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_B 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 4.140 119.838 115.700 -0.002 0.000 3.570 2 S HA 0.137 4.607 4.470 0.000 0.000 0.259 2 S C 1.086 175.686 174.600 -0.000 0.000 1.150 2 S CA 0.262 58.461 58.200 -0.001 0.000 1.139 2 S CB -0.441 62.758 63.200 -0.001 0.000 1.624 2 S HN 0.478 nan 8.310 nan 0.000 0.525 3 R N 2.141 122.641 120.500 -0.001 0.000 2.081 3 R HA -0.087 4.253 4.340 0.000 0.000 0.235 3 R C 1.550 177.851 176.300 0.000 0.000 1.131 3 R CA 1.028 57.127 56.100 -0.001 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 1.355 122.578 121.223 0.000 0.000 2.083 4 L HA -0.120 4.220 4.340 0.000 0.000 0.209 4 L C 2.083 178.955 176.870 0.003 0.000 1.083 4 L CA 1.705 56.546 54.840 0.001 0.000 0.752 4 L CB -0.906 41.154 42.059 0.001 0.000 0.899 4 L HN 0.283 nan 8.230 nan 0.000 0.433 5 E N -0.905 119.297 120.200 0.003 0.000 2.371 5 E HA -0.139 4.211 4.350 0.000 0.000 0.194 5 E C 2.067 178.671 176.600 0.007 0.000 1.012 5 E CA 0.162 56.565 56.400 0.004 0.000 0.860 5 E CB 0.049 29.751 29.700 0.003 0.000 0.811 5 E HN 0.444 nan 8.360 nan 0.000 0.502 6 R N 0.453 120.957 120.500 0.007 0.000 2.075 6 R HA -0.055 4.286 4.340 0.000 0.000 0.226 6 R C 1.965 178.272 176.300 0.013 0.000 1.114 6 R CA 0.496 56.603 56.100 0.011 0.000 0.972 6 R CB 0.066 30.371 30.300 0.009 0.000 0.869 6 R HN 0.021 nan 8.270 nan 0.000 0.437 7 L N 0.731 121.959 121.223 0.008 0.000 2.005 7 L HA -0.065 4.275 4.340 0.000 0.000 0.207 7 L C 2.234 179.109 176.870 0.009 0.000 1.072 7 L CA 1.915 56.760 54.840 0.008 0.000 0.744 7 L CB -1.139 40.922 42.059 0.004 0.000 0.895 7 L HN 0.166 nan 8.230 nan 0.000 0.433 8 T N -1.244 113.314 114.554 0.008 0.000 2.996 8 T HA -0.097 4.253 4.350 0.000 0.000 0.271 8 T C 1.666 176.372 174.700 0.010 0.000 1.126 8 T CA 1.266 63.371 62.100 0.008 0.000 1.103 8 T CB -0.131 68.740 68.868 0.006 0.000 0.870 8 T HN 0.235 nan 8.240 nan 0.000 0.528 9 S N 0.357 116.065 115.700 0.013 0.000 2.559 9 S HA 0.229 4.699 4.470 0.000 0.000 0.226 9 S C 1.494 176.106 174.600 0.020 0.000 1.000 9 S CA -0.400 57.809 58.200 0.015 0.000 0.948 9 S CB 0.046 63.256 63.200 0.016 0.000 0.870 9 S HN 0.142 nan 8.310 nan 0.000 0.497 10 L N 2.534 123.769 121.223 0.021 0.000 2.288 10 L HA -0.193 4.147 4.340 0.000 0.000 0.218 10 L C 0.189 177.077 176.870 0.029 0.000 1.088 10 L CA 1.151 56.007 54.840 0.026 0.000 0.786 10 L CB -1.928 40.144 42.059 0.022 0.000 0.889 10 L HN 0.347 nan 8.230 nan 0.000 0.441 11 N N -1.220 117.494 118.700 0.024 0.000 2.724 11 N HA -0.165 4.575 4.740 0.000 0.000 0.293 11 N C 0.392 175.919 175.510 0.028 0.000 1.090 11 N CA 0.744 53.809 53.050 0.024 0.000 0.793 11 N CB -0.315 38.187 38.487 0.024 0.000 0.958 11 N HN 0.377 nan 8.380 nan 0.000 0.575 12 V N -0.042 119.887 119.914 0.024 0.000 3.930 12 V HA 0.416 4.536 4.120 0.000 0.000 0.279 12 V C 0.964 177.073 176.094 0.026 0.000 1.009 12 V CA -0.366 61.950 62.300 0.026 0.000 1.018 12 V CB 0.300 32.136 31.823 0.021 0.000 1.220 12 V HN 0.545 nan 8.190 nan 0.000 0.448 13 V N -1.078 118.850 119.914 0.025 0.000 3.284 13 V HA 0.024 4.144 4.120 0.000 0.000 0.470 13 V C 0.343 176.455 176.094 0.029 0.000 0.682 13 V CA 0.045 62.359 62.300 0.024 0.000 2.009 13 V CB -1.825 30.010 31.823 0.020 0.000 2.467 13 V HN 2.168 nan 8.190 nan 0.000 0.498 14 A N 4.875 127.713 122.820 0.031 0.000 2.545 14 A HA 0.600 4.920 4.320 0.000 0.000 0.253 14 A C 1.086 178.691 177.584 0.035 0.000 1.074 14 A CA 1.112 53.172 52.037 0.037 0.000 0.760 14 A CB 0.319 19.341 19.000 0.037 0.000 1.005 14 A HN 2.033 nan 8.150 nan 0.000 0.506 15 G N 0.992 109.816 108.800 0.040 0.000 2.882 15 G HA2 0.363 4.323 3.960 0.000 0.000 0.164 15 G HA3 0.363 4.323 3.960 0.000 0.000 0.164 15 G C 1.307 176.229 174.900 0.036 0.000 1.429 15 G CA 0.465 45.586 45.100 0.035 0.000 1.059 15 G HN 1.092 nan 8.290 nan 0.000 0.581 16 S N -0.370 115.350 115.700 0.032 0.000 2.414 16 S HA 0.033 4.503 4.470 0.000 0.000 0.227 16 S C 0.561 175.187 174.600 0.043 0.000 1.022 16 S CA 0.297 58.516 58.200 0.031 0.000 0.958 16 S CB -0.175 63.037 63.200 0.020 0.000 0.797 16 S HN 0.407 nan 8.310 nan 0.000 0.493 17 D N 2.081 122.511 120.400 0.050 0.000 2.488 17 D HA 0.184 4.824 4.640 0.000 0.000 0.238 17 D C -0.397 175.965 176.300 0.104 0.000 1.138 17 D CA 0.188 54.228 54.000 0.067 0.000 0.873 17 D CB 0.475 41.316 40.800 0.068 0.000 1.183 17 D HN 0.119 nan 8.370 nan 0.000 0.458 18 L N 2.461 123.769 121.223 0.141 0.000 2.397 18 L HA 0.126 4.466 4.340 0.000 0.000 0.271 18 L C 1.275 178.303 176.870 0.263 0.000 1.148 18 L CA 0.178 55.150 54.840 0.220 0.000 0.825 18 L CB 0.363 42.609 42.059 0.311 0.000 1.117 18 L HN 0.227 nan 8.230 nan 0.000 0.456 19 R N 2.161 122.792 120.500 0.218 0.000 2.585 19 R HA 0.012 4.352 4.340 0.000 0.000 0.275 19 R C 0.658 177.058 176.300 0.168 0.000 1.018 19 R CA 0.464 56.663 56.100 0.166 0.000 1.072 19 R CB 0.366 30.733 30.300 0.113 0.000 0.953 19 R HN 0.580 nan 8.270 nan 0.000 0.419 20 R N 0.957 121.528 120.500 0.118 0.000 2.307 20 R HA 0.094 4.434 4.340 0.000 0.000 0.200 20 R C -0.100 176.169 176.300 -0.051 0.000 0.893 20 R CA 0.335 56.452 56.100 0.029 0.000 1.042 20 R CB 0.813 31.198 30.300 0.142 0.000 1.059 20 R HN 0.499 nan 8.270 nan 0.000 0.530 21 T N 1.561 116.116 114.554 0.001 0.000 2.743 21 T HA 0.191 4.541 4.350 0.000 0.000 0.293 21 T C -0.153 174.536 174.700 -0.018 0.000 0.945 21 T CA -0.312 61.784 62.100 -0.008 0.000 1.030 21 T CB 1.513 70.391 68.868 0.017 0.000 0.912 21 T HN 0.067 nan 8.240 nan 0.000 0.483 22 S N 3.727 119.409 115.700 -0.030 0.000 2.562 22 S HA 0.283 4.753 4.470 0.000 0.000 0.281 22 S C 0.272 174.870 174.600 -0.002 0.000 1.333 22 S CA -0.678 57.515 58.200 -0.013 0.000 1.052 22 S CB 0.309 63.511 63.200 0.003 0.000 0.884 22 S HN 0.564 nan 8.310 nan 0.000 0.506 23 I N 3.085 123.656 120.570 0.001 0.000 2.306 23 I HA 0.282 4.452 4.170 0.000 0.000 0.288 23 I C -0.240 175.884 176.117 0.012 0.000 1.036 23 I CA -0.333 60.973 61.300 0.009 0.000 1.221 23 I CB 0.476 38.484 38.000 0.014 0.000 1.385 23 I HN 0.505 nan 8.210 nan 0.000 0.472 24 I N 5.505 126.091 120.570 0.027 0.000 2.395 24 I HA 0.347 4.517 4.170 0.000 0.000 0.289 24 I C 0.710 176.861 176.117 0.057 0.000 1.023 24 I CA -0.012 61.321 61.300 0.056 0.000 1.350 24 I CB 1.300 39.357 38.000 0.096 0.000 1.409 24 