 nan 8.210 nan 0.000 0.420 254 L N 1.008 121.936 121.223 -0.491 0.000 2.081 254 L HA -0.262 4.081 4.340 0.004 0.000 0.212 254 L C 2.653 179.364 176.870 -0.265 0.000 1.080 254 L CA 1.538 56.066 54.840 -0.519 0.000 0.754 254 L CB -0.344 41.257 42.059 -0.763 0.000 0.893 254 L HN 0.252 nan 8.230 nan 0.000 0.433 255 K N -0.183 120.090 120.400 -0.212 0.000 1.980 255 K HA -0.238 4.085 4.320 0.004 0.000 0.223 255 K C 1.858 178.397 176.600 -0.102 0.000 1.052 255 K CA 2.226 58.434 56.287 -0.132 0.000 0.974 255 K CB -1.200 31.238 32.500 -0.103 0.000 0.734 255 K HN 0.444 nan 8.250 nan 0.000 0.447 256 V N -0.596 119.265 119.914 -0.089 0.000 2.759 256 V HA -0.077 4.045 4.120 0.004 0.000 0.256 256 V C 1.601 177.658 176.094 -0.061 0.000 1.080 256 V CA 1.307 63.568 62.300 -0.065 0.000 1.101 256 V CB -0.830 30.962 31.823 -0.051 0.000 0.698 256 V HN 0.293 nan 8.190 nan 0.000 0.477 257 T N 0.152 114.661 114.554 -0.075 0.000 2.766 257 T HA 0.139 4.492 4.350 0.004 0.000 0.295 257 T C 0.693 175.363 174.700 -0.049 0.000 1.024 257 T CA 0.529 62.595 62.100 -0.057 0.000 1.018 257 T CB 1.054 69.889 68.868 -0.056 0.000 1.002 257 T HN 0.465 nan 8.240 nan 0.000 0.532 258 D N 0.684 121.064 120.400 -0.033 0.000 2.259 258 D HA 0.273 4.916 4.640 0.004 0.000 0.216 258 D C 0.955 177.255 176.300 0.000 0.000 0.961 258 D CA 0.860 54.846 54.000 -0.023 0.000 0.878 258 D CB -0.135 40.647 40.800 -0.031 0.000 1.009 258 D HN 0.672 nan 8.370 nan 0.000 0.490 259 G N -0.944 107.854 108.800 -0.002 0.000 2.975 259 G HA2 0.587 4.550 3.960 0.004 0.000 0.291 259 G HA3 0.587 4.550 3.960 0.004 0.000 0.291 259 G C -1.703 173.200 174.900 0.005 0.000 1.334 259 G CA -0.406 44.698 45.100 0.006 0.000 0.843 259 G HN 0.163 nan 8.290 nan 0.000 0.548 260 V N -0.339 119.575 119.914 -0.000 0.000 2.950 260 V HA 0.749 4.871 4.120 0.004 0.000 0.295 260 V C -1.590 174.469 176.094 -0.059 0.000 1.297 260 V CA -0.785 61.535 62.300 0.033 0.000 0.962 260 V CB 1.829 33.783 31.823 0.219 0.000 1.081 260 V HN 1.037 nan 8.190 nan 0.000 0.432 261 M N 6.588 126.125 119.600 -0.105 0.000 2.326 261 M HA 0.596 5.079 4.480 0.004 0.000 0.306 261 M C -1.337 174.884 176.300 -0.132 0.000 1.054 261 M CA -0.701 54.497 55.300 -0.169 0.000 0.922 261 M CB 1.998 34.420 32.600 -0.296 0.000 1.632 261 M HN 0.603 nan 8.290 nan 0.000 0.436 262 V N 4.775 124.611 119.914 -0.130 0.000 2.302 262 V HA 0.193 4.316 4.120 0.004 0.000 0.244 262 V C 0.922 176.949 176.094 -0.112 0.000 1.160 262 V CA -0.369 61.856 62.300 -0.126 0.000 1.127 262 V CB -0.681 31.069 31.823 -0.123 0.000 1.253 262 V HN 0.858 nan 8.190 nan 0.000 0.496 263 A N 4.904 127.654 122.820 -0.117 0.000 2.993 263 A HA 0.190 4.513 4.320 0.004 0.000 0.281 263 A C 1.693 179.221 177.584 -0.093 0.000 1.847 263 A CA -0.098 51.869 52.037 -0.117 0.000 1.470 263 A CB -0.553 18.349 19.000 -0.163 0.000 1.028 263 A HN 0.854 nan 8.150 nan 0.000 0.604 264 R N 1.582 122.038 120.500 -0.074 0.000 2.097 264 R HA -0.182 4.161 4.340 0.004 0.000 0.236 264 R C 2.418 178.691 176.300 -0.045 0.000 1.135 264 R CA 1.983 58.048 56.100 -0.057 0.000 0.934 264 R CB -0.581 29.692 30.300 -0.044 0.000 0.846 264 R HN 0.767 nan 8.270 nan 0.000 0.431 265 G N 1.172 109.952 108.800 -0.034 0.000 2.896 265 G HA2 -0.408 3.554 3.960 0.004 0.000 0.225 265 G HA3 -0.408 3.554 3.960 0.004 0.000 0.225 265 G C 0.726 175.621 174.900 -0.008 0.000 1.265 265 G CA 1.947 47.038 45.100 -0.014 0.000 0.778 265 G HN 0.357 nan 8.290 nan 0.000 0.714 266 D N 0.044 120.446 120.400 0.003 0.000 2.123 266 D HA -0.082 4.560 4.640 0.004 0.000 0.196 266 D C 2.338 178.649 176.300 0.017 0.000 0.992 266 D CA 0.893 54.929 54.000 0.059 0.000 0.833 266 D CB -0.377 40.542 40.800 0.198 0.000 0.954 266 D HN 0.180 nan 8.370 nan 0.000 0.455 267 L N 0.819 122.036 121.223 -0.011 0.000 2.034 267 L HA -0.143 4.199 4.340 0.004 0.000 0.217 267 L C 2.209 179.050 176.870 -0.048 0.000 1.077 267 L CA 2.179 57.002 54.840 -0.028 0.000 0.769 267 L CB -0.986 41.042 42.059 -0.052 0.000 0.890 267 L HN 0.161 nan 8.230 nan 0.000 0.435 268 G N -1.115 107.653 108.800 -0.052 0.000 2.471 268 G HA2 -0.142 3.820 3.960 0.004 0.000 0.219 268 G HA3 -0.142 3.820 3.960 0.004 0.000 0.219 268 G C 1.378 176.212 174.900 -0.109 0.000 1.125 268 G CA 0.816 45.877 45.100 -0.066 0.000 0.775 268 G HN 0.384 nan 8.290 nan 0.000 0.548 269 I N 0.249 120.747 120.570 -0.120 0.000 2.556 269 I HA 0.098 4.270 4.170 0.004 0.000 0.251 269 I C 2.431 178.382 176.117 -0.277 0.000 1.105 269 I CA 0.472 61.628 61.300 -0.240 0.000 1.436 269 I CB -1.005 36.906 38.000 -0.148 0.000 1.139 269 I HN 0.067 nan 8.210 nan 0.000 0.438 270 E N 1.660 121.786 120.200 -0.123 0.000 2.021 270 E HA -0.127 4.226 4.350 0.004 0.000 0.200 270 E C 1.051 177.595 176.600 -0.092 0.000 1.015 270 E CA 1.241 57.595 56.400 -0.077 0.000 0.824 270 E CB -0.234 29.464 29.700 -0.003 0.000 0.762 270 E HN 0.577 nan 8.360 nan 0.000 0.454 271 I N -2.948 117.576 120.570 -0.077 0.000 2.947 271 I HA 0.477 4.650 4.170 0.004 0.000 0.314 271 I C -2.258 173.814 176.117 -0.075 0.000 1.028 271 I CA -2.822 58.441 61.300 -0.061 0.000 1.077 271 I CB 1.577 39.553 38.000 -0.040 0.000 1.274 271 I HN -0.204 nan 8.210 nan 0.000 0.485 272 P HA -0.023 nan 4.420 nan 0.000 0.264 272 P C 0.149 177.421 177.300 -0.047 0.000 1.179 272 P CA 0.411 63.486 63.100 -0.041 0.000 0.763 272 P CB 0.732 32.420 31.700 -0.020 0.000 0.806 273 A N 7.006 129.801 122.820 -0.043 0.000 1.858 273 A HA -0.110 4.213 4.320 0.004 0.000 0.216 273 A C -0.305 177.261 177.584 -0.030 0.000 1.190 273 A CA 1.667 53.681 52.037 -0.038 0.000 0.617 273 A CB -2.423 16.561 19.000 -0.028 0.000 0.827 273 A HN 0.505 nan 8.150 nan 0.000 0.443 274 P HA -0.184 nan 4.420 nan 0.000 0.218 274 P C 0.970 178.255 177.300 -0.025 0.000 1.148 274 P CA 1.368 64.456 63.100 -0.020 0.000 0.822 274 P CB -0.262 31.430 31.700 -0.014 0.000 0.784 275 E N -0.104 120.080 120.200 -0.027 0.000 2.130 275 E HA -0.126 4.227 4.350 0.004 0.000 0.196 275 E C 2.135 178.711 176.600 -0.041 0.000 0.998 275 E CA 1.090 57.471 56.400 -0.032 0.000 0.806 275 E CB -0.653 29.028 29.700 -0.032 0.000 0.738 275 E HN 0.087 nan 8.360 nan 0.000 0.459 276 V N 1.822 121.709 119.914 -0.044 0.000 2.250 276 V HA -0.320 3.803 4.120 0.004 0.000 0.250 276 V C 2.442 178.504 176.094 -0.053 0.000 1.060 276 V CA 1.962 64.230 62.300 -0.053 0.000 1.030 276 V CB -0.674 31.119 31.823 -0.049 0.000 0.643 276 V HN 0.254 nan 8.190 nan 0.000 0.445 277 L N 0.632 121.830 121.223 -0.042 0.000 2.058 277 L HA -0.325 4.018 4.340 0.004 0.000 0.226 277 L C 2.307 179.151 176.870 -0.044 0.000 1.089 277 L CA 3.016 57.833 54.840 -0.038 0.000 0.799 277 L CB -0.902 41.140 42.059 -0.029 0.000 0.900 277 L HN 0.288 nan 8.230 nan 0.000 0.442 278 A N -1.815 120.978 122.820 -0.044 0.000 1.903 278 A HA -0.002 4.321 4.320 0.004 0.000 0.213 278 A C 2.017 179.562 177.584 -0.065 0.000 1.185 278 A CA 1.202 53.211 52.037 -0.047 0.000 0.628 278 A CB -0.834 18.143 19.000 -0.038 0.000 0.830 278 A HN 0.317 nan 8.150 nan 0.000 0.446 279 V N 0.623 120.494 119.914 -0.072 0.000 3.330 279 V HA -0.217 3.906 4.120 0.004 0.000 0.273 279 V C 2.268 178.284 176.094 -0.130 0.000 1.179 279 V CA 1.944 64.184 62.300 -0.100 0.000 1.174 279 V CB -1.004 30.765 31.823 -0.091 0.000 0.794 279 V HN 0.744 nan 8.190 nan 0.000 0.527 280 Q N 0.710 120.447 119.800 -0.106 0.000 2.141 280 Q HA -0.081 4.261 4.340 0.004 0.000 0.194 280 Q C 2.239 178.171 176.000 -0.113 0.000 0.975 280 Q CA 0.670 56.405 55.803 -0.113 0.000 0.834 280 Q CB 0.061 28.750 28.738 -0.081 0.000 0.916 280 Q HN 0.564 nan 8.270 nan 0.000 0.484 281 K N 0.822 121.172 120.400 -0.083 0.000 2.152 281 K HA -0.196 4.127 4.320 0.004 0.000 0.206 281 K C 2.086 178.641 176.600 -0.075 0.000 1.048 281 K CA 1.492 57.738 56.287 -0.069 0.000 0.933 281 K CB -0.110 32.360 32.500 -0.050 0.000 0.721 281 K HN 0.084 nan 8.250 nan 0.000 0.447 282 K N 0.703 121.048 120.400 -0.091 0.000 2.057 282 K HA -0.112 4.211 4.320 0.004 0.000 0.206 282 K C 1.772 178.295 176.600 -0.129 0.000 1.050 282 K CA 0.915 57.149 