I HN 0.600 nan 8.210 nan 0.000 0.507 25 G N 3.995 112.829 108.800 0.056 0.000 2.737 25 G HA2 0.415 4.375 3.960 0.000 0.000 0.290 25 G HA3 0.415 4.375 3.960 0.000 0.000 0.290 25 G C -0.584 174.351 174.900 0.058 0.000 1.482 25 G CA -0.327 44.804 45.100 0.051 0.000 1.017 25 G HN 0.472 nan 8.290 nan 0.000 0.529 26 T N 3.094 117.688 114.554 0.066 0.000 2.930 26 T HA 0.306 4.657 4.350 0.000 0.000 0.306 26 T C 0.492 175.231 174.700 0.065 0.000 1.045 26 T CA 0.156 62.300 62.100 0.073 0.000 1.134 26 T CB 0.846 69.762 68.868 0.080 0.000 0.961 26 T HN 0.215 nan 8.240 nan 0.000 0.545 27 I N 2.482 123.099 120.570 0.079 0.000 2.404 27 I HA 0.476 4.646 4.170 0.000 0.000 0.293 27 I C 0.898 177.062 176.117 0.077 0.000 0.992 27 I CA -0.387 60.956 61.300 0.071 0.000 1.149 27 I CB 1.270 39.316 38.000 0.077 0.000 1.315 27 I HN 0.736 nan 8.210 nan 0.000 0.446 28 G N 6.104 114.933 108.800 0.049 0.000 2.601 28 G HA2 0.545 4.505 3.960 0.000 0.000 0.317 28 G HA3 0.545 4.505 3.960 0.000 0.000 0.317 28 G C -2.178 172.739 174.900 0.028 0.000 1.246 28 G CA -1.129 43.994 45.100 0.039 0.000 1.012 28 G HN 0.320 nan 8.290 nan 0.000 0.494 29 P HA -0.153 nan 4.420 nan 0.000 0.215 29 P C 1.941 179.233 177.300 -0.013 0.000 1.157 29 P CA 1.155 64.254 63.100 -0.003 0.000 0.874 29 P CB 0.228 31.923 31.700 -0.007 0.000 0.790 30 K N 0.003 120.394 120.400 -0.015 0.000 1.977 30 K HA -0.160 4.160 4.320 0.000 0.000 0.218 30 K C 1.847 178.440 176.600 -0.012 0.000 1.051 30 K CA 2.800 59.074 56.287 -0.022 0.000 0.953 30 K CB -1.448 31.031 32.500 -0.035 0.000 0.727 30 K HN 0.197 nan 8.250 nan 0.000 0.445 31 T N -0.190 114.362 114.554 -0.004 0.000 2.996 31 T HA -0.138 4.212 4.350 0.000 0.000 0.271 31 T C 1.018 175.727 174.700 0.015 0.000 1.126 31 T CA 0.594 62.698 62.100 0.007 0.000 1.103 31 T CB -0.490 68.387 68.868 0.014 0.000 0.870 31 T HN 0.122 nan 8.240 nan 0.000 0.528 32 N N 3.848 122.556 118.700 0.014 0.000 2.466 32 N HA 0.122 4.862 4.740 0.000 0.000 0.263 32 N C -0.716 174.800 175.510 0.010 0.000 1.178 32 N CA -0.334 52.727 53.050 0.020 0.000 0.983 32 N CB -0.748 37.751 38.487 0.020 0.000 1.331 32 N HN 0.761 nan 8.380 nan 0.000 0.500 33 N N 1.791 120.501 118.700 0.015 0.000 4.059 33 N HA 0.081 4.821 4.740 0.000 0.000 0.212 33 N C -2.936 172.585 175.510 0.018 0.000 1.159 33 N CA -0.879 52.178 53.050 0.012 0.000 0.967 33 N CB 1.096 39.585 38.487 0.003 0.000 1.589 33 N HN -0.054 nan 8.380 nan 0.000 0.549 34 P HA -0.143 nan 4.420 nan 0.000 0.213 34 P C 0.866 178.179 177.300 0.023 0.000 1.170 34 P CA 1.860 64.975 63.100 0.025 0.000 0.898 34 P CB 0.191 31.907 31.700 0.027 0.000 0.787 35 E N -0.596 119.613 120.200 0.016 0.000 2.095 35 E HA -0.213 4.137 4.350 0.000 0.000 0.212 35 E C 1.986 178.593 176.600 0.012 0.000 1.044 35 E CA 2.464 58.871 56.400 0.011 0.000 0.857 35 E CB -1.795 27.908 29.700 0.005 0.000 0.764 35 E HN 0.284 nan 8.360 nan 0.000 0.462 36 T N 1.144 115.705 114.554 0.011 0.000 2.701 36 T HA -0.087 4.263 4.350 0.000 0.000 0.263 36 T C 1.650 176.361 174.700 0.018 0.000 1.040 36 T CA 0.742 62.849 62.100 0.013 0.000 1.147 36 T CB -0.271 68.602 68.868 0.009 0.000 0.865 36 T HN -0.024 nan 8.240 nan 0.000 0.426 37 L N 1.243 122.479 121.223 0.022 0.000 2.270 37 L HA -0.080 4.260 4.340 0.000 0.000 0.217 37 L C 2.338 179.226 176.870 0.030 0.000 1.107 37 L CA 1.234 56.090 54.840 0.026 0.000 0.772 37 L CB -1.255 40.822 42.059 0.030 0.000 0.902 37 L HN 0.185 nan 8.230 nan 0.000 0.439 38 V N -0.958 118.974 119.914 0.031 0.000 2.341 38 V HA -0.064 4.056 4.120 0.000 0.000 0.240 38 V C 2.606 178.718 176.094 0.031 0.000 1.035 38 V CA 1.149 63.472 62.300 0.038 0.000 1.033 38 V CB -0.794 31.052 31.823 0.038 0.000 0.678 38 V HN 0.428 nan 8.190 nan 0.000 0.464 39 A N -0.256 122.576 122.820 0.020 0.000 2.042 39 A HA -0.215 4.105 4.320 0.000 0.000 0.222 39 A C 2.110 179.708 177.584 0.023 0.000 1.167 39 A CA 1.840 53.887 52.037 0.017 0.000 0.649 39 A CB -0.512 18.496 19.000 0.014 0.000 0.809 39 A HN 0.394 nan 8.150 nan 0.000 0.457 40 L N -0.681 120.557 121.223 0.024 0.000 2.023 40 L HA -0.015 4.325 4.340 0.000 0.000 0.205 40 L C 2.584 179.470 176.870 0.025 0.000 1.073 40 L CA 1.692 56.547 54.840 0.025 0.000 0.745 40 L CB -0.919 41.154 42.059 0.023 0.000 0.900 40 L HN 0.342 nan 8.230 nan 0.000 0.435 41 R N -0.646 119.870 120.500 0.027 0.000 2.096 41 R HA -0.151 4.189 4.340 0.000 0.000 0.235 41 R C 2.245 178.569 176.300 0.040 0.000 1.127 41 R CA 1.086 57.202 56.100 0.027 0.000 0.968 41 R CB -0.195 30.123 30.300 0.030 0.000 0.861 41 R HN 0.334 nan 8.270 nan 0.000 0.440 42 K N 0.279 120.707 120.400 0.046 0.000 2.057 42 K HA -0.098 4.223 4.320 0.000 0.000 0.207 42 K C 2.040 178.662 176.600 0.037 0.000 1.049 42 K CA 1.402 57.718 56.287 0.048 0.000 0.931 42 K CB -0.109 32.412 32.500 0.035 0.000 0.714 42 K HN 0.129 nan 8.250 nan 0.000 0.440 43 A N -0.188 122.650 122.820 0.031 0.000 2.067 43 A HA -0.025 4.295 4.320 0.000 0.000 0.219 43 A C 1.562 179.166 177.584 0.033 0.000 1.158 43 A CA 1.882 53.936 52.037 0.028 0.000 0.661 43 A CB -0.108 18.908 19.000 0.026 0.000 0.801 43 A HN 0.518 nan 8.150 nan 0.000 0.452 44 G N -2.402 106.418 108.800 0.034 0.000 3.254 44 G HA2 0.034 3.994 3.960 0.000 0.000 0.219 44 G HA3 0.034 3.994 3.960 0.000 0.000 0.219 44 G C 0.061 174.974 174.900 0.021 0.000 0.964 44 G CA -0.092 45.030 45.100 0.036 0.000 0.823 44 G HN 0.685 nan 8.290 nan 0.000 0.579 45 L N 1.999 123.230 121.223 0.014 0.000 2.601 45 L HA 0.415 4.755 4.340 0.000 0.000 0.277 45 L C 0.932 177.783 176.870 -0.032 0.000 1.219 45 L CA 1.263 56.102 54.840 -0.001 0.000 0.915 45 L CB 0.288 42.349 42.059 0.004 0.000 1.160 45 L HN 0.274 nan 8.230 nan 0.000 0.494 46 N N 3.609 122.274 118.700 -0.059 0.000 2.517 46 N HA 0.355 5.095 4.740 0.000 0.000 0.202 46 N C -0.409 174.975 175.510 -0.211 0.000 1.042 46 N CA 0.054 53.009 53.050 -0.159 0.000 0.952 46 N CB 0.163 38.579 38.487 -0.118 0.000 1.211 46 N HN 0.499 nan 8.380 nan 0.000 0.458 47 I N 0.852 121.355 120.570 -0.111 0.000 2.607 47 I HA 0.330 4.500 4.170 0.000 0.000 0.305 47 I C -0.771 175.343 176.117 -0.005 0.000 0.995 47 I CA -0.874 60.387 61.300 -0.064 0.000 1.148 47 I CB 2.322 40.326 38.000 0.007 0.000 1.323 47 I HN -0.206 nan 8.210 nan 0.000 0.461 48 V N 5.214 125.131 119.914 0.005 0.000 2.581 48 V HA 0.520 4.640 4.120 0.000 0.000 0.303 48 V C -0.156 175.944 176.094 0.009 0.000 1.041 48 V CA -0.656 61.656 62.300 0.020 0.000 0.907 48 V CB 1.901 33.738 31.823 0.023 0.000 0.994 48 V HN 0.670 nan 8.190 nan 0.000 0.442 49 R N 4.568 125.080 120.500 0.019 0.000 2.599 49 R HA 0.725 5.065 4.340 0.000 0.000 0.295 49 R C -1.444 174.864 176.300 0.013 0.000 0.963 49 R CA -0.715 55.364 56.100 -0.036 0.000 0.883 49 R CB 1.676 31.996 30.300 0.034 0.000 1.171 49 R HN 0.768 nan 8.270 nan 0.000 0.450 50 M N 3.476 123.067 119.600 -0.015 0.000 2.078 50 M HA 0.267 4.747 4.480 0.000 0.000 0.320 50 M C -0.459 175.922 176.300 0.135 0.000 0.969 50 M CA -0.891 54.471 55.300 0.102 0.000 0.929 50 M CB 1.554 34.198 32.600 0.073 0.000 1.504 50 M HN 0.397 nan 8.290 nan 0.000 0.419 51 N N 2.149 120.968 118.700 0.199 0.000 2.399 51 N HA 0.121 4.862 4.740 0.000 0.000 0.259 51 N C -0.673 174.981 175.510 0.241 0.000 1.160 51 N CA 0.020 53.174 53.050 0.173 0.000 0.946 51 N CB 0.268 38.836 38.487 0.135 0.000 1.156 51 N HN 0.524 nan 8.380 nan 0.000 0.489 52 F N 2.022 121.933 119.950 -0.066 0.000 2.703 52 F HA 0.116 4.643 4.527 0.000 0.000 0.299 52 F C 1.806 177.537 175.800 -0.115 0.000 1.229 52 F CA 0.096 58.073 58.000 -0.039 0.000 1.430 52 F CB -0.383 38.539 39.000 -0.130 0.000 1.053 52 F HN 0.512 nan 8.300 nan 0.000 0.513 53 S N -1.628 113.985 115.700 -0.144 0.000 2.478 53 S HA 0.041 4.511 4.470 0.000 0.000 0.222 53 S C 0.029 174.196 174.600 -0.721 0.000 1.008 53 S CA 0.452 58.385 58.200 -0.445 0.000 0.928 53 S CB -0.136 62.698 63.200 -0.610 0.000 0.781 53 S HN 0.453 nan 8.310 nan 0.000 0.518 54 H N -1.354 117.635 119.070 -0.136 0.000 2.977 54 H HA 0.612 5.168 4.556 0.000 0.000 0.350 54 H C 0.045 175.062 175.328 -0.518 0.000 1.238 54 H CA -0.455 55.420 56.048 -0.288 0.000 1.124 54 H CB 1.118 30.740 29.762 -0.234 0.000 1.866 54 H HN 0.189 nan 8.280 nan 0.000 0.550 55 G N 0.461 108.856 108.800 -0.675 0.000 2.785 55 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 55 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 55 G C -0.225 174.145 174.900 -0.885 0.000 1.155 55 G CA -0.455 43.962 45.100 -1.139 0.000 0.760 55 G HN 0.990 nan 8.290 nan 0.000 0.624 56 S N 0.966 116.295 115.700 -0.618 0.000 2.652 56 S HA 0.583 5.054 4.470 0.000 0.000 0.270 56 S C 1.136 175.552 174.600 -0.306 0.000 1.243 56 S CA -0.006 58.014 58.200 -0.299 0.000 0.999 56 S CB 1.044 64.297 63.200 0.088 0.000 0.973 56 S HN 0.802 nan 8.310 nan 0.000 0.544 57 Y N -0.101 120.074 120.300 -0.209 0.000 2.569 57 Y HA -0.031 4.520 4.550 0.000 0.000 0.293 57 Y C 2.461 178.368 175.900 0.012 0.000 1.144 57 Y CA 1.255 59.189 58.100 -0.277 0.000 1.321 57 Y CB -0.423 37.769 38.460 -0.448 0.000 0.982 57 Y HN 0.779 nan 8.280 nan 0.000 0.558 58 E N -0.958 119.338 120.200 0.159 0.000 2.051 58 E HA -0.154 4.196 4.350 0.000 0.000 0.189 58 E C 1.579 178.234 176.600 0.092 0.000 0.979 58 E CA 0.749 57.229 56.400 0.132 0.000 0.803 58 E CB -0.336 29.415 29.700 0.085 0.000 0.761 58 E HN 0.453 nan 8.360 nan 0.000 0.451 59 Y N -0.386 119.837 120.300 -0.128 0.000 2.241 59 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 59 Y C 2.002 177.764 175.900 -0.230 0.000 1.166 59 Y CA 2.124 60.087 58.100 -0.228 0.000 1.203 59 Y CB -0.061 38.157 38.460 -0.402 0.000 0.977 59 Y HN 0.277 nan 8.280 nan 0.000 0.529 60 H N -2.199 116.922 119.070 0.086 0.000 2.379 60 H HA -0.007 4.550 4.556 0.000 0.000 0.308 60 H C 2.210 177.691 175.328 0.256 0.000 1.047 60 H CA 0.249 56.369 56.048 0.120 0.000 1.371 60 H CB 0.099 29.869 29.762 0.014 0.000 1.449 60 H HN -0.185 nan 8.280 nan 0.000 0.564 61 K N 1.401 122.107 120.400 0.511 0.000 2.228 61 K HA -0.187 4.133 4.320 0.000 0.000 0.205 61 K C 2.120 178.855 176.600 0.226 0.000 1.045 61 K CA 1.587 58.123 56.287 0.416 0.000 0.931 61 K CB -0.236 32.511 32.500 0.412 0.000 0.727 61 K HN 0.412 nan 8.250 nan 0.000 0.458 62 S N 0.020 115.827 115.700 0.178 0.000 2.344 62 S HA -0.147 4.323 4.470 0.000 0.000 0.217 62 S C 2.193 176.855 174.600 0.104 0.000 1.033 62 S CA 1.783 60.043 58.200 0.100 0.000 1.017 62 S CB -1.068 62.159 63.200 0.045 0.000 0.941 62 S HN 0.040 nan 8.310 nan 0.000 0.430 63 V N 2.847 122.841 119.914 0.133 0.000 2.250 63 V HA -0.267 3.853 4.120 0.000 0.000 0.253 63 V C 2.510 178.669 176.094 0.108 0.000 1.065 63 V CA 2.304 64.681 62.300 0.128 0.000 1.039 63 V CB -1.179 30.758 31.823 0.190 0.000 0.647 63 V HN 0.486 nan 8.190 nan 0.000 0.446 64 I N 1.541 122.186 120.570 0.125 0.000 2.052 64 I HA -0.303 3.868 4.170 0.000 0.000 0.235 64 I C 2.258 178.407 176.117 0.054 0.000 1.046 64 I CA 2.364 63.711 61.300 0.078 0.000 1.308 64 I CB -0.727 37.309 38.000 0.060 0.000 1.031 64 I HN 0.503 nan 8.210 nan 0.000 0.395 65 D N -0.381 120.051 120.400 0.054 0.000 2.403 65 D HA -0.144 4.496 4.640 0.000 0.000 0.227 65 D C 1.397 177.721 176.300 0.040 0.000 0.995 65 D CA 0.811 54.835 54.000 0.039 0.000 0.928 65 D CB -0.815 40.007 40.800 0.038 0.000 0.887 65 D HN 0.454 nan 8.370 nan 0.000 0.529 66 N N -0.391 118.337 118.700 0.046 0.000 2.336 66 N HA 0.104 4.844 4.740 0.000 0.000 0.177 66 N C 1.779 177.313 175.510 0.039 0.000 1.018 66 N CA 0.664 53.738 53.050 0.040 0.000 0.878 66 N CB 0.118 38.630 38.487 0.042 0.000 0.997 66 N HN 0.200 nan 8.380 nan 0.000 0.433 67 A N 1.395 124.241 122.820 0.043 0.000 1.872 67 A HA -0.025 4.295 4.320 0.000 0.000 0.214 67 A C 2.022 179.628 177.584 0.036 0.000 1.187 67 A CA 0.887 52.947 52.037 0.039 0.000 0.614 67 A CB -0.197 18.827 19.000 0.040 0.000 0.826 67 A HN 0.116 nan 8.150 nan 0.000 0.442 68 R N -0.230 120.292 120.500 0.035 0.000 2.127 68 R HA -0.091 4.249 4.340 0.000 0.000 0.238 68 R C 1.865 178.184 176.300 0.032 0.000 1.134 68 R CA 1.142 57.261 56.100 0.032 0.000 0.975 68 R CB -0.326 29.989 30.300 0.025 0.000 0.865 68 R HN 0.320 nan 8.270 nan 0.000 0.447 69 K N 0.541 120.961 120.400 0.034 0.000 2.062 69 K HA -0.028 4.292 4.320 0.000 0.000 0.205 69 K C 2.013 178.638 176.600 0.043 0.000 1.051 69 K CA 1.540 57.849 56.287 0.035 0.000 0.941 69 K CB -0.113 32.407 32.500 0.033 0.000 0.719 69 K HN 0.186 nan 8.250 nan 0.000 0.440 70 S N 1.179 116.905 115.700 0.044 0.000 2.402 70 S HA -0.083 4.387 4.470 0.000 0.000 0.229 70 S C 1.658 176.297 174.600 0.064 0.000 1.021 70 S CA 0.775 59.008 58.200 0.055 0.000 0.974 70 S CB -0.188 63.041 63.200 0.048 0.000 0.800 70 S HN 0.298 nan 8.310 nan 0.000 