56.287 -0.089 0.000 0.935 282 K CB 0.087 32.533 32.500 -0.090 0.000 0.715 282 K HN -0.056 nan 8.250 nan 0.000 0.439 283 L N 0.963 122.037 121.223 -0.248 0.000 2.156 283 L HA -0.030 4.312 4.340 0.004 0.000 0.208 283 L C 1.942 178.698 176.870 -0.191 0.000 1.095 283 L CA 1.355 55.925 54.840 -0.451 0.000 0.770 283 L CB -0.342 41.303 42.059 -0.690 0.000 0.914 283 L HN 0.234 nan 8.230 nan 0.000 0.439 284 I N -1.040 119.458 120.570 -0.120 0.000 2.286 284 I HA -0.216 3.957 4.170 0.004 0.000 0.245 284 I C 2.553 178.660 176.117 -0.016 0.000 1.104 284 I CA 0.967 62.236 61.300 -0.052 0.000 1.397 284 I CB -0.481 37.486 38.000 -0.056 0.000 1.072 284 I HN 0.176 nan 8.210 nan 0.000 0.417 285 A N 1.100 123.905 122.820 -0.024 0.000 1.877 285 A HA -0.222 4.100 4.320 0.004 0.000 0.216 285 A C 2.316 179.914 177.584 0.023 0.000 1.186 285 A CA 1.661 53.692 52.037 -0.010 0.000 0.620 285 A CB -0.467 18.523 19.000 -0.017 0.000 0.822 285 A HN 0.290 nan 8.150 nan 0.000 0.443 286 K N -0.040 120.400 120.400 0.067 0.000 2.097 286 K HA -0.083 4.239 4.320 0.004 0.000 0.206 286 K C 2.371 179.069 176.600 0.162 0.000 1.049 286 K CA 1.469 57.848 56.287 0.153 0.000 0.933 286 K CB -0.158 32.546 32.500 0.340 0.000 0.717 286 K HN 0.459 nan 8.250 nan 0.000 0.442 287 S N 1.146 116.954 115.700 0.180 0.000 2.345 287 S HA -0.123 4.350 4.470 0.004 0.000 0.220 287 S C 1.561 176.183 174.600 0.037 0.000 1.031 287 S CA 1.400 59.683 58.200 0.138 0.000 0.996 287 S CB -0.449 62.834 63.200 0.138 0.000 0.882 287 S HN 0.372 nan 8.310 nan 0.000 0.445 288 N N 1.130 119.836 118.700 0.011 0.000 2.060 288 N HA -0.160 4.583 4.740 0.004 0.000 0.195 288 N C 1.678 177.146 175.510 -0.070 0.000 1.028 288 N CA 1.204 54.232 53.050 -0.037 0.000 0.861 288 N CB -0.282 38.180 38.487 -0.042 0.000 1.029 288 N HN 0.123 nan 8.380 nan 0.000 0.428 289 L N 1.262 122.458 121.223 -0.045 0.000 1.989 289 L HA -0.110 4.233 4.340 0.004 0.000 0.211 289 L C 2.206 179.040 176.870 -0.061 0.000 1.071 289 L CA 1.583 56.389 54.840 -0.058 0.000 0.749 289 L CB -0.842 41.202 42.059 -0.025 0.000 0.890 289 L HN 0.143 nan 8.230 nan 0.000 0.431 290 A N -1.327 121.469 122.820 -0.040 0.000 2.125 290 A HA 0.127 4.449 4.320 0.004 0.000 0.219 290 A C 1.918 179.465 177.584 -0.061 0.000 1.156 290 A CA 1.320 53.326 52.037 -0.051 0.000 0.671 290 A CB -1.052 17.913 19.000 -0.059 0.000 0.794 290 A HN 0.875 nan 8.150 nan 0.000 0.459 291 G N -1.373 107.384 108.800 -0.071 0.000 2.179 291 G HA2 -0.278 3.685 3.960 0.004 0.000 0.260 291 G HA3 -0.278 3.685 3.960 0.004 0.000 0.260 291 G C 0.239 175.101 174.900 -0.064 0.000 0.977 291 G CA 0.590 45.636 45.100 -0.091 0.000 0.641 291 G HN 0.611 nan 8.290 nan 0.000 0.533 292 K N 1.806 122.186 120.400 -0.033 0.000 2.249 292 K HA 0.417 4.740 4.320 0.004 0.000 0.280 292 K C -2.233 174.393 176.600 0.043 0.000 1.033 292 K CA -1.637 54.650 56.287 -0.000 0.000 0.946 292 K CB 1.238 33.732 32.500 -0.010 0.000 1.005 292 K HN 0.063 nan 8.250 nan 0.000 0.469 293 P HA -0.051 nan 4.420 nan 0.000 0.261 293 P C -0.544 176.778 177.300 0.037 0.000 1.203 293 P CA 0.042 63.212 63.100 0.115 0.000 0.767 293 P CB 0.697 32.522 31.700 0.209 0.000 0.785 294 V N 5.676 125.600 119.914 0.017 0.000 2.732 294 V HA 0.528 4.650 4.120 0.004 0.000 0.310 294 V C -0.136 175.924 176.094 -0.057 0.000 1.053 294 V CA -1.047 61.242 62.300 -0.019 0.000 0.957 294 V CB 1.512 33.332 31.823 -0.006 0.000 1.018 294 V HN 0.335 nan 8.190 nan 0.000 0.452 295 I N 4.891 125.400 120.570 -0.101 0.000 2.533 295 I HA 0.403 4.576 4.170 0.004 0.000 0.290 295 I C -0.581 175.469 176.117 -0.111 0.000 1.056 295 I CA -0.258 60.969 61.300 -0.122 0.000 1.057 295 I CB 1.803 39.673 38.000 -0.216 0.000 1.240 295 I HN 0.626 nan 8.210 nan 0.000 0.423 296 C N 5.871 125.123 119.300 -0.080 0.000 2.350 296 C HA 0.931 5.394 4.460 0.004 0.000 0.348 296 C C 0.223 175.177 174.990 -0.061 0.000 1.260 296 C CA 0.048 59.024 59.018 -0.069 0.000 1.966 296 C CB -0.088 27.623 27.740 -0.049 0.000 2.380 296 C HN 0.879 nan 8.230 nan 0.000 0.535 297 A N 3.888 126.673 122.820 -0.058 0.000 2.594 297 A HA 0.844 5.166 4.320 0.004 0.000 0.295 297 A C -0.320 177.249 177.584 -0.024 0.000 1.071 297 A CA -0.101 51.913 52.037 -0.037 0.000 0.685 297 A CB 1.053 20.025 19.000 -0.047 0.000 1.285 297 A HN 1.357 nan 8.150 nan 0.000 0.405 298 T N 1.116 115.668 114.554 -0.003 0.000 0.552 298 T HA -0.082 4.271 4.350 0.004 0.000 0.773 298 T C 0.090 174.795 174.700 0.009 0.000 0.992 298 T CA 0.866 62.970 62.100 0.006 0.000 4.070 298 T CB -0.923 67.944 68.868 -0.002 0.000 2.299 298 T HN 1.710 nan 8.240 nan 0.000 0.397 299 Q N 0.534 120.347 119.800 0.021 0.000 2.481 299 Q HA -0.265 4.077 4.340 0.004 0.000 0.272 299 Q C 1.454 177.467 176.000 0.021 0.000 1.157 299 Q CA 1.401 57.220 55.803 0.026 0.000 0.935 299 Q CB -0.868 27.885 28.738 0.025 0.000 1.338 299 Q HN 0.778 nan 8.270 nan 0.000 0.494 300 M N -0.887 118.723 119.600 0.018 0.000 2.200 300 M HA -0.055 4.427 4.480 0.004 0.000 0.265 300 M C 1.007 177.321 176.300 0.022 0.000 1.066 300 M CA 1.367 56.676 55.300 0.015 0.000 1.127 300 M CB 0.291 32.897 32.600 0.011 0.000 1.379 300 M HN 0.262 nan 8.290 nan 0.000 0.420 301 L N -0.552 120.688 121.223 0.028 0.000 3.186 301 L HA 0.176 4.519 4.340 0.004 0.000 0.317 301 L C 1.122 178.020 176.870 0.046 0.000 1.296 301 L CA -0.373 54.488 54.840 0.035 0.000 0.870 301 L CB 0.337 42.415 42.059 0.032 0.000 1.302 301 L HN 0.038 nan 8.230 nan 0.000 0.590 302 E N 1.683 121.913 120.200 0.049 0.000 2.086 302 E HA -0.294 4.059 4.350 0.004 0.000 0.205 302 E C 2.171 178.828 176.600 0.096 0.000 1.027 302 E CA 2.533 58.972 56.400 0.065 0.000 0.830 302 E CB 0.057 29.799 29.700 0.070 0.000 0.751 302 E HN 0.498 nan 8.360 nan 0.000 0.456 303 S N -0.428 115.337 115.700 0.107 0.000 2.419 303 S HA -0.160 4.313 4.470 0.004 0.000 0.235 303 S C 1.852 176.541 174.600 0.149 0.000 1.019 303 S CA 1.250 59.541 58.200 0.151 0.000 0.982 303 S CB -0.376 62.891 63.200 0.111 0.000 0.789 303 S HN 0.346 nan 8.310 nan 0.000 0.490 304 M N 1.671 121.331 119.600 0.100 0.000 2.788 304 M HA 0.017 4.500 4.480 0.004 0.000 0.224 304 M C 1.037 177.406 176.300 0.116 0.000 1.078 304 M CA 0.550 55.914 55.300 0.106 0.000 1.046 304 M CB -0.747 31.894 32.600 0.069 0.000 1.690 304 M HN 0.469 nan 8.290 nan 0.000 0.532 305 T N -1.455 113.124 114.554 0.041 0.000 2.953 305 T HA -0.013 4.340 4.350 0.004 0.000 0.247 305 T C 0.944 175.463 174.700 -0.302 0.000 1.029 305 T CA 1.025 63.012 62.100 -0.187 0.000 1.144 305 T CB 0.031 68.665 68.868 -0.389 0.000 0.870 305 T HN 0.367 nan 8.240 nan 0.000 0.446 306 Y N 1.114 121.480 120.300 0.110 0.000 2.462 306 Y HA 0.408 4.958 4.550 0.000 0.000 0.261 306 Y C 0.552 176.611 175.900 0.264 0.000 1.146 306 Y CA -0.497 57.668 58.100 0.108 0.000 1.283 306 Y CB 0.099 38.600 38.460 0.069 0.000 1.090 306 Y HN 0.094 nan 8.280 nan 0.000 0.526 307 N N -0.145 118.808 118.700 0.421 0.000 2.262 307 N HA 0.224 4.967 4.740 0.004 0.000 0.295 307 N C -2.238 173.317 175.510 0.075 0.000 1.161 307 N CA -1.786 51.453 53.050 0.314 0.000 0.767 307 N CB 2.141 40.723 38.487 0.158 0.000 1.499 307 N HN -0.303 nan 8.380 nan 0.000 0.476 308 P HA -0.009 nan 4.420 nan 0.000 0.226 308 P C -0.278 176.870 177.300 -0.254 0.000 1.161 308 P CA 0.848 63.519 63.100 -0.715 0.000 0.804 308 P CB 0.773 31.950 31.700 -0.871 0.000 0.829 309 R N 1.053 121.469 120.500 -0.140 0.000 2.346 309 R HA 0.402 4.745 4.340 0.004 0.000 0.311 309 R C -2.196 174.094 176.300 -0.017 0.000 0.983 309 R CA -2.122 53.939 56.100 -0.065 0.000 0.880 309 R CB 1.164 31.435 30.300 -0.048 0.000 1.100 309 R HN 0.080 nan 8.270 nan 0.000 0.453 310 P HA 0.165 nan 4.420 nan 0.000 0.279 310 P C -0.633 176.676 177.300 0.016 0.000 1.276 310 P CA -0.401 62.709 63.100 0.016 0.000 0.801 310 P CB 0.859 32.568 31.700 0.015 0.000 1.127 311 T N -1.378 113.190 114.554 0.023 0.000 2.814 311 T HA 0.318 4.671 4.350 0.004 0.000 0.284 311 T C 1.527 176.236 174.700 0.014 0.000 0.998 311 T CA -0.748 61.364 62.100 0.019 0.000 0.935 311 T CB 0.638 69.520 68.868 0.024 0.000 1.167 311 T HN 0.220 nan 8.240 nan 0.000 0.545 312 R N 0.236 120.743 120.500 0.012 0.000 2.062 312 R HA 0.040 4.382 4.340 0.004 0.000 0.229 312 R C 2.759 179.065 176.300 0.009 0.000 1.128 312 R CA 1.325 57.431 56.100 0.009 0.000 0.960 312 R CB -1.454 28.851 30.300 0.008 0.000 0.855 312 R HN 0.779 nan 8.270 nan 0.000 0.432 313 A N 1.989 124.815 122.820 0.010 0.000 1.865 313 A HA -0.218 4.104 4.320 0.004 0.000 0.217 313 A C 2.087 179.677 177.584 0.010 0.000 1.191 313 A CA 1.679 53.722 52.037 0.009 0.000 0.623 313 A CB -0.474 18.532 19.000 0.010 0.000 0.826 313 A HN 0.398 nan 8.150 nan 0.000 0.444 314 E N -0.459 119.750 120.200 0.014 0.000 2.058 314 E HA -0.151 4.202 4.350 0.004 0.000 0.194 314 E C 2.055 178.663 176.600 0.013 0.000 0.997 314 E CA 1.415 57.824 56.400 0.015 0.000 0.801 314 E CB -0.416 29.297 29.700 0.022 0.000 0.746 314 E HN 0.403 nan 8.360 nan 0.000 0.450 315 V N 1.003 120.925 119.914 0.013 0.000 2.237 315 V HA -0.182 3.940 4.120 0.004 0.000 0.245 315 V C 1.798 177.898 176.094 0.010 0.000 1.046 315 V CA 1.565 63.872 62.300 0.012 0.000 1.007 315 V CB -0.279 31.550 31.823 0.011 0.000 0.638 315 V HN 0.122 nan 8.190 nan 0.000 0.445 316 S N -0.576 115.129 115.700 0.008 0.000 3.120 316 S HA -0.017 4.456 4.470 0.004 0.000 0.259 316 S C 0.895 175.496 174.600 0.003 0.000 1.191 316 S CA 0.842 59.046 58.200 0.006 0.000 1.257 316 S CB -0.586 62.617 63.200 0.005 0.000 0.964 316 S HN 0.761 nan 8.310 nan 0.000 0.473 317 D N -1.509 118.893 120.400 0.003 0.000 2.042 317 D HA 0.069 4.711 4.640 0.004 0.000 0.351 317 D C 1.432 177.732 176.300 -0.001 0.000 1.053 317 D CA 0.095 54.094 54.000 -0.001 0.000 0.903 317 D CB -0.044 40.756 40.800 0.001 0.000 1.749 317 D HN 0.150 nan 8.370 nan 0.000 0.537 318 V N 0.556 120.473 119.914 0.004 0.000 2.323 318 V HA 0.074 4.197 4.120 0.004 0.000 0.244 318 V C 2.502 178.600 176.094 0.007 0.000 1.041 318 V CA 2.139 64.442 62.300 0.006 0.000 1.025 318 V CB -0.736 31.095 31.823 0.012 0.000 0.656 318 V HN 0.377 nan 8.190 nan 0.000 0.451 319 G N -0.298 108.508 108.800 0.009 0.000 2.421 319 G HA2 -0.294 3.668 3.960 0.004 0.000 0.216 319 G HA3 -0.294 3.668 3.960 0.004 0.000 0.216 319 G C 1.418 176.320 174.900 0.004 0.000 1.171 319 G CA 1.198 46.305 45.100 0.011 0.000 0.775 319 G HN 0.574 nan 8.290 nan 0.000 0.543 320 N N 0.725 119.425 118.700 -0.001 0.000 2.069 320 N HA -0.050 4.692 4.740 0.004 0.000 0.191 320 N C 2.518 178.019 175.510 -0.014 0.000 1.031 320 N CA 1.264 54.309 53.050 -0.008 0.000 0.852 320 N CB -0.215 38.266 38.487 -0.010 0.000 1.018 320 N HN 0.309 nan 8.380 nan 0.000 0.423 321 A N 0.563 123.374 122.820 -0.014 0.000 1.986 321 A HA -0.168 4.155 4.320 0.004 0.000 0.220 321 A C 2.062 179.636 177.584 -0.018 0.000 1.171 321 A CA 1.240 53.265 52.037 -0.021 0.000 0.640 321 A CB -0.694 18.293 19.000 -0.021 0.000 0.811 321 A HN 0.295 nan 8.150 nan 0.000 0.451 322 I N -1.010 119.555 120.570 -0.009 0.000 2.406 322 I HA -0.139 4.034 4.170 0.004 0.000 0.249 322 I C 1.992 178.101 176.117 -0.013 0.000 1.122 322 I CA 0.366 61.664 61.300 -0.003 0.000 1.431 322 I CB -0.137 37.871 38.000 0.012 0.000 1.087 322 I HN 0.184 nan 8.210 nan 0.000 0.424 323 L N 0.454 121.667 121.223 -0.017 0.000 2.093 323 L HA -0.199 4.144 4.340 0.004 0.000 0.208 323 L C 1.734 178.583 176.870 -0.035 0.000 1.085 323 L CA 1.798 56.620 54.840 -0.030 0.000 0.755 323 L CB -1.250 40.794 42.059 -0.024 0.000 0.904 323 L HN 0.269 nan 8.230 nan 0.000 0.435 324 D N -0.529 119.853 120.400 -0.030 0.000 2.378 324 D HA 0.095 4.738 4.640 0.004 0.000 0.227 324 D C 1.689 177.969 176.300 -0.033 0.000 1.012 324 D CA 0.996 54.976 54.000 -0.033 0.000 0.905 324 D CB 0.092 40.871 40.800 -0.036 0.000 0.895 324 D HN 0.408 nan 8.370 nan 0.000 0.532 325 G N -0.233 108.550 108.800 -0.029 0.000 2.168 325 G HA2 -0.123 3.840 3.960 0.004 0.000 0.197 325 G HA3 -0.123 3.840 3.960 0.004 0.000 0.197 325 G C 0.470 175.361 174.900 -0.015 0.000 0.997 325 G CA -0.069 45.017 45.100 -0.023 0.000 0.658 325 G HN 0.595 nan 8.290 nan 0.000 0.513 326 A N -0.023 122.786 122.820 -0.018 0.000 2.511 326 A HA 0.541 4.864 4.320 0.004 0.000 0.242 326 A C 0.905 178.486 177.584 -0.004 0.000 1.069 326 A CA 1.218 53.244 52.037 -0.018 0.000 0.763 326 A CB 0.212 19.196 19.000 -0.026 0.000 1.001 326 A HN 0.290 nan 8.150 nan 0.000 0.498 327 D N -0.296 120.102 120.400 -0.003 0.000 2.327 327 D HA 0.162 4.805 4.640 0.004 0.000 0.205 327 D C -0.251 176.045 176.300 -0.006 0.000 0.989 327 D CA 0.965 54.972 54.000 0.011 0.000 0.873 327 D CB 0.219 41.039 40.800 0.034 0.000 0.955 327 D HN 0.559 nan 8.370 nan 0.000 0.515 328 C N -0.134 119.154 119.300 -0.021 0.000 3.086 328 C HA 0.643 5.106 4.460 0.004 0.000 0.311 328 C C -0.749 174.225 174.990 -0.026 0.000 1.260 328 C CA -1.202 57.801 59.018 -0.025 0.000 1.426 328 C CB 1.510 29.227 27.740 -0.037 0.000 1.826 328 C HN 0.010 nan 8.230 nan 0.000 0.474 329 V N 0.522 120.428 119.914 -0.013 0.000 2.555 329 V HA 0.754 4.877 4.120 0.004 0.000 0.302 329 V C -0.416 175.678 176.094 0.001 0.000 1.038 329 V CA -0.512 61.783 62.300 -0.008 0.000 0.887 329 V CB 1.463 33.288 31.823 0.003 0.000 0.991 329 V HN 0.987 nan 8.190 nan 0.000 0.434 330 M N 3.910 123.511 119.600 0.001 0.000 2.753 330 M HA 0.779 5.262 4.480 0.004 0.000 0.299 330 M C -1.587 174.730 176.300 0.027 0.000 1.219 330 M CA -0.791 54.522 55.300 0.021 0.000 0.900 330 M CB 2.112 34.723 32.600 0.019 0.000 1.628 330 M HN 0.689 nan 8.290 nan 0.000 0.502 331 L N 1.322 122.570 121.223 0.042 0.000 2.541 331 L HA 0.325 4.668 4.340 0.004 0.000 0.266 331 L C -0.463 176.436 176.870 0.049 0.000 0.966 331 L CA -0.324 54.539 54.840 0.039 0.000 0.871 331 L CB 2.139 44.220 42.059 0.036 0.000 1.232 331 L HN 0.798 nan 8.230 nan 0.000 0.408 332 S N 1.504 117.232 115.700 0.046 0.000 2.477 332 S HA 0.074 4.547 4.470 0.004 0.000 0.162 332 S C 1.560 176.187 174.600 0.044 0.000 0.909 332 S CA 0.692 58.925 58.200 0.055 0.000 1.147 332 S CB -0.081 63.152 63.200 0.055 0.000 0.740 332 S HN 0.833 nan 8.310 nan 0.000 0.478 333 G N 0.709 109.530 108.800 0.035 0.000 2.848 333 G HA2 -0.004 3.959 3.960 0.004 0.000 0.208 333 G HA3 -0.004 3.959 3.960 0.004 0.000 0.208 333 G C 0.701 175.586 174.900 -0.024 0.000 1.152 333 G CA 0.206 45.312 45.100 0.011 0.000 0.789 333 G HN 0.491 nan 8.290 nan 0.000 0.531 334 E N -0.443 119.754 120.200 -0.006 0.000 2.481 334 E HA 0.086 4.438 4.350 0.004 0.000 0.195 334 E C 1.861 178.457 176.600 -0.007 0.000 1.047 334 E CA 0.823 57.215 56.400 -0.013 0.000 0.867 334 E CB 0.400 30.108 29.700 0.013 0.000 0.858 334 E HN 0.299 nan 8.360 nan 0.000 0.513 335 T N -1.133 113.422 114.554 0.002 0.000 3.010 335 T HA 0.223 4.576 4.350 0.004 0.000 0.252 335 T C 1.528 176.233 174.700 0.007 0.000 0.963 335 T CA 0.335 62.441 62.100 0.009 0.000 0.952 335 T CB 0.469 69.354 68.868 0.027 0.000 1.182 335 T HN 0.137 nan 8.240 nan 0.000 0.495 336 A N 0.761 123.590 122.820 0.015 0.000 2.275 336 A HA 0.381 4.703 4.320 0.004 0.000 0.212 336 A C 1.543 179.126 177.584 -0.002 0.000 1.201 336 A CA 0.562 52.613 52.037 0.023 0.000 0.843 336 A CB 0.004 19.037 19.000 0.055 0.000 0.873 336 A HN 0.238 nan 8.150 nan 0.000 0.492 337 K N -1.108 119.271 120.400 -0.035 0.000 2.598 337 K HA 0.120 4.443 4.320 0.004 0.000 0.185 337 K C 0.422 176.937 176.600 -0.141 0.000 1.458 337 K CA 0.449 56.696 56.287 -0.066 0.000 1.079 337 K CB 0.392 32.865 32.500 -0.045 0.000 1.253 337 K HN 0.353 nan 8.250 nan 0.000 0.592 338 G N 0.065 108.776 108.800 -0.149 0.000 2.462 338 G HA2 0.190 4.153 3.960 0.004 0.000 0.319 338 G HA3 0.190 4.153 3.960 0.004 0.000 0.319 338 G C 0.219 174.976 174.900 -0.239 0.000 1.171 338 G CA -0.485 44.476 45.100 -0.232 0.000 0.920 338 G HN 0.091 nan 8.290 nan 0.000 0.499 339 N N -0.990 117.482 118.700 -0.379 0.000 2.376 339 N HA -0.024 4.719 4.740 0.004 0.000 0.177 339 N C -0.382 174.772 175.510 -0.593 0.000 1.024 339 N CA 0.920 53.634 53.050 -0.560 0.000 0.893 339 N CB 0.299 38.259 38.487 -0.878 0.000 0.980 339 N HN 0.486 nan 8.380 nan 