0.484 71 E N 1.685 121.912 120.200 0.046 0.000 2.110 71 E HA -0.155 4.195 4.350 0.000 0.000 0.193 71 E C 2.053 178.675 176.600 0.037 0.000 0.988 71 E CA 1.269 57.690 56.400 0.034 0.000 0.804 71 E CB -0.201 29.513 29.700 0.023 0.000 0.745 71 E HN 0.728 nan 8.360 nan 0.000 0.458 72 E N 1.123 121.349 120.200 0.043 0.000 2.006 72 E HA -0.135 4.215 4.350 0.000 0.000 0.192 72 E C 2.367 179.012 176.600 0.075 0.000 0.993 72 E CA 0.754 57.181 56.400 0.045 0.000 0.808 72 E CB -0.248 29.476 29.700 0.040 0.000 0.764 72 E HN 0.126 nan 8.360 nan 0.000 0.449 73 L N -0.723 120.555 121.223 0.092 0.000 2.089 73 L HA -0.189 4.151 4.340 0.000 0.000 0.213 73 L C 0.374 177.402 176.870 0.264 0.000 1.079 73 L CA 1.044 55.963 54.840 0.131 0.000 0.758 73 L CB -0.060 42.058 42.059 0.099 0.000 0.891 73 L HN 0.226 nan 8.230 nan 0.000 0.433 74 Y N -2.279 118.035 120.300 0.023 0.000 2.234 74 Y HA 0.168 4.718 4.550 0.000 0.000 0.317 74 Y C -2.072 173.847 175.900 0.032 0.000 1.220 74 Y CA -1.960 56.156 58.100 0.028 0.000 1.311 74 Y CB 0.752 39.227 38.460 0.024 0.000 1.266 74 Y HN -0.211 nan 8.280 nan 0.000 0.396 75 P HA -0.099 nan 4.420 nan 0.000 0.215 75 P C 1.139 178.407 177.300 -0.053 0.000 1.163 75 P CA 2.712 65.759 63.100 -0.089 0.000 0.894 75 P CB 0.199 31.832 31.700 -0.112 0.000 0.791 76 G N -0.433 108.299 108.800 -0.113 0.000 2.634 76 G HA2 -0.297 3.663 3.960 0.000 0.000 0.309 76 G HA3 -0.297 3.663 3.960 0.000 0.000 0.309 76 G C -0.167 174.761 174.900 0.048 0.000 1.265 76 G CA 0.098 45.210 45.100 0.020 0.000 0.998 76 G HN 0.238 nan 8.290 nan 0.000 0.551 77 R N 1.422 121.962 120.500 0.067 0.000 2.490 77 R HA 0.362 4.702 4.340 0.000 0.000 0.280 77 R C -2.355 173.933 176.300 -0.021 0.000 1.077 77 R CA -1.421 54.704 56.100 0.042 0.000 1.065 77 R CB 0.252 30.605 30.300 0.087 0.000 1.003 77 R HN 0.279 nan 8.270 nan 0.000 0.470 78 P HA 0.018 nan 4.420 nan 0.000 0.268 78 P C -0.457 176.731 177.300 -0.188 0.000 1.204 78 P CA -0.259 62.810 63.100 -0.051 0.000 0.768 78 P CB 0.472 32.169 31.700 -0.004 0.000 0.842 79 L N 2.838 123.967 121.223 -0.157 0.000 2.352 79 L HA 0.816 5.156 4.340 0.000 0.000 0.269 79 L C -0.869 175.896 176.870 -0.176 0.000 1.034 79 L CA -0.752 53.966 54.840 -0.204 0.000 0.806 79 L CB 1.373 43.378 42.059 -0.090 0.000 1.244 79 L HN 0.413 nan 8.230 nan 0.000 0.447 80 A N 4.273 126.992 122.820 -0.169 0.000 2.356 80 A HA 0.744 5.064 4.320 0.000 0.000 0.310 80 A C -0.972 176.670 177.584 0.097 0.000 1.075 80 A CA -0.633 51.371 52.037 -0.055 0.000 0.746 80 A CB 0.632 19.530 19.000 -0.169 0.000 1.221 80 A HN 0.559 nan 8.150 nan 0.000 0.443 81 I N 1.108 121.826 120.570 0.246 0.000 2.532 81 I HA 0.666 4.836 4.170 0.000 0.000 0.292 81 I C 0.593 176.722 176.117 0.021 0.000 1.014 81 I CA -0.635 60.713 61.300 0.080 0.000 1.340 81 I CB 0.876 38.882 38.000 0.010 0.000 1.422 81 I HN 0.762 nan 8.210 nan 0.000 0.528 82 A N 6.265 129.012 122.820 -0.121 0.000 2.437 82 A HA 0.622 4.942 4.320 0.000 0.000 0.293 82 A C -1.110 176.201 177.584 -0.456 0.000 1.038 82 A CA -0.516 51.331 52.037 -0.318 0.000 0.708 82 A CB 1.188 19.897 19.000 -0.485 0.000 1.251 82 A HN 0.652 nan 8.150 nan 0.000 0.409 83 L N 2.013 122.958 121.223 -0.464 0.000 2.349 83 L HA 0.433 4.773 4.340 0.000 0.000 0.275 83 L C -0.327 176.226 176.870 -0.529 0.000 1.115 83 L CA 0.024 54.549 54.840 -0.525 0.000 0.820 83 L CB 0.880 42.577 42.059 -0.603 0.000 1.135 83 L HN 0.707 nan 8.230 nan 0.000 0.445 84 D N 3.623 123.806 120.400 -0.363 0.000 2.432 84 D HA 0.113 4.753 4.640 0.000 0.000 0.265 84 D C -0.468 175.798 176.300 -0.055 0.000 1.160 84 D CA -0.358 53.529 54.000 -0.188 0.000 0.911 84 D CB 0.666 41.410 40.800 -0.094 0.000 1.052 84 D HN 0.490 nan 8.370 nan 0.000 0.508 85 T N 2.583 117.088 114.554 -0.081 0.000 2.704 85 T HA -0.188 4.162 4.350 0.000 0.000 0.251 85 T C 0.684 175.412 174.700 0.047 0.000 1.019 85 T CA 0.721 62.813 62.100 -0.014 0.000 1.146 85 T CB 0.458 69.326 68.868 -0.001 0.000 1.043 85 T HN 0.237 nan 8.240 nan 0.000 0.466 86 K N 3.511 123.962 120.400 0.084 0.000 2.333 86 K HA 0.200 4.520 4.320 0.000 0.000 0.241 86 K C 0.982 177.647 176.600 0.108 0.000 1.193 86 K CA -0.326 56.003 56.287 0.071 0.000 1.142 86 K CB -0.347 32.176 32.500 0.038 0.000 1.731 86 K HN 0.800 nan 8.250 nan 0.000 0.344 87 G N 2.985 111.887 108.800 0.170 0.000 2.846 87 G HA2 -0.078 3.882 3.960 0.000 0.000 0.257 87 G HA3 -0.078 3.882 3.960 0.000 0.000 0.257 87 G C -2.137 172.890 174.900 0.212 0.000 1.253 87 G CA -0.770 44.488 45.100 0.264 0.000 0.918 87 G HN 0.429 nan 8.290 nan 0.000 0.597 88 P HA 0.083 nan 4.420 nan 0.000 0.259 88 P C -0.011 177.112 177.300 -0.295 0.000 1.635 88 P CA 0.429 63.476 63.100 -0.088 0.000 1.199 88 P CB -0.137 31.488 31.700 -0.125 0.000 1.850 89 E N 3.391 123.475 120.200 -0.193 0.000 2.504 89 E HA 0.558 4.908 4.350 0.000 0.000 0.253 89 E C -0.131 176.361 176.600 -0.179 0.000 1.151 89 E CA -1.089 55.151 56.400 -0.267 0.000 0.972 89 E CB 1.027 30.702 29.700 -0.042 0.000 1.247 89 E HN 0.131 nan 8.360 nan 0.000 0.519 90 I N 1.241 121.738 120.570 -0.121 0.000 2.476 90 I HA 0.285 4.455 4.170 0.000 0.000 0.281 90 I C -0.439 175.690 176.117 0.021 0.000 1.040 90 I CA -0.620 60.652 61.300 -0.047 0.000 1.094 90 I CB 0.981 38.960 38.000 -0.035 0.000 1.219 90 I HN 0.358 nan 8.210 nan 0.000 0.450 91 R N 2.955 123.477 120.500 0.037 0.000 2.229 91 R HA 0.342 4.682 4.340 0.000 0.000 0.332 91 R C 0.271 176.654 176.300 0.139 0.000 0.989 91 R CA -0.406 55.745 56.100 0.084 0.000 0.842 91 R CB 1.947 32.268 30.300 0.036 0.000 1.119 91 R HN 0.591 nan 8.270 nan 0.000 0.456 92 T N 1.125 115.774 114.554 0.159 0.000 2.802 92 T HA 0.197 4.547 4.350 0.000 0.000 0.305 92 T C 1.014 175.908 174.700 0.322 0.000 1.053 92 T CA 0.069 62.257 62.100 0.147 0.000 1.058 92 T CB 0.703 69.617 68.868 0.076 0.000 0.988 92 T HN 0.683 nan 8.240 nan 0.000 0.539 93 G N 1.628 110.636 108.800 0.347 0.000 2.590 93 G HA2 0.424 4.384 3.960 0.000 0.000 0.276 93 G HA3 0.424 4.384 3.960 0.000 0.000 0.276 93 G C -0.161 174.759 174.900 0.034 0.000 1.337 93 G CA -0.249 45.070 45.100 0.366 0.000 1.030 93 G HN 0.935 nan 8.290 nan 0.000 0.534 94 T N -1.158 113.316 114.554 -0.134 0.000 2.929 94 T HA 0.528 4.878 4.350 0.000 0.000 0.284 94 T C 0.222 174.863 174.700 -0.098 0.000 1.014 94 T CA -0.493 61.439 62.100 -0.279 0.000 1.051 94 T CB 