0.000 0.439 340 Y N 0.209 120.479 120.300 -0.051 0.000 2.638 340 Y HA 0.331 4.884 4.550 0.004 0.000 0.367 340 Y C -1.769 174.116 175.900 -0.025 0.000 1.001 340 Y CA -2.154 55.929 58.100 -0.027 0.000 1.133 340 Y CB 0.941 39.391 38.460 -0.017 0.000 1.199 340 Y HN 0.032 nan 8.280 nan 0.000 0.642 341 P HA -0.138 nan 4.420 nan 0.000 0.220 341 P C 1.474 178.808 177.300 0.057 0.000 1.152 341 P CA 1.243 64.372 63.100 0.048 0.000 0.812 341 P CB 0.402 32.112 31.700 0.017 0.000 0.792 342 I N -0.943 119.667 120.570 0.066 0.000 2.252 342 I HA -0.172 4.000 4.170 0.004 0.000 0.245 342 I C 1.567 177.714 176.117 0.050 0.000 1.102 342 I CA 1.674 63.005 61.300 0.053 0.000 1.385 342 I CB -2.350 35.681 38.000 0.051 0.000 1.064 342 I HN -0.050 nan 8.210 nan 0.000 0.414 343 N N 1.863 120.602 118.700 0.065 0.000 2.309 343 N HA -0.029 4.714 4.740 0.004 0.000 0.182 343 N C 2.090 177.620 175.510 0.034 0.000 1.018 343 N CA 1.092 54.163 53.050 0.035 0.000 0.876 343 N CB -0.062 38.429 38.487 0.005 0.000 0.972 343 N HN 0.494 nan 8.380 nan 0.000 0.434 344 A N 1.272 124.123 122.820 0.052 0.000 1.841 344 A HA -0.128 4.195 4.320 0.004 0.000 0.216 344 A C 2.439 180.042 177.584 0.032 0.000 1.199 344 A CA 1.398 53.460 52.037 0.042 0.000 0.621 344 A CB -1.018 18.009 19.000 0.045 0.000 0.835 344 A HN 0.079 nan 8.150 nan 0.000 0.445 345 V N -0.054 119.879 119.914 0.032 0.000 2.392 345 V HA -0.241 3.882 4.120 0.004 0.000 0.249 345 V C 2.634 178.745 176.094 0.027 0.000 1.059 345 V CA 2.443 64.760 62.300 0.029 0.000 1.051 345 V CB -1.403 30.437 31.823 0.028 0.000 0.658 345 V HN 0.618 nan 8.190 nan 0.000 0.455 346 T N -0.733 113.837 114.554 0.026 0.000 2.962 346 T HA -0.135 4.217 4.350 0.004 0.000 0.270 346 T C 1.861 176.572 174.700 0.019 0.000 1.088 346 T CA 1.835 63.949 62.100 0.022 0.000 1.127 346 T CB -0.193 68.686 68.868 0.017 0.000 0.883 346 T HN 0.576 nan 8.240 nan 0.000 0.493 347 T N 1.068 115.632 114.554 0.018 0.000 3.010 347 T HA 0.232 4.585 4.350 0.004 0.000 0.252 347 T C 1.890 176.601 174.700 0.020 0.000 1.047 347 T CA 0.295 62.404 62.100 0.015 0.000 1.140 347 T CB -0.138 68.737 68.868 0.011 0.000 0.885 347 T HN 0.235 nan 8.240 nan 0.000 0.464 348 M N 1.694 121.307 119.600 0.022 0.000 2.115 348 M HA -0.124 4.359 4.480 0.004 0.000 0.258 348 M C 2.467 178.783 176.300 0.027 0.000 1.071 348 M CA 2.143 57.456 55.300 0.023 0.000 1.100 348 M CB -0.446 32.168 32.600 0.023 0.000 1.292 348 M HN 0.279 nan 8.290 nan 0.000 0.415 349 A N 0.378 123.216 122.820 0.030 0.000 1.870 349 A HA -0.314 4.008 4.320 0.004 0.000 0.219 349 A C 1.841 179.449 177.584 0.039 0.000 1.224 349 A CA 2.529 54.588 52.037 0.037 0.000 0.650 349 A CB -1.435 17.588 19.000 0.038 0.000 0.836 349 A HN 0.748 nan 8.150 nan 0.000 0.454 350 E N -1.421 118.799 120.200 0.033 0.000 2.147 350 E HA -0.188 4.164 4.350 0.004 0.000 0.199 350 E C 2.065 178.685 176.600 0.034 0.000 1.005 350 E CA 1.666 58.085 56.400 0.032 0.000 0.810 350 E CB -0.439 29.275 29.700 0.024 0.000 0.736 350 E HN 0.643 nan 8.360 nan 0.000 0.460 351 T N 0.464 115.036 114.554 0.030 0.000 2.857 351 T HA -0.048 4.304 4.350 0.004 0.000 0.266 351 T C 1.934 176.656 174.700 0.037 0.000 1.048 351 T CA 0.953 63.070 62.100 0.030 0.000 1.139 351 T CB -0.109 68.773 68.868 0.023 0.000 0.874 351 T HN 0.270 nan 8.240 nan 0.000 0.455 352 A N 0.952 123.797 122.820 0.041 0.000 1.933 352 A HA -0.055 4.268 4.320 0.004 0.000 0.218 352 A C 2.489 180.113 177.584 0.066 0.000 1.175 352 A CA 1.296 53.362 52.037 0.049 0.000 0.628 352 A CB -0.881 18.148 19.000 0.048 0.000 0.814 352 A HN 0.379 nan 8.150 nan 0.000 0.444 353 V N 0.016 119.972 119.914 0.069 0.000 2.427 353 V HA -0.214 3.909 4.120 0.004 0.000 0.248 353 V C 2.311 178.452 176.094 0.078 0.000 1.051 353 V CA 1.804 64.153 62.300 0.082 0.000 1.048 353 V CB -0.611 31.258 31.823 0.076 0.000 0.666 353 V HN 0.571 nan 8.190 nan 0.000 0.456 354 I N 0.522 121.128 120.570 0.061 0.000 2.500 354 I HA -0.093 4.080 4.170 0.004 0.000 0.252 354 I C 2.448 178.600 176.117 0.059 0.000 1.142 354 I CA 1.160 62.493 61.300 0.055 0.000 1.451 354 I CB -0.395 37.629 38.000 0.040 0.000 1.093 354 I HN 0.269 nan 8.210 nan 0.000 0.430 355 A N 0.143 122.997 122.820 0.055 0.000 2.206 355 A HA -0.076 4.247 4.320 0.004 0.000 0.211 355 A C 1.878 179.501 177.584 0.065 0.000 1.158 355 A CA 1.021 53.087 52.037 0.048 0.000 0.761 355 A CB -0.349 18.672 19.000 0.036 0.000 0.801 355 A HN 0.437 nan 8.150 nan 0.000 0.473 356 E N -1.228 119.035 120.200 0.104 0.000 2.511 356 E HA 0.056 4.409 4.350 0.004 0.000 0.209 356 E C 1.088 177.833 176.600 0.241 0.000 0.986 356 E CA -0.039 56.463 56.400 0.170 0.000 0.974 356 E CB 0.299 30.123 29.700 0.206 0.000 1.030 356 E HN 0.635 nan 8.360 nan 0.000 0.490 357 Q N -0.338 119.561 119.800 0.165 0.000 2.246 357 Q HA 0.228 4.571 4.340 0.004 0.000 0.202 357 Q C 1.076 177.157 176.000 0.134 0.000 0.883 357 Q CA 0.046 55.947 55.803 0.164 0.000 0.952 357 Q CB 0.836 29.639 28.738 0.108 0.000 1.078 357 Q HN 0.145 nan 8.270 nan 0.000 0.493 358 A N -0.214 122.671 122.820 0.108 0.000 2.287 358 A HA 0.242 4.564 4.320 0.004 0.000 0.214 358 A C 0.642 178.242 177.584 0.026 0.000 1.228 358 A CA -0.336 51.737 52.037 0.060 0.000 0.939 358 A CB 0.487 19.508 19.000 0.035 0.000 0.992 358 A HN 0.205 nan 8.150 nan 0.000 0.502 359 I N 0.740 121.302 120.570 -0.014 0.000 2.892 359 I HA 0.147 4.320 4.170 0.004 0.000 0.287 359 I C 0.899 176.929 176.117 -0.146 0.000 1.205 359 I CA 0.120 61.304 61.300 -0.194 0.000 1.409 359 I CB 0.955 38.614 38.000 -0.568 0.000 1.367 359 I HN 0.225 nan 8.210 nan 0.000 0.597 360 A N 5.247 127.974 122.820 -0.156 0.000 2.969 360 A HA 0.317 4.640 4.320 0.004 0.000 0.328 360 A C 0.480 178.047 177.584 -0.029 0.000 1.355 360 A CA -0.482 51.531 52.037 -0.040 0.000 1.018 360 A CB -0.474 18.512 19.000 -0.023 0.000 1.159 360 A HN 0.730 nan 8.150 nan 0.000 0.505 361 Y N 1.315 121.682 120.300 0.111 0.000 2.114 361 Y HA -0.302 4.251 4.550 0.004 0.000 0.282 361 Y C 2.083 178.112 175.900 0.216 0.000 1.165 361 Y CA 2.118 60.375 58.100 0.262 0.000 1.148 361 Y CB -0.275 38.419 38.460 0.389 0.000 0.972 361 Y HN 0.551 nan 8.280 nan 0.000 0.504 362 L N 0.112 121.271 121.223 -0.107 0.000 1.948 362 L HA -0.129 4.214 4.340 0.004 0.000 0.212 362 L C -0.191 176.719 176.870 0.067 0.000 1.074 362 L CA 1.765 56.386 54.840 -0.365 0.000 0.753 362 L CB -3.296 38.496 42.059 -0.445 0.000 0.888 362 L HN 0.157 nan 8.230 nan 0.000 0.432 363 P HA -0.141 nan 4.420 nan 0.000 0.216 363 P C 1.263 178.618 177.300 0.093 0.000 1.150 363 P CA 1.361 64.498 63.100 0.061 0.000 0.837 363 P CB -0.101 31.611 31.700 0.020 0.000 0.786 364 N N -0.900 117.863 118.700 0.105 0.000 2.166 364 N HA -0.175 4.568 4.740 0.004 0.000 0.186 364 N C 1.807 177.418 175.510 0.168 0.000 1.019 364 N CA 0.845 53.951 53.050 0.092 0.000 0.856 364 N CB -1.156 37.356 38.487 0.042 0.000 0.993 364 N HN 0.228 nan 8.380 nan 0.000 0.426 365 Y N 1.861 122.288 120.300 0.210 0.000 2.145 365 Y HA -0.172 4.380 4.550 0.004 0.000 0.286 365 Y C 1.725 177.773 175.900 0.248 0.000 1.145 365 Y CA 1.592 59.880 58.100 0.314 0.000 1.148 365 Y CB -0.418 38.381 38.460 0.565 0.000 0.981 365 Y HN -0.059 nan 8.280 nan 0.000 0.507 366 D N 0.289 120.706 120.400 0.028 0.000 2.088 366 D HA -0.213 4.429 4.640 0.004 0.000 0.191 366 D C 1.923 178.164 176.300 -0.099 0.000 0.992 366 D CA 1.807 55.754 54.000 -0.088 0.000 0.831 366 D CB -0.780 40.054 40.800 0.056 0.000 0.973 366 D HN 0.401 nan 8.370 nan 0.000 0.447 367 D N -0.322 120.062 120.400 -0.027 0.000 2.170 367 D HA -0.201 4.442 4.640 0.004 0.000 0.193 367 D C 1.930 178.205 176.300 -0.041 0.000 1.004 367 D CA 0.898 54.883 54.000 -0.024 0.000 0.860 367 D CB -0.209 40.587 40.800 -0.007 0.000 0.931 367 D HN 0.056 nan 8.370 nan 0.000 0.448 368 M N 0.456 120.022 119.600 -0.057 0.000 2.229 368 M HA -0.092 4.391 4.480 0.004 0.000 0.264 368 M C 1.877 178.176 176.300 -0.001 0.000 1.063 368 M CA 1.451 56.713 55.300 -0.062 0.000 1.114 368 M CB -0.189 32.345 32.600 -0.109 0.000 1.387 368 M HN 0.076 nan 8.290 nan 0.000 0.420 369 R N -1.269 119.207 120.500 -0.040 0.000 2.193 369 R HA 0.095 4.437 4.340 0.004 0.000 0.213 369 R C 0.876 177.165 176.300 -0.017 0.000 1.055 369 R CA 1.468 57.565 56.100 -0.006 0.000 0.995 369 R CB -1.143 29.042 30.300 -0.192 0.000 0.893 369 R HN 0.477 nan 8.270 nan 0.000 0.459 370 N N 0.024 118.705 118.700 -0.032 0.000 2.413 370 N HA 0.089 4.831 4.740 0.004 0.000 0.207 370 N C -0.948 174.557 175.510 -0.008 0.000 1.206 370 N CA -0.298 52.742 53.050 -0.017 0.000 0.832 370 N CB 0.388 38.864 38.487 -0.018 0.000 1.037 370 N HN 0.143 nan 8.380 nan 0.000 0.467 371 C N 0.614 119.913 119.300 -0.002 0.000 2.386 371 C HA 0.273 4.736 4.460 0.004 0.000 0.318 371 C C 0.666 175.660 174.990 0.008 0.000 1.128 371 C CA -0.649 58.368 59.018 -0.002 0.000 1.438 371 C CB -0.228 27.505 27.740 -0.011 0.000 1.987 371 C HN 0.446 nan 8.230 nan 0.000 0.426 372 T N 2.644 117.202 114.554 0.006 0.000 4.466 372 T HA -0.114 4.239 4.350 0.004 0.000 0.322 372 T C -2.167 172.542 174.700 0.015 0.000 0.836 372 T CA 0.282 62.387 62.100 0.008 0.000 2.023 372 T CB -1.509 67.363 68.868 0.006 0.000 1.915 372 T HN 0.638 nan 8.240 nan 0.000 0.947 373 P HA 0.434 nan 4.420 nan 0.000 0.279 373 P C 0.296 177.600 177.300 0.007 0.000 1.318 373 P CA 0.070 63.178 63.100 0.013 0.000 0.819 373 P CB 1.333 33.036 31.700 0.006 0.000 0.927 374 K N 3.570 123.974 120.400 0.007 0.000 3.172 374 K HA 0.234 4.557 4.320 0.004 0.000 0.237 374 K C -2.526 174.075 176.600 0.003 0.000 2.324 374 K CA 0.104 56.393 56.287 0.004 0.000 1.521 374 K CB 0.054 32.555 32.500 0.002 0.000 2.603 374 K HN 0.366 nan 8.250 nan 0.000 0.537 375 P HA 0.051 nan 4.420 nan 0.000 0.438 375 P C -1.910 175.394 177.300 0.007 0.000 1.304 375 P CA -0.498 62.606 63.100 0.006 0.000 1.486 375 P CB 0.739 32.441 31.700 0.003 0.000 3.658 376 T N 0.670 115.231 114.554 0.011 0.000 2.822 376 T HA 0.356 4.709 4.350 0.004 0.000 0.288 376 T C 0.825 175.533 174.700 0.013 0.000 0.991 376 T CA 0.317 62.429 62.100 0.019 0.000 1.176 376 T CB -0.494 68.384 68.868 0.018 0.000 0.951 376 T HN 0.573 nan 8.240 nan 0.000 0.526 377 S N 3.002 118.712 115.700 0.018 0.000 2.560 377 S HA 0.039 4.511 4.470 0.004 0.000 0.284 377 S C 1.614 176.220 174.600 0.010 0.000 1.327 377 S CA -0.668 57.539 58.200 0.011 0.000 1.055 377 S CB 0.532 63.739 63.200 0.011 0.000 0.868 377 S HN 0.680 nan 8.310 nan 0.000 0.506 378 T N 2.986 117.543 114.554 0.004 0.000 2.721 378 T HA -0.175 4.178 4.350 0.004 0.000 0.268 378 T C 1.797 176.497 174.700 0.001 0.000 1.038 378 T CA 2.297 64.398 62.100 0.001 0.000 1.145 378 T CB -0.974 67.894 68.868 0.001 0.000 0.858 378 T HN 0.823 nan 8.240 nan 0.000 0.459 379 T N 1.109 115.667 114.554 0.007 0.000 2.867 379 T HA -0.043 4.310 4.350 0.004 0.000 0.268 379 T C 1.885 176.596 174.700 0.018 0.000 1.057 379 T CA 1.150 63.256 62.100 0.010 0.000 1.136 379 T CB -0.117 68.758 68.868 0.011 0.000 0.874 379 T HN 0.580 nan 8.240 nan 0.000 0.466 380 E N 0.360 120.578 120.200 0.029 0.000 2.170 380 E HA -0.075 4.278 4.350 0.004 0.000 0.191 380 E C 1.920 178.513 176.600 -0.012 0.000 0.981 380 E CA 0.818 57.254 56.400 0.060 0.000 0.830 380 E CB 0.105 29.868 29.700 0.104 0.000 0.775 380 E HN 0.319 nan 8.360 nan 0.000 0.470 381 T N 0.141 114.681 114.554 -0.023 0.000 2.812 381 T HA -0.080 4.272 4.350 0.004 0.000 0.264 381 T C 1.819 176.479 174.700 -0.067 0.000 1.042 381 T CA 1.060 63.127 62.100 -0.056 0.000 1.140 381 T CB 0.008 68.858 68.868 -0.030 0.000 0.870 381 T HN 0.018 nan 8.240 nan 0.000 0.445 382 V N 1.548 121.439 119.914 -0.039 0.000 2.548 382 V HA -0.083 4.039 4.120 0.004 0.000 0.249 382 V C 2.753 178.820 176.094 -0.045 0.000 1.055 382 V CA 1.360 63.639 62.300 -0.035 0.000 1.065 382 V CB -1.108 30.705 31.823 -0.016 0.000 0.681 382 V HN 0.495 nan 8.190 nan 0.000 0.462 383 A N 0.482 123.279 122.820 -0.038 0.000 1.828 383 A HA -0.142 4.181 4.320 0.004 0.000 0.215 383 A C 2.491 180.010 177.584 -0.109 0.000 1.203 383 A CA 2.231 54.259 52.037 -0.014 0.000 0.614 383 A CB -1.144 17.907 19.000 0.084 0.000 0.844 383 A HN 0.542 nan 8.150 nan 0.000 0.445 384 A N -0.767 121.835 122.820 -0.364 0.000 1.873 384 A HA -0.169 4.154 4.320 0.004 0.000 0.218 384 A C 2.481 179.965 177.584 -0.166 0.000 1.193 384 A CA 2.481 54.154 52.037 -0.605 0.000 0.629 384 A CB -1.201 17.232 19.000 -0.946 0.000 0.826 384 A HN 0.479 nan 8.150 nan 0.000 0.447 385 S N -0.537 115.089 115.700 -0.125 0.000 2.365 385 S HA -0.141 4.332 4.470 0.004 0.000 0.225 385 S C 2.331 176.883 174.600 -0.079 0.000 1.039 385 S CA 1.516 59.678 58.200 -0.063 0.000 1.033 385 S CB -0.577 62.593 63.200 -0.050 0.000 0.887 385 S HN 0.861 nan 8.310 nan 0.000 0.447 386 A N 1.013 123.785 122.820 -0.081 0.000 1.883 386 A HA -0.092 4.230 4.320 0.004 0.000 0.217 386 A C 2.340 179.836 177.584 -0.146 0.000 1.186 386 A CA 1.803 53.790 52.037 -0.085 0.000 0.624 386 A CB -1.080 17.887 19.000 -0.054 0.000 0.822 386 A HN 0.352 nan 8.150 nan 0.000 0.444 387 V N -0.027 119.778 119.914 -0.182 0.000 2.282 387 V HA -0.332 3.790 4.120 0.004 0.000 0.249 387 V C 3.061 178.825 176.094 -0.550 0.000 1.057 387 V CA 2.197 64.284 62.300 -0.356 0.000 1.032 387 V CB -1.384 30.267 31.823 -0.286 0.000 0.645 387 V HN 0.650 nan 8.190 nan 0.000 0.447 388 A N -0.117 122.444 122.820 -0.432 0.000 1.908 388 A HA -0.161 4.161 4.320 0.004 0.000 0.218 388 A C 2.467 179.969 177.584 -0.136 0.000 1.181 388 A CA 2.275 54.131 52.037 -0.301 0.000 0.627 388 A CB -0.885 18.068 19.000 -0.079 0.000 0.818 388 A HN 0.622 nan 8.150 nan 0.000 0.445 389 A N -0.211 122.533 122.820 -0.126 0.000 1.884 389 A HA -0.148 4.175 4.320 0.004 0.000 0.219 389 A C 2.445 179.982 177.584 -0.077 0.000 1.197 389 A CA 2.600 54.587 52.037 -0.082 0.000 0.637 389 A CB -1.403 17.547 19.000 -0.084 0.000 0.827 389 A HN 1.296 nan 8.150 nan 0.000 0.450 390 V N -2.049 117.784 119.914 -0.134 0.000 2.490 390 V HA -0.168 3.955 4.120 0.004 0.000 0.250 390 V C 2.127 178.213 176.094 -0.013 0.000 1.061 390 V CA 2.282 64.515 62.300 -0.112 0.000 1.064 390 V CB -0.881 30.832 31.823 -0.183 0.000 0.670 390 V HN 0.396 nan 8.190 nan 0.000 0.461 391 F N 0.987 120.861 119.950 -0.127 0.000 2.216 391 F HA 0.046 4.576 4.527 0.004 0.000 0.300 391 F C 2.472 178.227 175.800 -0.075 0.000 1.085 391 F CA 1.391 59.323 58.000 -0.113 0.000 1.326 391 F CB -0.559 38.340 39.000 -0.167 0.000 1.027 391 F HN 0.310 nan 8.300 nan 0.000 0.497 392 E N -0.231 120.043 120.200 0.124 0.000 2.011 392 E HA -0.124 4.228 4.350 0.004 0.000 0.191 392 E C 2.008 178.624 176.600 0.028 0.000 0.979 392 E CA 0.612 57.044 56.400 0.053 0.000 0.822 392 E CB -0.740 28.976 29.700 0.025 0.000 0.782 392 E HN 0.369 nan 8.360 nan 0.000 0.459 393 Q N 0.703 120.506 119.800 0.005 0.000 2.541 393 Q HA -0.053 4.289 4.340 0.004 0.000 0.215 393 Q C -0.282 175.714 176.000 -0.006 0.000 0.977 393 Q CA 0.289 56.084 55.803 -0.013 0.000 0.934 393 Q CB -0.028 28.687 28.738 -0.038 0.000 0.988 393 Q HN 0.241 nan 8.270 nan 0.000 0.521 394 K N -0.804 119.607 120.400 0.017 0.000 3.125 394 K HA -0.175 4.147 4.320 0.004 0.000 0.268 394 K C -0.261 176.337 176.600 -0.004 0.000 1.078 394 K CA 0.278 56.577 56.287 0.020 0.000 0.775 394 K CB -1.873 30.633 32.500 0.011 0.000 1.253 394 K HN 0.282 nan 8.250 nan 0.000 0.486 395 A N 1.103 123.911 122.820 -0.020 0.000 2.520 395 A HA 0.087 4.410 4.320 0.004 0.000 0.235 395 A C 1.254 178.820 177.584 -0.031 0.000 1.065 395 A CA 0.222 52.241 52.037 -0.030 0.000 0.764 395 A CB 0.393 19.366 19.000 -0.046 0.000 1.002 395 A HN 0.249 nan 8.150 nan 0.000 0.502 396 K N 0.612 121.001 120.400 -0.019 0.000 2.242 396 K HA 0.274 4.597 4.320 0.004 0.000 0.200 396 K C 0.984 177.550 176.600 -0.056 0.000 1.050 396 K CA 1.386 57.652 56.287 -0.035 0.000 0.981 396 K CB -0.320 32.164 32.500 -0.027 0.000 0.795 396 K HN 0.785 nan 8.250 nan 0.000 0.477 397 A N 0.559 123.361 122.820 -0.031 0.000 3.042 397 A HA 0.784 5.107 4.320 0.004 0.000 0.229 397 A C -0.932 176.642 177.584 -0.017 0.000 1.185 397 A CA -0.484 51.521 52.037 -0.054 0.000 0.844 397 A