1.413 70.061 68.868 -0.367 0.000 1.028 94 T HN 0.666 nan 8.240 nan 0.000 0.485 95 T N 0.531 115.052 114.554 -0.056 0.000 2.794 95 T HA 0.282 4.633 4.350 0.000 0.000 0.296 95 T C 1.721 176.399 174.700 -0.036 0.000 0.949 95 T CA -0.482 61.616 62.100 -0.004 0.000 1.101 95 T CB 0.352 69.260 68.868 0.068 0.000 0.905 95 T HN 0.797 nan 8.240 nan 0.000 0.516 96 T N 3.438 117.977 114.554 -0.026 0.000 2.082 96 T HA -0.360 3.990 4.350 0.000 0.000 0.180 96 T C 0.948 175.617 174.700 -0.050 0.000 1.782 96 T CA 1.867 63.945 62.100 -0.036 0.000 1.083 96 T CB -1.421 67.433 68.868 -0.023 0.000 0.848 96 T HN 0.790 nan 8.240 nan 0.000 0.395 97 N N 2.752 121.422 118.700 -0.051 0.000 3.059 97 N HA 0.300 5.040 4.740 0.000 0.000 0.321 97 N C 0.131 175.590 175.510 -0.085 0.000 1.224 97 N CA 0.153 53.166 53.050 -0.061 0.000 1.197 97 N CB -0.392 38.061 38.487 -0.057 0.000 1.453 97 N HN 0.534 nan 8.380 nan 0.000 0.544 98 D N -0.739 119.612 120.400 -0.082 0.000 3.528 98 D HA -0.291 4.349 4.640 0.000 0.000 0.163 98 D C 0.490 176.698 176.300 -0.153 0.000 1.069 98 D CA 1.684 55.625 54.000 -0.098 0.000 1.082 98 D CB -0.315 40.431 40.800 -0.090 0.000 0.538 98 D HN 0.023 nan 8.370 nan 0.000 0.579 99 V N 0.570 120.349 119.914 -0.225 0.000 3.456 99 V HA -0.019 4.101 4.120 0.000 0.000 0.271 99 V C 0.558 176.179 176.094 -0.788 0.000 1.242 99 V CA 1.487 63.487 62.300 -0.500 0.000 1.209 99 V CB -2.280 29.280 31.823 -0.438 0.000 0.961 99 V HN 0.467 nan 8.190 nan 0.000 0.521 100 D N -0.870 119.300 120.400 -0.384 0.000 2.424 100 D HA 0.077 4.717 4.640 0.000 0.000 0.244 100 D C -0.726 175.503 176.300 -0.119 0.000 1.134 100 D CA -0.110 53.740 54.000 -0.251 0.000 0.881 100 D CB 0.335 41.081 40.800 -0.090 0.000 1.191 100 D HN 0.224 nan 8.370 nan 0.000 0.445 101 Y N 1.766 122.073 120.300 0.012 0.000 2.787 101 Y HA 0.346 4.896 4.550 0.000 0.000 0.352 101 Y C -2.391 173.530 175.900 0.034 0.000 1.027 101 Y CA -3.106 55.007 58.100 0.023 0.000 1.219 101 Y CB 0.499 38.973 38.460 0.024 0.000 1.110 101 Y HN 0.353 nan 8.280 nan 0.000 0.614 102 P HA 0.153 nan 4.420 nan 0.000 0.269 102 P C -0.199 177.189 177.300 0.145 0.000 1.209 102 P CA 0.223 63.406 63.100 0.137 0.000 0.776 102 P CB 1.080 32.851 31.700 0.118 0.000 0.876 103 I N 3.879 124.526 120.570 0.129 0.000 2.359 103 I HA 0.288 4.458 4.170 0.000 0.000 0.284 103 I C -2.098 174.114 176.117 0.158 0.000 1.018 103 I CA -2.411 58.961 61.300 0.121 0.000 1.173 103 I CB 1.514 39.567 38.000 0.088 0.000 1.326 103 I HN 0.137 nan 8.210 nan 0.000 0.462 104 P HA 0.276 nan 4.420 nan 0.000 0.285 104 P C -2.439 174.891 177.300 0.050 0.000 1.259 104 P CA -1.537 61.668 63.100 0.175 0.000 0.794 104 P CB 1.451 33.127 31.700 -0.040 0.000 0.940 105 P HA 0.069 nan 4.420 nan 0.000 0.218 105 P C 0.334 177.610 177.300 -0.039 0.000 1.147 105 P CA 0.964 64.081 63.100 0.028 0.000 0.863 105 P CB 0.491 32.233 31.700 0.071 0.000 0.812 106 N N -1.648 117.019 118.700 -0.054 0.000 3.664 106 N HA -0.009 4.731 4.740 0.000 0.000 0.129 106 N C -0.488 175.007 175.510 -0.026 0.000 0.945 106 N CA -0.193 52.806 53.050 -0.086 0.000 3.053 106 N CB -1.028 37.431 38.487 -0.046 0.000 1.250 106 N HN 0.120 nan 8.380 nan 0.000 0.800 107 H N -0.920 118.170 119.070 0.034 0.000 2.523 107 H HA 0.605 5.161 4.556 0.000 0.000 0.345 107 H C -0.342 175.033 175.328 0.078 0.000 1.261 107 H CA -0.451 55.627 56.048 0.050 0.000 1.343 107 H CB 0.617 30.413 29.762 0.057 0.000 1.650 107 H HN 0.069 nan 8.280 nan 0.000 0.591 108 E N 0.653 121.092 120.200 0.399 0.000 2.231 108 E HA 0.367 4.717 4.350 0.000 0.000 0.277 108 E C -0.069 176.795 176.600 0.440 0.000 0.999 108 E CA -0.567 56.010 56.400 0.295 0.000 0.827 108 E CB 1.796 31.586 29.700 0.150 0.000 1.101 108 E HN 0.755 nan 8.360 nan 0.000 0.393 109 M N 1.230 121.020 119.600 0.317 0.000 2.925 109 M HA 0.598 5.078 4.480 0.000 0.000 0.502 109 M C -1.606 174.798 176.300 0.173 0.000 2.078 109 M CA -0.872 54.591 55.300 0.271 0.000 0.701 109 M CB 1.813 34.678 32.600 0.442 0.000 3.681 109 M HN 0.418 nan 8.290 nan 0.000 0.489 110 I N 1.783 122.463 120.570 0.183 0.000 2.690 110 I HA 0.425 4.595 4.170 0.000 0.000 0.286 110 I C -2.221 174.008 176.117 0.186 0.000 1.313 110 I CA -0.199 61.188 61.300 0.144 0.000 1.070 110 I CB 1.764 39.787 38.000 0.039 0.000 1.323 110 I HN 0.656 nan 8.210 nan 0.000 0.432 111 F N 5.374 125.226 119.950 -0.164 0.000 2.384 111 F HA 0.698 5.225 4.527 0.000 0.000 0.338 111 F C 0.786 176.491 175.800 -0.158 0.000 1.103 111 F CA -0.117 57.773 58.000 -0.184 0.000 1.157 111 F CB 1.876 40.737 39.000 -0.231 0.000 1.167 111 F HN 0.368 nan 8.300 nan 0.000 0.529 112 T N -0.152 114.375 114.554 -0.045 0.000 2.864 112 T HA 0.508 4.858 4.350 0.000 0.000 0.299 112 T C -0.456 174.193 174.700 -0.085 0.000 1.166 112 T CA -0.906 61.147 62.100 -0.079 0.000 1.007 112 T CB 1.822 70.591 68.868 -0.165 0.000 1.219 112 T HN 0.523 nan 8.240 nan 0.000 0.506 113 T N -1.293 113.228 114.554 -0.056 0.000 3.466 113 T HA 0.380 4.730 4.350 0.000 0.000 0.297 113 T C -0.134 174.661 174.700 0.159 0.000 1.640 113 T CA -0.542 61.520 62.100 -0.064 0.000 1.631 113 T CB 0.257 69.036 68.868 -0.148 0.000 0.928 113 T HN 0.467 nan 8.240 nan 0.000 0.688 114 D N 1.338 121.926 120.400 0.313 0.000 2.423 114 D HA 0.124 4.764 4.640 0.000 0.000 0.212 114 D C 0.604 177.068 176.300 0.275 0.000 1.060 114 D CA 0.305 54.466 54.000 0.267 0.000 0.872 114 D CB 0.165 41.109 40.800 0.240 0.000 1.012 114 D HN 0.503 nan 8.370 nan 0.000 0.503 115 D N -0.816 119.741 120.400 0.262 0.000 2.554 115 D HA -0.197 4.443 4.640 0.000 0.000 0.178 115 D C 1.176 177.406 176.300 -0.118 0.000 1.054 115 D CA 1.223 55.099 54.000 -0.206 0.000 1.052 115 D CB -0.543 40.236 40.800 -0.036 0.000 1.112 115 D HN 0.228 nan 8.370 nan 0.000 0.448 116 K N -0.808 119.635 120.400 0.072 0.000 2.288 116 K HA -0.055 4.265 4.320 0.000 0.000 0.201 116 K C 0.806 177.277 176.600 -0.216 0.000 1.048 116 K CA 0.999 57.258 56.287 -0.048 0.000 0.956 116 K CB -0.013 32.493 32.500 0.009 0.000 0.746 116 K HN 0.433 nan 8.250 nan 0.000 0.461 117 Y N -0.622 119.622 120.300 -0.093 0.000 2.531 117 Y HA 0.272 4.822 4.550 0.000 0.000 0.249 117 Y C 1.675 177.474 175.900 -0.168 0.000 1.168 117 Y CA -0.452 57.599 58.100 -0.081 0.000 1.226 117 Y CB -0.181 38.274 38.460 -0.009 0.000 1.177 117 Y HN -0.045 nan 8.280 nan 0.000 0.527 118 A N 