CB 1.184 20.130 19.000 -0.090 0.000 1.403 397 A HN 0.154 nan 8.150 nan 0.000 0.555 398 I N 0.133 120.696 120.570 -0.012 0.000 2.559 398 I HA 0.212 4.385 4.170 0.004 0.000 0.281 398 I C -1.708 174.413 176.117 0.007 0.000 1.763 398 I CA -0.452 60.855 61.300 0.012 0.000 0.828 398 I CB -0.321 37.672 38.000 -0.012 0.000 1.699 398 I HN 0.471 nan 8.210 nan 0.000 0.477 399 I N 3.902 124.463 120.570 -0.016 0.000 2.741 399 I HA 0.094 4.267 4.170 0.004 0.000 0.288 399 I C 0.180 176.295 176.117 -0.005 0.000 1.192 399 I CA 0.540 61.813 61.300 -0.045 0.000 1.426 399 I CB 0.903 38.818 38.000 -0.141 0.000 1.367 399 I HN 0.240 nan 8.210 nan 0.000 0.563 400 V N 8.120 128.038 119.914 0.007 0.000 2.623 400 V HA 0.511 4.634 4.120 0.004 0.000 0.304 400 V C -0.803 175.304 176.094 0.022 0.000 1.054 400 V CA -0.742 61.569 62.300 0.018 0.000 0.882 400 V CB 1.744 33.585 31.823 0.030 0.000 1.002 400 V HN 0.476 nan 8.190 nan 0.000 0.424 401 L N 5.785 127.017 121.223 0.015 0.000 2.350 401 L HA 0.853 5.196 4.340 0.004 0.000 0.275 401 L C 0.458 177.350 176.870 0.035 0.000 1.099 401 L CA 0.840 55.693 54.840 0.021 0.000 0.808 401 L CB 1.396 43.457 42.059 0.003 0.000 1.149 401 L HN 0.877 nan 8.230 nan 0.000 0.442 402 S N -0.039 115.690 115.700 0.048 0.000 2.661 402 S HA 0.704 5.177 4.470 0.004 0.000 0.268 402 S C -0.051 174.587 174.600 0.063 0.000 1.162 402 S CA 0.118 58.351 58.200 0.056 0.000 0.817 402 S CB 1.521 64.761 63.200 0.066 0.000 1.141 402 S HN 0.653 nan 8.310 nan 0.000 0.477 403 T N 0.449 115.050 114.554 0.078 0.000 3.151 403 T HA 0.148 4.501 4.350 0.004 0.000 0.257 403 T C 1.061 175.848 174.700 0.145 0.000 0.872 403 T CA 0.389 62.539 62.100 0.085 0.000 0.873 403 T CB -0.128 68.784 68.868 0.073 0.000 1.272 403 T HN 0.404 nan 8.240 nan 0.000 0.543 404 S N 0.961 116.753 115.700 0.154 0.000 2.503 404 S HA 0.406 4.878 4.470 0.004 0.000 0.217 404 S C 1.898 176.678 174.600 0.299 0.000 0.999 404 S CA 0.428 58.749 58.200 0.202 0.000 0.914 404 S CB 0.011 63.277 63.200 0.110 0.000 0.782 404 S HN 0.821 nan 8.310 nan 0.000 0.520 405 G N 1.465 110.423 108.800 0.263 0.000 2.160 405 G HA2 -0.314 3.649 3.960 0.004 0.000 0.251 405 G HA3 -0.314 3.649 3.960 0.004 0.000 0.251 405 G C 0.638 175.597 174.900 0.099 0.000 1.008 405 G CA 0.865 46.170 45.100 0.342 0.000 0.724 405 G HN 0.466 nan 8.290 nan 0.000 0.514 406 T N 0.501 115.083 114.554 0.046 0.000 2.755 406 T HA -0.032 4.321 4.350 0.004 0.000 0.251 406 T C 2.654 177.323 174.700 -0.052 0.000 1.044 406 T CA 2.129 64.206 62.100 -0.039 0.000 1.154 406 T CB -0.561 68.306 68.868 -0.001 0.000 0.866 406 T HN 0.467 nan 8.240 nan 0.000 0.416 407 T N 2.867 117.420 114.554 -0.001 0.000 2.699 407 T HA -0.095 4.258 4.350 0.004 0.000 0.268 407 T C -0.543 174.161 174.700 0.007 0.000 1.036 407 T CA 1.409 63.514 62.100 0.008 0.000 1.147 407 T CB -1.437 67.445 68.868 0.023 0.000 0.862 407 T HN 0.424 nan 8.240 nan 0.000 0.446 408 P HA 0.023 nan 4.420 nan 0.000 0.227 408 P C 1.442 178.732 177.300 -0.016 0.000 1.161 408 P CA 0.878 64.003 63.100 0.041 0.000 0.788 408 P CB 0.027 31.788 31.700 0.100 0.000 0.822 409 R N -0.300 120.067 120.500 -0.222 0.000 2.073 409 R HA -0.046 4.296 4.340 0.004 0.000 0.229 409 R C 2.126 178.301 176.300 -0.207 0.000 1.120 409 R CA 0.835 56.625 56.100 -0.517 0.000 0.967 409 R CB -0.702 28.950 30.300 -1.080 0.000 0.862 409 R HN -0.015 nan 8.270 nan 0.000 0.436 410 L N 0.748 121.908 121.223 -0.106 0.000 2.017 410 L HA -0.128 4.215 4.340 0.004 0.000 0.208 410 L C 2.425 179.390 176.870 0.158 0.000 1.073 410 L CA 1.268 56.123 54.840 0.026 0.000 0.745 410 L CB -0.864 41.235 42.059 0.067 0.000 0.894 410 L HN 0.064 nan 8.230 nan 0.000 0.432 411 V N -1.426 118.566 119.914 0.131 0.000 2.332 411 V HA -0.302 3.821 4.120 0.004 0.000 0.248 411 V C 2.748 178.943 176.094 0.168 0.000 1.055 411 V CA 1.759 64.164 62.300 0.175 0.000 1.038 411 V CB -0.697 31.181 31.823 0.091 0.000 0.651 411 V HN 0.486 nan 8.190 nan 0.000 0.450 412 S N -0.422 115.336 115.700 0.096 0.000 2.359 412 S HA -0.342 4.131 4.470 0.004 0.000 0.223 412 S C 2.180 176.810 174.600 0.051 0.000 1.039 412 S CA 2.394 60.647 58.200 0.088 0.000 1.042 412 S CB -0.404 62.849 63.200 0.089 0.000 0.915 412 S HN 0.637 nan 8.310 nan 0.000 0.439 413 K N -0.798 119.585 120.400 -0.028 0.000 2.127 413 K HA -0.177 4.145 4.320 0.004 0.000 0.208 413 K C 0.886 177.304 176.600 -0.304 0.000 1.047 413 K CA 1.722 57.892 56.287 -0.196 0.000 0.927 413 K CB -0.296 32.008 32.500 -0.328 0.000 0.716 413 K HN 0.535 nan 8.250 nan 0.000 0.450 414 Y N 0.779 121.138 120.300 0.099 0.000 2.495 414 Y HA 0.188 4.741 4.550 0.005 0.000 0.293 414 Y C -0.094 175.933 175.900 0.212 0.000 1.186 414 Y CA -0.410 57.805 58.100 0.191 0.000 1.266 414 Y CB 0.076 38.684 38.460 0.248 0.000 1.101 414 Y HN -0.020 nan 8.280 nan 0.000 0.517 415 R N 1.622 122.249 120.500 0.212 0.000 2.403 415 R HA -0.186 4.157 4.340 0.004 0.000 0.234 415 R C -2.730 173.738 176.300 0.280 0.000 0.807 415 R CA -0.176 56.064 56.100 0.234 0.000 0.615 415 R CB -1.171 29.257 30.300 0.212 0.000 1.559 415 R HN 0.231 nan 8.270 nan 0.000 0.538 416 P HA 0.028 nan 4.420 nan 0.000 0.274 416 P C -0.676 176.598 177.300 -0.043 0.000 1.246 416 P CA -0.250 62.791 63.100 -0.099 0.000 0.795 416 P CB 0.462 32.073 31.700 -0.147 0.000 1.006 417 N N -0.288 118.235 118.700 -0.295 0.000 2.714 417 N HA 0.330 5.073 4.740 0.004 0.000 0.298 417 N C -0.441 174.891 175.510 -0.297 0.000 1.298 417 N CA -0.712 51.949 53.050 -0.648 0.000 1.007 417 N CB -0.650 37.240 38.487 -0.996 0.000 1.318 417 N HN 0.482 nan 8.380 nan 0.000 0.516 418 C N -2.851 116.361 119.300 -0.147 0.000 3.284 418 C HA 0.552 5.015 4.460 0.004 0.000 0.338 418 C C -3.080 171.906 174.990 -0.007 0.000 1.237 418 C CA -1.857 57.111 59.018 -0.082 0.000 1.276 418 C CB 1.088 28.770 27.740 -0.097 0.000 1.601 418 C HN 0.108 nan 8.230 nan 0.000 0.494 419 P HA 0.246 nan 4.420 nan 0.000 0.262 419 P C -0.463 176.859 177.300 0.038 0.000 1.182 419 P CA 0.511 63.578 63.100 -0.054 0.000 0.761 419 P CB 0.190 31.523 31.700 -0.612 0.000 0.795 420 I N 4.729 125.458 120.570 0.265 0.000 2.316 420 I HA 0.165 4.338 4.170 0.004 0.000 0.286 420 I C 0.298 176.528 176.117 0.189 0.000 1.107 420 I CA -0.590 60.813 61.300 0.172 0.000 1.219 420 I CB 0.081 38.177 38.000 0.160 0.000 1.455 420 I HN 0.114 nan 8.210 nan 0.000 0.498 421 I N 6.510 127.121 120.570 0.068 0.000 2.483 421 I HA 0.042 4.215 4.170 0.004 0.000 0.291 421 I C -0.002 176.151 176.117 0.061 0.000 1.112 421 I CA -0.096 61.237 61.300 0.055 0.000 1.350 421 I CB 0.296 38.239 38.000 -0.094 0.000 1.419 421 I HN 0.418 nan 8.210 nan 0.000 0.523 422 L N 8.824 130.108 121.223 0.101 0.000 2.257 422 L HA 0.426 4.769 4.340 0.004 0.000 0.290 422 L C -0.400 176.538 176.870 0.113 0.000 1.044 422 L CA -0.126 54.761 54.840 0.078 0.000 0.810 422 L CB 1.265 43.358 42.059 0.056 0.000 1.193 422 L HN 0.254 nan 8.230 nan 0.000 0.425 423 V N 4.856 124.828 119.914 0.097 0.000 2.407 423 V HA 0.617 4.740 4.120 0.004 0.000 0.278 423 V C 0.395 176.566 176.094 0.127 0.000 1.037 423 V CA -0.104 62.290 62.300 0.157 0.000 0.900 423 V CB 1.216 33.080 31.823 0.068 0.000 0.983 423 V HN 0.923 nan 8.190 nan 0.000 0.459 424 T N 4.179 118.841 114.554 0.179 0.000 2.843 424 T HA 0.486 4.839 4.350 0.004 0.000 0.302 424 T C 0.434 175.226 174.700 0.153 0.000 1.232 424 T CA -0.579 61.596 62.100 0.125 0.000 1.009 424 T CB 1.896 70.799 68.868 0.058 0.000 1.254 424 T HN 0.626 nan 8.240 nan 0.000 0.504 425 R N 0.159 120.721 120.500 0.104 0.000 2.316 425 R HA 0.282 4.624 4.340 0.004 0.000 0.201 425 R C 0.500 176.816 176.300 0.027 0.000 0.888 425 R CA -0.094 56.046 56.100 0.068 0.000 1.041 425 R CB 0.102 30.438 30.300 0.060 0.000 1.115 425 R HN 0.523 nan 8.270 nan 0.000 0.559 426 C N 4.068 123.383 119.300 0.025 0.000 2.566 426 C HA 0.198 4.661 4.460 0.004 0.000 0.393 426 C C -0.840 174.135 174.990 -0.024 0.000 1.309 426 C CA -1.917 57.105 59.018 0.006 0.000 1.801 426 C CB 0.902 28.650 27.740 0.014 0.000 2.493 426 C HN 0.316 nan 8.230 nan 