1.126 123.786 122.820 -0.266 0.000 1.849 118 A HA -0.301 4.019 4.320 0.000 0.000 0.216 118 A C 2.209 179.674 177.584 -0.199 0.000 1.225 118 A CA 2.323 54.026 52.037 -0.556 0.000 0.653 118 A CB -0.568 18.038 19.000 -0.658 0.000 0.844 118 A HN 0.375 nan 8.150 nan 0.000 0.453 119 K N -0.868 119.441 120.400 -0.153 0.000 2.283 119 K HA 0.101 4.421 4.320 0.000 0.000 0.202 119 K C 0.447 177.000 176.600 -0.078 0.000 1.048 119 K CA 0.774 57.004 56.287 -0.095 0.000 0.948 119 K CB -0.159 32.294 32.500 -0.080 0.000 0.742 119 K HN 0.453 nan 8.250 nan 0.000 0.458 120 A N 1.233 124.008 122.820 -0.074 0.000 2.801 120 A HA 0.354 4.674 4.320 0.000 0.000 0.344 120 A C -0.755 176.848 177.584 0.030 0.000 1.322 120 A CA -0.764 51.244 52.037 -0.049 0.000 0.913 120 A CB -0.282 18.657 19.000 -0.102 0.000 1.140 120 A HN 0.382 nan 8.150 nan 0.000 0.487 121 C N 1.569 120.892 119.300 0.037 0.000 2.985 121 C HA 0.960 5.420 4.460 0.000 0.000 0.332 121 C C -1.599 173.408 174.990 0.029 0.000 1.164 121 C CA -0.320 58.742 59.018 0.074 0.000 1.347 121 C CB 1.583 29.375 27.740 0.085 0.000 1.764 121 C HN 1.052 nan 8.230 nan 0.000 0.489 122 D N 0.977 121.393 120.400 0.026 0.000 3.058 122 D HA 0.163 4.803 4.640 0.000 0.000 0.275 122 D C 0.071 176.393 176.300 0.038 0.000 1.089 122 D CA 0.455 54.471 54.000 0.027 0.000 0.722 122 D CB 0.030 40.859 40.800 0.048 0.000 1.454 122 D HN 0.920 nan 8.370 nan 0.000 0.453 123 D N 0.190 120.630 120.400 0.068 0.000 4.280 123 D HA -0.335 4.305 4.640 0.000 0.000 0.243 123 D C 1.084 177.427 176.300 0.072 0.000 1.332 123 D CA 2.783 56.841 54.000 0.097 0.000 2.260 123 D CB -0.366 40.470 40.800 0.061 0.000 1.234 123 D HN 0.436 nan 8.370 nan 0.000 0.446 124 K N 0.458 120.876 120.400 0.030 0.000 2.067 124 K HA 0.356 4.677 4.320 0.000 0.000 0.203 124 K C 1.369 177.973 176.600 0.007 0.000 1.048 124 K CA 0.619 56.915 56.287 0.014 0.000 0.954 124 K CB 0.424 32.933 32.500 0.015 0.000 0.737 124 K HN 0.494 nan 8.250 nan 0.000 0.444 125 I N -1.043 119.510 120.570 -0.028 0.000 3.206 125 I HA 0.438 4.608 4.170 0.000 0.000 0.313 125 I C -1.684 174.309 176.117 -0.205 0.000 1.103 125 I CA -1.504 59.730 61.300 -0.111 0.000 0.985 125 I CB 2.054 39.945 38.000 -0.182 0.000 1.240 125 I HN 0.055 nan 8.210 nan 0.000 0.464 126 M N 3.543 122.933 119.600 -0.350 0.000 2.371 126 M HA 0.333 4.813 4.480 0.000 0.000 0.287 126 M C -2.188 173.913 176.300 -0.332 0.000 1.149 126 M CA -0.497 54.476 55.300 -0.545 0.000 0.929 126 M CB 1.860 33.536 32.600 -1.540 0.000 1.683 126 M HN 0.543 nan 8.290 nan 0.000 0.470 127 Y N 4.446 124.593 120.300 -0.256 0.000 2.352 127 Y HA 0.777 5.327 4.550 0.000 0.000 0.326 127 Y C -1.319 174.538 175.900 -0.072 0.000 1.166 127 Y CA -0.437 57.597 58.100 -0.110 0.000 1.182 127 Y CB 1.315 39.769 38.460 -0.010 0.000 1.216 127 Y HN 0.464 nan 8.280 nan 0.000 0.474 128 V N 2.793 122.170 119.914 -0.895 0.000 2.668 128 V HA 0.237 4.357 4.120 0.000 0.000 0.304 128 V C -0.527 175.100 176.094 -0.779 0.000 1.071 128 V CA -0.828 61.155 62.300 -0.529 0.000 0.894 128 V CB 1.554 33.270 31.823 -0.178 0.000 1.008 128 V HN 0.835 nan 8.190 nan 0.000 0.425 129 D N 1.101 121.275 120.400 -0.378 0.000 2.352 129 D HA -0.099 4.541 4.640 0.000 0.000 0.232 129 D C 0.294 176.608 176.300 0.024 0.000 1.055 129 D CA 0.241 54.162 54.000 -0.131 0.000 0.891 129 D CB 0.036 40.897 40.800 0.103 0.000 0.897 129 D HN 0.550 nan 8.370 nan 0.000 0.529 130 Y N 1.984 122.193 120.300 -0.150 0.000 2.751 130 Y HA 0.276 4.826 4.550 0.000 0.000 0.333 130 Y C 0.694 176.543 175.900 -0.086 0.000 1.122 130 Y CA -1.803 56.243 58.100 -0.091 0.000 1.367 130 Y CB 0.374 38.784 38.460 -0.083 0.000 1.242 130 Y HN -0.245 nan 8.280 nan 0.000 0.505 131 K N 2.918 123.263 120.400 -0.091 0.000 2.442 131 K HA -0.196 4.124 4.320 0.000 0.000 0.200 131 K C 0.334 176.708 176.600 -0.377 0.000 1.045 131 K CA 1.267 57.442 56.287 -0.185 0.000 0.937 131 K CB 0.015 32.482 32.500 -0.054 0.000 0.757 131 K HN 0.676 nan 8.250 nan 0.000 0.474 132 N N 0.428 118.629 118.700 -0.832 0.000 2.322 132 N HA 0.102 4.842 4.740 0.000 0.000 0.181 132 N C 1.532 176.546 175.510 -0.827 0.000 1.088 132 N CA -0.058 52.529 53.050 -0.771 0.000 0.885 132 N CB 0.085 38.267 38.487 -0.508 0.000 1.013 132 N HN 0.076 nan 8.380 nan 0.000 0.472 133 I N 1.466 121.315 120.570 -1.202 0.000 2.182 133 I HA -0.427 3.743 4.170 0.000 0.000 0.248 133 I C 2.145 178.138 176.117 -0.206 0.000 1.073 133 I CA 1.877 62.933 61.300 -0.407 0.000 1.335 133 I CB -0.391 37.536 38.000 -0.121 0.000 1.031 133 I HN 0.326 nan 8.210 nan 0.000 0.420 134 T N -1.160 113.262 114.554 -0.219 0.000 2.822 134 T HA -0.247 4.103 4.350 0.000 0.000 0.270 134 T C 1.675 176.314 174.700 -0.102 0.000 1.064 134 T CA 1.860 63.882 62.100 -0.131 0.000 1.131 134 T CB -0.404 68.392 68.868 -0.120 0.000 0.858 134 T HN 0.568 nan 8.240 nan 0.000 0.483 135 K N 0.985 121.311 120.400 -0.123 0.000 2.078 135 K HA 0.198 4.519 4.320 0.000 0.000 0.203 135 K C 2.583 179.160 176.600 -0.039 0.000 1.043 135 K CA 1.097 57.340 56.287 -0.073 0.000 0.960 135 K CB -0.399 32.057 32.500 -0.073 0.000 0.761 135 K HN 0.376 nan 8.250 nan 0.000 0.448 136 V N -0.053 119.845 119.914 -0.027 0.000 2.970 136 V HA 0.070 4.190 4.120 0.000 0.000 0.260 136 V C 1.115 177.225 176.094 0.027 0.000 1.100 136 V CA 0.615 62.935 62.300 0.034 0.000 1.122 136 V CB -0.509 31.391 31.823 0.129 0.000 0.721 136 V HN 0.160 nan 8.190 nan 0.000 0.483 137 I N 0.898 121.467 120.570 -0.001 0.000 2.677 137 I HA 0.555 4.725 4.170 0.000 0.000 0.305 137 I C 0.119 176.226 176.117 -0.017 0.000 0.988 137 I CA -0.015 61.282 61.300 -0.005 0.000 1.260 137 I CB 1.806 39.793 38.000 -0.021 0.000 1.410 137 I HN 0.340 nan 8.210 nan 0.000 0.523 138 S N 5.329 121.020 115.700 -0.016 0.000 2.572 138 S HA 0.661 5.131 4.470 0.000 0.000 0.274 138 S C -0.565 174.022 174.600 -0.022 0.000 1.150 138 S CA -0.619 57.571 58.200 -0.018 0.000 0.944 138 S CB 1.405 64.600 63.200 -0.009 0.000 1.071 138 S HN 0.888 nan 8.310 nan 0.000 0.479 139 A N 2.531 125.336 122.820 -0.025 0.000 2.583 139 A HA 0.461 4.781 4.320 0.000 0.000 0.249 139 A C 1.536 179.107 177.584 -0.022 0.000 1.035 139 A CA 1.009 53.030 52.037 -0.026 0.000 0.777 139 A CB -1.391 17.596 19.000 -0.022 0.000 0.942 139 A HN 2.434 nan 8.150 nan 0.000 0.516 140 G N 1.842 110.626 108.800 -0.026 0.000 2.481 140 G HA2 -0.165 3.796 3.960 0.000 0.000 0.200 140 G HA3 -0.165 3.796 3.960 0.000 0.000 0.200 140 G C 0.644 175.530 174.900 -0.023 0.000 1.012 140 G CA 0.066 45.153 45.100 -0.022 0.000 0.676 140 G HN 0.818 nan 8.290 nan 0.000 0.488 141 R N 0.678 121.164 120.500 -0.022 0.000 2.811 141 R HA 0.441 4.781 4.340 0.000 0.000 0.265 141 R C 0.053 176.335 176.300 -0.031 0.000 1.026 141 R CA 0.155 56.246 56.100 -0.015 0.000 1.142 141 R CB -0.136 30.157 30.300 -0.012 0.000 1.027 141 R HN 0.412 nan 8.270 nan 0.000 0.465 142 I N 4.658 125.217 120.570 -0.018 0.000 2.466 142 I HA 0.248 4.418 4.170 0.000 0.000 0.279 142 I C 0.232 176.324 176.117 -0.041 0.000 1.033 142 I CA -0.464 60.797 61.300 -0.064 0.000 1.123 142 I CB 1.139 39.083 38.000 -0.093 0.000 1.237 142 I HN 0.364 nan 8.210 nan 0.000 0.460 143 I N 5.362 125.900 120.570 -0.053 0.000 2.720 143 I HA 0.167 4.337 4.170 0.000 0.000 0.287 143 I C -0.706 175.421 176.117 0.017 0.000 1.090 143 I CA -0.088 61.226 61.300 0.023 0.000 1.384 143 I CB 0.487 38.450 38.000 -0.062 0.000 1.420 143 I HN 0.364 nan 8.210 nan 0.000 0.575 144 Y N 2.855 123.220 120.300 0.109 0.000 2.485 144 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 144 Y C -0.388 175.617 175.900 0.175 0.000 0.998 144 Y CA -0.717 57.451 58.100 0.113 0.000 1.059 144 Y CB 2.178 40.671 38.460 0.054 0.000 1.234 144 Y HN 0.115 nan 8.280 nan 0.000 0.461 145 V N 2.436 122.562 119.914 0.353 0.000 2.588 145 V HA 0.301 4.421 4.120 0.000 0.000 0.304 145 V C -1.090 175.132 176.094 0.212 0.000 1.042 145 V CA -1.142 61.343 62.300 0.307 0.000 0.877 145 V CB 1.554 33.636 31.823 0.432 0.000 0.996 145 V HN 0.852 nan 8.190 nan 0.000 0.425 146 D N 3.955 124.456 120.400 0.167 0.000 4.288 146 D HA -0.190 4.450 4.640 0.000 0.000 0.234 146 D C 0.403 176.766 176.300 0.105 0.000 1.054 146 D CA 1.397 55.468 54.000 0.117 0.000 1.227 146 D CB -0.517 40.333 40.800 0.083 0.000 0.788 146 D HN 1.045 nan 8.370 nan 0.000 0.393 147 D N 2.498 122.954 120.400 0.093 0.000 2.733 147 D HA -0.175 4.465 4.640 0.000 0.000 0.232 147 D C 1.123 177.461 176.300 0.063 0.000 1.161 147 D CA 2.802 56.840 54.000 0.065 0.000 0.653 147 D CB -1.124 39.708 40.800 0.054 0.000 1.052 147 D HN 1.296 nan 8.370 nan 0.000 0.424 148 G N -1.066 107.803 108.800 0.115 0.000 2.296 148 G HA2 -0.352 3.608 3.960 0.000 0.000 0.282 148 G HA3 -0.352 3.608 3.960 0.000 0.000 0.282 148 G C 1.324 176.403 174.900 0.299 0.000 1.014 148 G CA 1.254 46.499 45.100 0.241 0.000 0.812 148 G HN 1.362 nan 8.290 nan 0.000 0.508 149 V N -3.703 116.310 119.914 0.165 0.000 2.667 149 V HA 0.454 4.574 4.120 0.000 0.000 0.252 149 V C 1.213 177.335 176.094 0.047 0.000 1.065 149 V CA 1.402 63.758 62.300 0.092 0.000 1.083 149 V CB -0.153 31.698 31.823 0.046 0.000 0.692 149 V HN 0.307 nan 8.190 nan 0.000 0.468 150 L N 0.213 121.462 121.223 0.044 0.000 2.342 150 L HA 0.703 5.043 4.340 0.000 0.000 0.271 150 L C -0.052 176.598 176.870 -0.366 0.000 1.008 150 L CA 0.242 54.978 54.840 -0.173 0.000 0.818 150 L CB 2.215 44.188 42.059 -0.142 0.000 1.296 150 L HN 0.114 nan 8.230 nan 0.000 0.427 151 S N 1.411 116.699 115.700 -0.686 0.000 2.566 151 S HA 0.743 5.213 4.470 0.000 0.000 0.298 151 S C -1.317 172.735 174.600 -0.914 0.000 1.083 151 S CA -0.311 57.411 58.200 -0.796 0.000 0.978 151 S CB 1.264 64.056 63.200 -0.681 0.000 1.073 151 S HN 0.281 nan 8.310 nan 0.000 0.491 152 F N 1.476 121.213 119.950 -0.356 0.000 3.094 152 F HA 0.277 4.804 4.527 0.000 0.000 0.385 152 F C 0.231 175.868 175.800 -0.272 0.000 1.231 152 F CA -0.590 57.222 58.000 -0.314 0.000 1.207 152 F CB 1.123 39.858 39.000 -0.443 0.000 1.703 152 F HN 0.406 nan 8.300 nan 0.000 0.610 153 Q N 2.412 122.170 119.800 -0.070 0.000 2.239 153 Q HA 0.089 4.429 4.340 0.000 0.000 0.286 153 Q C -0.029 175.939 176.000 -0.054 0.000 1.102 153 Q CA 0.148 55.911 55.803 -0.067 0.000 0.936 153 Q CB 1.178 29.878 28.738 -0.063 0.000 1.127 153 Q HN 0.380 nan 8.270 nan 0.000 0.380 154 V N 7.343 127.217 119.914 -0.066 0.000 2.416 154 V HA -0.136 3.984 4.120 0.000 0.000 0.267 154 V C 1.723 177.788 176.094 -0.048 0.000 1.007 154 V CA 0.461 62.716 62.300 -0.075 0.000 1.102 154 V CB -0.243 31.538 31.823 -0.070 0.000 1.035 154 V HN 0.764 nan 8.190 nan 0.000 0.473 155 L N 2.785 123.984 121.223 -0.040 0.000 2.023 155 L HA 0.149 4.489 4.340 0.000 0.000 0.205 155 L C 1.252 178.109 176.870 -0.022 0.000 1.073 155 L CA 1.376 56.202 54.840 -0.022 0.000 0.745 155 L CB 0.036 42.090 42.059 -0.008 0.000 0.900 155 L HN 0.649 nan 8.230 nan 0.000 0.435 156 E N -1.321 118.864 120.200 -0.026 0.000 2.435 156 E HA 0.363 4.713 4.350 0.000 0.000 0.272 156 E C -1.664 174.918 176.600 -0.031 0.000 1.031 156 E CA -0.474 55.912 56.400 -0.023 0.000 0.872 156 E CB 2.851 32.542 29.700 -0.015 0.000 1.588 156 E HN -0.262 nan 8.360 nan 0.000 0.460 157 V N 2.022 121.920 119.914 -0.027 0.000 2.327 157 V HA 0.270 4.391 4.120 0.000 0.000 0.272 157 V C -0.249 175.829 176.094 -0.026 0.000 1.019 157 V CA -0.768 61.513 62.300 -0.031 0.000 0.814 157 V CB 0.958 32.761 31.823 -0.032 0.000 1.040 157 V HN 0.338 nan 8.190 nan 0.000 0.440 158 V N 3.517 123.416 119.914 -0.025 0.000 2.583 158 V HA 0.379 4.499 4.120 0.000 0.000 0.287 158 V C 0.672 176.751 176.094 -0.025 0.000 1.051 158 V CA 0.260 62.547 62.300 -0.021 0.000 1.010 158 V CB 0.881 32.693 31.823 -0.019 0.000 0.988 158 V HN 0.987 nan 8.190 nan 0.000 0.478 159 D N 3.087 123.475 120.400 -0.020 0.000 3.452 159 D HA -0.245 4.395 4.640 0.000 0.000 0.164 159 D C 0.412 176.696 176.300 -0.026 0.000 1.074 159 D CA 1.908 55.896 54.000 -0.020 0.000 1.069 159 D CB -0.483 40.305 40.800 -0.020 0.000 0.527 159 D HN 0.897 nan 8.370 nan 0.000 0.558 160 D N -1.059 119.322 120.400 -0.030 0.000 2.704 160 D HA 0.228 4.869 4.640 0.000 0.000 0.291 160 D C 0.300 176.570 176.300 -0.050 0.000 1.610 160 D CA -0.114 53.862 54.000 -0.041 0.000 0.807 160 D CB 0.438 41.217 40.800 -0.035 0.000 1.233 160 D HN 0.197 nan 8.370 nan 0.000 0.445 161 K N -0.860 119.513 120.400 -0.045 0.000 2.588 161 K HA 0.177 4.497 4.320 0.000 0.000 0.216 161 K C -0.538 176.030 176.600 -0.053 0.000 1.382 161 K CA 0.198 56.456 56.287 -0.048 0.000 1.008 161 K CB 1.056 33.542 32.500 -0.024 0.000 1.138 161 K HN -0.033 nan 8.250 nan 0.000 0.619 162 T N 1.048 115.574 114.554 -0.047 0.000 2.888 162 T HA 0.581 4.931 4.350 0.000 0.000 0.284 162 