0.000 0.575 427 P HA -0.101 nan 4.420 nan 0.000 0.220 427 P C 1.613 178.870 177.300 -0.071 0.000 1.152 427 P CA 1.117 64.202 63.100 -0.025 0.000 0.812 427 P CB 0.019 31.724 31.700 0.008 0.000 0.792 428 R N 0.192 120.671 120.500 -0.035 0.000 2.083 428 R HA -0.100 4.243 4.340 0.004 0.000 0.237 428 R C 2.360 178.355 176.300 -0.509 0.000 1.137 428 R CA 1.804 57.891 56.100 -0.022 0.000 0.951 428 R CB -0.808 29.585 30.300 0.155 0.000 0.851 428 R HN 0.089 nan 8.270 nan 0.000 0.434 429 A N 0.392 122.815 122.820 -0.662 0.000 1.972 429 A HA -0.074 4.249 4.320 0.004 0.000 0.219 429 A C 2.215 179.207 177.584 -0.986 0.000 1.169 429 A CA 1.556 52.755 52.037 -1.398 0.000 0.635 429 A CB -0.490 18.250 19.000 -0.433 0.000 0.810 429 A HN 0.488 nan 8.150 nan 0.000 0.446 430 A N -0.319 122.206 122.820 -0.491 0.000 2.067 430 A HA -0.086 4.236 4.320 0.004 0.000 0.219 430 A C 2.216 179.617 177.584 -0.305 0.000 1.158 430 A CA 1.220 53.063 52.037 -0.323 0.000 0.661 430 A CB -0.312 18.589 19.000 -0.166 0.000 0.801 430 A HN 0.588 nan 8.150 nan 0.000 0.452 431 R N -1.007 119.261 120.500 -0.387 0.000 2.075 431 R HA 0.039 4.381 4.340 0.004 0.000 0.220 431 R C 1.716 177.887 176.300 -0.215 0.000 1.118 431 R CA 1.333 57.231 56.100 -0.336 0.000 0.986 431 R CB -0.566 29.279 30.300 -0.757 0.000 0.884 431 R HN 0.697 nan 8.270 nan 0.000 0.439 432 F N 0.197 120.030 119.950 -0.196 0.000 2.811 432 F HA 0.307 4.836 4.527 0.004 0.000 0.301 432 F C 1.456 177.093 175.800 -0.271 0.000 1.151 432 F CA -0.321 57.589 58.000 -0.151 0.000 1.412 432 F CB -0.299 38.671 39.000 -0.050 0.000 1.113 432 F HN -0.252 nan 8.300 nan 0.000 0.579 433 S N -0.471 115.129 115.700 -0.167 0.000 2.603 433 S HA -0.030 4.443 4.470 0.004 0.000 0.220 433 S C 1.480 175.822 174.600 -0.430 0.000 0.967 433 S CA 0.073 58.089 58.200 -0.306 0.000 0.920 433 S CB -0.763 62.316 63.200 -0.202 0.000 0.773 433 S HN 0.564 nan 8.310 nan 0.000 0.529 434 H N 0.302 119.199 119.070 -0.288 0.000 2.556 434 H HA 0.175 4.734 4.556 0.005 0.000 0.268 434 H C 1.661 176.841 175.328 -0.248 0.000 0.996 434 H CA 0.265 56.167 56.048 -0.242 0.000 1.157 434 H CB 0.147 29.796 29.762 -0.189 0.000 1.355 434 H HN 0.343 nan 8.280 nan 0.000 0.597 435 L N 0.403 121.441 121.223 -0.309 0.000 2.131 435 L HA -0.077 4.266 4.340 0.004 0.000 0.206 435 L C 0.078 176.805 176.870 -0.238 0.000 1.087 435 L CA 0.568 55.220 54.840 -0.314 0.000 0.767 435 L CB 0.072 41.870 42.059 -0.434 0.000 0.917 435 L HN 0.146 nan 8.230 nan 0.000 0.441 436 Y N 0.433 120.749 120.300 0.026 0.000 2.365 436 Y HA 0.252 4.805 4.550 0.005 0.000 0.340 436 Y C 0.597 176.481 175.900 -0.027 0.000 1.016 436 Y CA -1.300 56.802 58.100 0.003 0.000 1.196 436 Y CB -0.152 38.318 38.460 0.017 0.000 1.167 436 Y HN -0.027 nan 8.280 nan 0.000 0.509 437 R N 1.597 122.162 120.500 0.108 0.000 2.538 437 R HA 0.212 4.555 4.340 0.004 0.000 0.282 437 R C 1.111 177.435 176.300 0.040 0.000 1.009 437 R CA 1.410 57.535 56.100 0.042 0.000 1.063 437 R CB -0.251 30.082 30.300 0.054 0.000 0.945 437 R HN 1.110 nan 8.270 nan 0.000 0.414 438 G N 2.388 111.158 108.800 -0.049 0.000 2.217 438 G HA2 -0.265 3.698 3.960 0.004 0.000 0.246 438 G HA3 -0.265 3.698 3.960 0.004 0.000 0.246 438 G C -0.068 174.777 174.900 -0.092 0.000 0.990 438 G CA 0.063 45.151 45.100 -0.020 0.000 0.627 438 G HN 0.533 nan 8.290 nan 0.000 0.522 439 V N 1.612 121.436 119.914 -0.150 0.000 2.455 439 V HA 0.549 4.672 4.120 0.004 0.000 0.273 439 V C 0.037 175.911 176.094 -0.367 0.000 1.045 439 V CA -0.020 62.220 62.300 -0.100 0.000 0.976 439 V CB 0.639 32.456 31.823 -0.010 0.000 0.993 439 V HN 0.223 nan 8.190 nan 0.000 0.475 440 F N 6.775 126.643 119.950 -0.137 0.000 2.310 440 F HA 0.449 4.978 4.527 0.004 0.000 0.365 440 F C -2.111 173.517 175.800 -0.287 0.000 1.080 440 F CA -2.904 54.960 58.000 -0.227 0.000 1.187 440 F CB 0.623 39.541 39.000 -0.137 0.000 1.465 440 F HN 0.352 nan 8.300 nan 0.000 0.496 441 P HA 0.309 nan 4.420 nan 0.000 0.274 441 P C -0.922 176.026 177.300 -0.586 0.000 1.237 441 P CA -0.186 62.723 63.100 -0.318 0.000 0.793 441 P CB 0.818 32.283 31.700 -0.392 0.000 0.977 442 F N -0.616 119.330 119.950 -0.008 0.000 2.628 442 F HA 0.332 4.862 4.527 0.005 0.000 0.309 442 F C -0.544 175.413 175.800 0.261 0.000 1.108 442 F CA -0.931 57.121 58.000 0.086 0.000 0.971 442 F CB 1.716 40.681 39.000 -0.058 0.000 1.279 442 F HN 0.005 nan 8.300 nan 0.000 0.441 443 V N 4.843 125.036 119.914 0.464 0.000 2.394 443 V HA 0.602 4.725 4.120 0.004 0.000 0.282 443 V C -1.557 174.739 176.094 0.336 0.000 1.031 443 V CA -0.469 62.026 62.300 0.324 0.000 0.881 443 V CB 1.174 33.086 31.823 0.149 0.000 0.982 443 V HN 0.589 nan 8.190 nan 0.000 0.451 444 F N 7.548 127.451 119.950 -0.078 0.000 2.520 444 F HA 0.779 5.309 4.527 0.004 0.000 0.322 444 F C -0.228 175.415 175.800 -0.262 0.000 1.103 444 F CA -0.423 57.282 58.000 -0.490 0.000 0.926 444 F CB 1.620 40.235 39.000 -0.642 0.000 1.154 444 F HN 0.703 nan 8.300 nan 0.000 0.453 445 E N 4.413 124.035 120.200 -0.964 0.000 2.518 445 E HA 0.829 5.182 4.350 0.004 0.000 0.241 445 E C 0.204 176.325 176.600 -0.799 0.000 0.899 445 E CA 0.225 56.233 56.400 -0.653 0.000 0.888 445 E CB 0.705 30.184 29.700 -0.369 0.000 1.426 445 E HN 0.992 nan 8.360 nan 0.000 0.401 446 K N -1.958 118.199 120.400 -0.406 0.000 8.049 446 K HA 0.216 4.539 4.320 0.004 0.000 0.191 446 K C 0.860 177.369 176.600 -0.152 0.000 1.592 446 K CA 2.845 58.967 56.287 -0.275 0.000 0.930 446 K CB -3.122 29.180 32.500 -0.331 0.000 0.369 446 K HN 2.295 nan 8.250 nan 0.000 0.428 454 D N 1.467 121.874 120.400 0.011 0.000 2.332 454 D HA -0.019 4.623 4.640 0.004 0.000 0.244 454 D C 1.014 177.321 176.300 0.012 0.000 1.136 454 D CA 0.237 54.243 54.000 0.010 0.000 0.884 454 D CB 0.141 40.946 40.800 0.009 0.000 0.906 454 D HN 0.580 nan 8.370 nan 0.000 0.520 455 D N 0.101 120.510 120.400 0.015 0.000 2.479 455 D HA -0.128 4.515 4.640 0.004 0.000 0.221 455 D C 1.893 178.194 176.300 0.001 0.000 1.104 455 D CA 0.316 54.330 54.000 0.023 0.000 0.849 455 D CB -0.353 40.475 40.800 0.046 0.000 1.072 455 D HN 0.117 nan 8.370 nan 0.000 0.502 456 V N -0.279 119.628 119.914 -0.012 0.000 2.828 456 V HA -0.191 3.932 4.120 0.004 0.000 0.260 456 V C 1.759 177.807 176.094 -0.078 0.000 1.101 456 V CA 1.582 63.852 62.300 -0.049 0.000 1.123 456 V CB -0.949 30.857 31.823 -0.029 0.000 0.704 456 V HN -0.112 nan 8.190 nan 0.000 0.493 457 E N 1.814 121.987 120.200 -0.046 0.000 2.153 457 E HA -0.023 4.329 4.350 0.004 0.000 0.194 457 E C 2.305 178.858 176.600 -0.079 0.000 0.988 457 E CA 1.686 58.060 56.400 -0.043 0.000 0.811 457 E CB -0.771 28.921 29.700 -0.013 0.000 0.746 457 E HN 0.734 nan 8.360 nan 0.000 0.466 458 A N 1.152 123.919 122.820 -0.088 0.000 1.855 458 A HA -0.166 4.157 4.320 0.004 0.000 0.215 458 A C 2.041 179.422 177.584 -0.338 0.000 1.191 458 A CA 1.436 53.405 52.037 -0.113 0.000 0.613 458 A CB -0.351 18.652 19.000 0.005 0.000 0.829 458 A HN 0.109 nan 8.150 nan 0.000 0.442 459 R N -0.368 119.794 120.500 -0.564 0.000 2.127 459 R HA -0.064 4.279 4.340 0.004 0.000 0.238 459 R C 1.852 177.939 176.300 -0.356 0.000 1.134 459 R CA 1.565 57.165 56.100 -0.834 0.000 0.975 459 R CB -0.566 29.364 30.300 -0.616 0.000 0.865 459 R HN 0.570 nan 8.270 nan 0.000 0.447 460 I N 0.750 121.179 120.570 -0.237 0.000 2.546 460 I HA -0.188 3.985 4.170 0.004 0.000 0.255 460 I C 1.281 177.270 176.117 -0.215 0.000 1.163 460 I CA 1.183 62.367 61.300 -0.193 0.000 1.457 460 I CB -0.260 37.662 38.000 -0.130 0.000 1.092 460 I HN 0.212 nan 8.210 nan 0.000 0.434 461 N N -0.059 118.542 118.700 -0.164 0.000 2.446 461 N HA -0.078 4.664 4.740 0.004 0.000 0.179 461 N C 1.584 177.045 175.510 -0.082 0.000 1.054 461 N CA 0.295 53.270 53.050 -0.125 0.000 0.905 461 N CB 0.103 38.552 38.487 -0.063 0.000 0.973 461 N HN 0.162 nan 8.380 nan 0.000 0.448 462 F N 1.273 121.051 119.950 -0.287 0.000 2.074 462 F HA 0.115 4.644 4.527 0.004 0.000 0.293 462 F C 2.294 177.918 175.800 -0.293 0.000 1.116 462 F CA 1.388 59.241 58.000 -0.245 0.000 1.212 462 F CB -0.945 37.863 39.000 -0.320 0.000 0.998 462 F HN -0.063 nan 8.300 nan 0.000 0.471 463 G N 0.776 109.407 108.800 -0.281 0.000 2.442 463 G HA2 -0.251 3.711 3.960 0.004 0.000 0.219 463 G HA3 -0.251 3.711 3.960 0.004 0.000 0.219 463 G C 1.879 176.508 174.900 -0.452 0.000 1.141 463 G CA 1.314 46.158 45.100 -0.426 0.000 0.763 463 G HN 0.474 nan 8.290 nan 0.000 0.554 464 I N 0.147 120.488 120.570 -0.382 0.000 2.163 464 I HA -0.122 4.051 4.170 0.004 0.000 0.240 464 I C 2.664 178.598 176.117 -0.306 0.000 1.081 464 I CA 1.538 62.616 61.300 -0.369 0.000 1.353 464 I CB -0.245 37.535 38.000 -0.368 0.000 1.054 464 I HN 0.273 nan 8.210 nan 0.000 0.407 465 E N 1.074 121.110 120.200 -0.272 0.000 2.110 465 E HA -0.227 4.126 4.350 0.004 0.000 0.193 465 E C 2.068 178.478 176.600 -0.317 0.000 0.988 465 E CA 1.012 57.278 56.400 -0.223 0.000 0.804 465 E CB 0.197 29.807 29.700 -0.150 0.000 0.745 465 E HN 0.184 nan 8.360 nan 0.000 0.458 466 K N 0.051 120.123 120.400 -0.546 0.000 2.211 466 K HA -0.058 4.264 4.320 0.004 0.000 0.203 466 K C 1.827 178.026 176.600 -0.669 0.000 1.050 466 K CA 0.908 56.702 56.287 -0.822 0.000 0.945 466 K CB -0.102 31.458 32.500 -1.567 0.000 0.732 466 K HN 0.188 nan 8.250 nan 0.000 0.451 467 A N 1.270 123.783 122.820 -0.513 0.000 1.898 467 A HA -0.110 4.213 4.320 0.004 0.000 0.214 467 A C 2.056 179.534 177.584 -0.177 0.000 1.183 467 A CA 1.176 52.989 52.037 -0.373 0.000 0.622 467 A CB -0.204 18.597 19.000 -0.332 0.000 0.824 467 A HN 0.198 nan 8.150 nan 0.000 0.444 468 K N -0.092 120.210 120.400 -0.163 0.000 2.103 468 K HA -0.173 4.150 4.320 0.004 0.000 0.207 468 K C 1.844 178.430 176.600 -0.023 0.000 1.048 468 K CA 1.688 57.925 56.287 -0.084 0.000 0.930 468 K CB -0.159 32.287 32.500 -0.091 0.000 0.716 468 K HN 0.606 nan 8.250 nan 0.000 0.444 469 E N -0.451 119.746 120.200 -0.004 0.000 2.204 469 E HA -0.138 4.215 4.350 0.004 0.000 0.195 469 E C 1.067 177.737 176.600 0.117 0.000 0.990 469 E CA 0.805 57.239 56.400 0.056 0.000 0.821 469 E CB 0.033 29.775 29.700 0.070 0.000 0.750 469 E HN 0.206 nan 8.360 nan 0.000 0.477 470 F N -0.249 119.639 119.950 -0.102 0.000 2.765 470 F HA 0.231 4.761 4.527 0.005 0.000 0.302 470 F C 1.512 177.266 175.800 -0.077 0.000 1.111 470 F CA 0.488 58.449 58.000 -0.066 0.000 1.359 470 F CB 0.488 39.438 39.000 -0.083 0.000 1.097 470 F HN -0.003 nan 8.300 nan 0.000 0.577 471 G N 0.835 109.676 108.800 0.068 0.000 2.225 471 G HA2 -0.332 3.631 3.960 0.004 0.000 0.267 471 G HA3 -0.332 3.631 3.960 0.004 0.000 0.267 471 G C 1.133 176.032 174.900 -0.003 0.000 1.024 471 G CA 0.732 45.840 45.100 0.013 0.000 0.784 471 G HN 0.478 nan 8.290 nan 0.000 0.507 472 I N -1.523 119.033 120.570 -0.024 0.000 2.716 472 I HA 0.193 4.366 4.170 0.004 0.000 0.259 472 I C 0.840 176.913 176.117 -0.073 0.000 1.172 472 I CA 0.533 61.787 61.300 -0.077 0.000 1.478 472 I CB 0.012 37.909 38.000 -0.172 0.000 1.104 472 I HN 0.107 nan 8.210 nan 0.000 0.439 473 L N -0.116 121.065 121.223 -0.069 0.000 2.362 473 L HA 0.321 4.664 4.340 0.004 0.000 0.271 473 L C 0.350 177.200 176.870 -0.034 0.000 1.002 473 L CA 0.026 54.836 54.840 -0.051 0.000 0.818 473 L CB 1.735 43.751 42.059 -0.072 0.000 1.298 473 L HN -0.165 nan 8.230 nan 0.000 0.420 474 K N 1.355 121.744 120.400 -0.018 0.000 2.387 474 K HA 0.268 4.591 4.320 0.004 0.000 0.203 474 K C -0.834 175.762 176.600 -0.007 0.000 1.030 474 K CA -0.333 55.946 56.287 -0.013 0.000 1.099 474 K CB 0.274 32.768 32.500 -0.010 0.000 0.863 474 K HN 0.492 nan 8.250 nan 0.000 0.529 475 K N 0.396 120.796 120.400 -0.001 0.000 6.806 475 K HA -0.163 4.160 4.320 0.004 0.000 0.764 475 K C 0.027 176.634 176.600 0.012 0.000 2.469 475 K CA 0.546 56.838 56.287 0.009 0.000 1.793 475 K CB -1.074 31.426 32.500 -0.000 0.000 2.301 475 K HN 0.473 nan 8.250 nan 0.000 0.246 476 G N 2.748 111.562 108.800 0.023 0.000 2.212 476 G HA2 -0.246 3.717 3.960 0.004 0.000 0.255 476 G HA3 -0.246 3.717 3.960 0.004 0.000 0.255 476 G C 0.058 174.961 174.900 0.006 0.000 1.062 476 G CA 0.506 45.611 45.100 0.009 0.000 0.815 476 G HN 0.809 nan 8.290 nan 0.000 0.497 477 D N -0.842 119.571 120.400 0.021 0.000 2.525 477 D HA 0.579 5.221 4.640 0.004 0.000 0.261 477 D C 0.989 177.290 176.300 0.000 0.000 1.379 477 D CA 1.716 55.726 54.000 0.016 0.000 1.074 477 D CB 0.414 41.231 40.800 0.030 0.000 0.939 477 D HN 0.714 nan 8.370 nan 0.000 0.272 478 T N -0.594 113.973 114.554 0.021 0.000 3.814 478 T HA 0.262 4.615 4.350 0.004 0.000 0.398 478 T C -1.996 172.700 174.700 -0.007 0.000 0.937 478 T CA -0.741 61.322 62.100 -0.061 0.000 1.017 478 T CB -1.229 67.599 68.868 -0.067 0.000 1.297 478 T HN 0.228 nan 8.240 nan 0.000 0.431 479 Y N 2.320 122.586 120.300 -0.057 0.000 2.634 479 Y HA 0.915 5.468 4.550 0.005 0.000 0.340 479 Y C -1.380 174.484 175.900 -0.061 0.000 1.058 479 Y CA -1.390 56.670 58.100 -0.066 0.000 1.081 479 Y CB 1.239 39.655 38.460 -0.073 0.000 1.295 479 Y HN 0.349 nan 8.280 nan 0.000 0.487 480 V N 2.064 122.065 119.914 0.145 0.000 2.487 480 V HA 0.547 4.669 4.120 0.004 0.000 0.298 480 V C -0.483 175.701 176.094 0.150 0.000 1.028 480 V CA -0.629 61.705 62.300 0.056 0.000 0.860 480 V CB 1.318 33.131 31.823 -0.017 0.000 0.991 480 V HN 0.956 nan 8.190 nan 0.000 0.427 481 S N 4.864 120.647 115.700 0.137 0.000 2.745 481 S HA 0.836 5.309 4.470 0.004 0.000 0.292 481 S C -0.491 174.135 174.600 0.043 0.000 1.133 481 S CA -0.622 57.643 58.200 0.107 0.000 0.998 481 S CB 1.568 64.846 63.200 0.130 0.000 1.087 481 S HN 0.562 nan 8.310 nan 0.000 0.551 482 I N 1.499 122.086 120.570 0.029 0.000 2.722 482 I HA 0.460 4.632 4.170 0.004 0.000 0.292 482 I C -0.842 175.283 176.117 0.014 0.000 1.267 482 I CA -0.528 60.782 61.300 0.016 0.000 1.036 482 I CB 1.945 39.953 38.000 0.014 0.000 1.281 482 I HN 0.659 nan 8.210 nan 0.000 0.423 483 Q N 4.520 124.327 119.800 0.011 0.000 3.074 483 Q HA 0.381 4.724 4.340 0.004 0.000 0.329 483 Q C -1.522 174.483 176.000 0.008 0.000 0.839 483 Q CA -0.716 55.093 55.803 0.010 0.000 0.853 483 Q CB 1.347 30.090 28.738 0.007 0.000 1.474 483 Q HN 0.674 nan 8.270 nan 0.000 0.481 494 T N -0.110 114.444 114.554 -0.000 0.000 3.449 494 T HA 0.606 4.958 4.350 0.004 0.000 0.387 494 T C 0.434 175.130 174.700 -0.005 0.000 1.222 494 T CA -0.400 61.698 62.100 -0.003 0.000 1.008 494 T CB 0.513 69.380 68.868 -0.001 0.000 1.688 494 T HN 0.854 nan 8.240 nan 0.000 0.542 495 L N 0.114 121.333 121.223 -0.007 0.000 3.586 495 L HA 0.372 4.714 4.340 0.004 0.000 0.267 495 L C -1.218 175.643 176.870 -0.015 0.000 0.980 495 L CA -0.753 54.081 54.840 -0.011 0.000 1.199 495 L CB 1.600 43.647 42.059 -0.019 0.000 1.946 495 L HN 0.963 nan 8.230 nan 0.000 0.595 496 Q N 2.925 122.721 119.800 -0.007 0.000 2.166 496 Q HA 0.731 5.074 4.340 0.004 0.000 0.226 496 Q C -0.763 175.199 176.000 -0.062 0.000 0.989 496 Q CA 0.180 55.970 55.803 -0.021 0.000 0.966 496 Q CB 2.140 30.890 28.738 0.020 0.000 1.173 496 Q HN 0.525 nan 8.270 nan 0.000 0.509 497 V N 0.387 120.221 119.914 -0.134 0.000 4.810 497 V HA 0.196 4.319 4.120 0.004 0.000 0.767 497 V C -0.462 175.421 176.094 -0.352 0.000 2.252 497 V CA 0.351 62.522 62.300 -0.214 0.000 3.419 497 V CB 0.511 32.254 31.823 -0.133 0.000 0.958 497 V HN 0.716 nan 8.190 nan 0.000 0.622 498 S N 0.508 115.924 115.700 -0.474 0.000 2.617 498 S HA 0.465 4.938 4.470 0.004 0.000 0.255 498 S C 0.679 174.820 174.600 -0.765 0.000 1.318 498 S CA 0.755 58.662 58.200 -0.489 0.000 0.978 498 S CB 0.970 64.000 63.200 -0.284 0.000 0.961 498 S HN 0.713 nan 8.310 nan 0.000 0.582 499 T N 0.772 115.091 114.554 -0.391 0.000 2.937 499 T HA 0.561 4.913 4.350 0.004 0.000 0.283 499 T C -0.111 174.638 174.700 0.082 0.000 1.012 499 T CA -0.728 61.248 62.100 -0.206 0.000 0.997 499 T CB 1.153 69.966 68.868 -0.091 0.000 1.136 499 T HN 0.358 nan 8.240 nan 0.000 0.551 500 V N 0.000 120.005 119.914 0.152 0.000 2.409 500 V HA 0.000 4.123 4.120 0.004 0.000 0.244 500 V CA 0.000 62.411 62.300 0.185 0.000 1.235 500 V CB 0.000 31.898 31.823 0.125 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556