T C -0.597 174.082 174.700 -0.034 0.000 1.017 162 T CA -0.593 61.481 62.100 -0.044 0.000 1.022 162 T CB 1.921 70.763 68.868 -0.042 0.000 1.013 162 T HN -0.005 nan 8.240 nan 0.000 0.465 163 L N 2.103 123.314 121.223 -0.019 0.000 2.491 163 L HA 0.458 4.799 4.340 0.000 0.000 0.267 163 L C -0.216 176.642 176.870 -0.020 0.000 0.971 163 L CA -0.982 53.840 54.840 -0.031 0.000 0.857 163 L CB 2.084 44.111 42.059 -0.053 0.000 1.226 163 L HN 0.576 nan 8.230 nan 0.000 0.408 164 K N 3.530 123.917 120.400 -0.022 0.000 2.368 164 K HA 0.533 4.853 4.320 0.000 0.000 0.282 164 K C -0.562 176.021 176.600 -0.028 0.000 1.035 164 K CA -0.314 55.969 56.287 -0.005 0.000 0.973 164 K CB 0.967 33.466 32.500 -0.002 0.000 0.957 164 K HN 0.447 nan 8.250 nan 0.000 0.474 165 V N 0.418 120.327 119.914 -0.007 0.000 3.159 165 V HA 0.647 4.767 4.120 0.000 0.000 0.308 165 V C -1.639 174.499 176.094 0.074 0.000 1.190 165 V CA -1.073 61.207 62.300 -0.033 0.000 1.037 165 V CB 1.845 33.520 31.823 -0.246 0.000 1.060 165 V HN 0.895 nan 8.190 nan 0.000 0.437 166 K N 2.025 122.483 120.400 0.097 0.000 2.482 166 K HA 0.831 5.152 4.320 0.000 0.000 0.251 166 K C -0.409 176.224 176.600 0.056 0.000 0.936 166 K CA -0.187 56.155 56.287 0.093 0.000 0.791 166 K CB 2.111 34.628 32.500 0.027 0.000 1.213 166 K HN 1.617 nan 8.250 nan 0.000 0.428 167 A N 5.227 128.013 122.820 -0.055 0.000 2.484 167 A HA 0.172 4.492 4.320 0.000 0.000 0.268 167 A C 0.790 178.178 177.584 -0.328 0.000 1.114 167 A CA -0.229 51.562 52.037 -0.410 0.000 0.780 167 A CB -0.261 18.482 19.000 -0.429 0.000 1.061 167 A HN 0.909 nan 8.150 nan 0.000 0.505 168 L N 1.777 122.765 121.223 -0.392 0.000 2.478 168 L HA 0.025 4.366 4.340 0.000 0.000 0.223 168 L C 0.869 177.600 176.870 -0.232 0.000 1.140 168 L CA 0.947 55.630 54.840 -0.261 0.000 0.842 168 L CB -0.711 41.189 42.059 -0.266 0.000 0.953 168 L HN 1.005 nan 8.230 nan 0.000 0.452 169 N N -2.306 116.220 118.700 -0.290 0.000 2.825 169 N HA 0.579 5.319 4.740 0.000 0.000 0.253 169 N C -0.481 174.907 175.510 -0.204 0.000 1.426 169 N CA -0.393 52.533 53.050 -0.206 0.000 0.851 169 N CB 1.136 39.519 38.487 -0.173 0.000 1.470 169 N HN -0.132 nan 8.380 nan 0.000 0.517 170 A N -0.002 122.743 122.820 -0.126 0.000 2.398 170 A HA 0.801 5.121 4.320 0.000 0.000 0.264 170 A C 0.947 178.481 177.584 -0.083 0.000 1.564 170 A CA 0.480 52.463 52.037 -0.090 0.000 0.828 170 A CB -1.256 17.716 19.000 -0.046 0.000 1.444 170 A HN 1.822 nan 8.150 nan 0.000 0.565 171 G N -1.728 107.048 108.800 -0.039 0.000 2.497 171 G HA2 0.286 4.247 3.960 0.000 0.000 0.686 171 G HA3 0.286 4.247 3.960 0.000 0.000 0.686 171 G C -0.627 174.275 174.900 0.003 0.000 1.288 171 G CA -0.141 44.944 45.100 -0.025 0.000 0.899 171 G HN 1.389 nan 8.290 nan 0.000 0.608 172 K N 0.483 120.883 120.400 0.001 0.000 2.206 172 K HA 0.702 5.022 4.320 0.000 0.000 0.264 172 K C 0.177 176.775 176.600 -0.003 0.000 0.967 172 K CA -1.123 55.180 56.287 0.027 0.000 0.844 172 K CB 2.236 34.761 32.500 0.040 0.000 1.099 172 K HN 0.756 nan 8.250 nan 0.000 0.441 173 I N 4.996 125.607 120.570 0.068 0.000 2.436 173 I HA 0.039 4.209 4.170 0.000 0.000 0.289 173 I C -0.523 175.606 176.117 0.019 0.000 1.083 173 I CA -0.026 61.315 61.300 0.068 0.000 1.372 173 I CB -0.173 37.906 38.000 0.132 0.000 1.408 173 I HN 0.822 nan 8.210 nan 0.000 0.516 174 C N 5.355 124.579 119.300 -0.127 0.000 2.651 174 C HA 0.639 5.099 4.460 0.000 0.000 0.416 174 C C 0.820 175.847 174.990 0.061 0.000 1.818 174 C CA -0.496 58.386 59.018 -0.227 0.000 1.790 174 C CB 1.392 28.680 27.740 -0.753 0.000 2.048 174 C HN 0.861 nan 8.230 nan 0.000 0.470 175 S N -1.706 114.087 115.700 0.154 0.000 2.681 175 S HA 0.489 4.959 4.470 0.000 0.000 0.299 175 S C -0.733 173.914 174.600 0.078 0.000 1.113 175 S CA -0.312 57.913 58.200 0.042 0.000 1.013 175 S CB -0.145 63.023 63.200 -0.052 0.000 1.076 175 S HN 0.898 nan 8.310 nan 0.000 0.534 176 H N 1.070 120.199 119.070 0.097 0.000 2.097 176 H HA -0.101 4.455 4.556 0.000 0.000 0.304 176 H C -0.533 174.844 175.328 0.082 0.000 0.833 176 H CA 0.587 56.689 56.048 0.090 0.000 1.006 176 H CB -0.841 28.973 29.762 0.086 0.000 1.562 176 H HN 0.367 nan 8.280 nan 0.000 0.290 177 K N 1.513 122.032 120.400 0.199 0.000 2.508 177 K HA 0.378 4.698 4.320 0.000 0.000 0.260 177 K C 0.409 177.090 176.600 0.135 0.000 0.949 177 K CA -0.441 55.933 56.287 0.144 0.000 0.834 177 K CB 2.166 34.733 32.500 0.112 0.000 1.365 177 K HN 0.391 nan 8.250 nan 0.000 0.437 178 G N 0.612 109.485 108.800 0.121 0.000 2.378 178 G HA2 0.346 4.306 3.960 0.000 0.000 0.255 178 G HA3 0.346 4.306 3.960 0.000 0.000 0.255 178 G C -0.313 174.655 174.900 0.114 0.000 1.270 178 G CA -0.339 44.824 45.100 0.104 0.000 0.876 178 G HN 0.176 nan 8.290 nan 0.000 0.521 179 V N 3.165 123.133 119.914 0.090 0.000 2.394 179 V HA 0.237 4.357 4.120 0.000 0.000 0.282 179 V C 0.117 176.248 176.094 0.062 0.000 1.031 179 V CA -0.886 61.481 62.300 0.112 0.000 0.881 179 V CB 1.235 33.127 31.823 0.115 0.000 0.982 179 V HN 0.742 nan 8.190 nan 0.000 0.451 180 N N 3.818 122.586 118.700 0.114 0.000 2.400 180 N HA 0.576 5.316 4.740 0.000 0.000 0.288 180 N C -0.836 174.737 175.510 0.104 0.000 1.024 180 N CA -0.577 52.517 53.050 0.073 0.000 0.894 180 N CB 1.660 40.190 38.487 0.072 0.000 1.173 180 N HN 0.604 nan 8.380 nan 0.000 0.487 181 L N 3.913 125.160 121.223 0.039 0.000 2.494 181 L HA 0.403 4.743 4.340 0.000 0.000 0.251 181 L C -2.257 174.648 176.870 0.059 0.000 1.119 181 L CA -1.748 53.125 54.840 0.056 0.000 1.026 181 L CB 0.463 42.537 42.059 0.025 0.000 1.370 181 L HN 0.278 nan 8.230 nan 0.000 0.426 182 P HA 0.108 nan 4.420 nan 0.000 0.264 182 P C 0.850 178.189 177.300 0.064 0.000 1.229 182 P CA 0.471 63.619 63.100 0.081 0.000 0.780 182 P CB 0.837 32.619 31.700 0.137 0.000 0.808 183 G N 1.885 110.710 108.800 0.041 0.000 2.171 183 G HA2 -0.171 3.789 3.960 0.000 0.000 0.238 183 G HA3 -0.171 3.789 3.960 0.000 0.000 0.238 183 G C -0.058 174.860 174.900 0.031 0.000 1.039 183 G CA -0.302 44.819 45.100 0.034 0.000 0.759 183 G HN 0.562 nan 8.290 nan 0.000 0.501 184 T N 0.154 114.727 114.554 0.031 0.000 2.949 184 T HA 0.400 4.750 4.350 0.000 0.000 0.300 184 T C -0.418 174.301 174.700 0.031 0.000 0.988 184 T CA -0.176 61.945 62.100 0.034 0.000 0.993 184 T CB 1.514 70.409 68.868 0.045 0.000 0.984 184 T HN 0.373 nan 8.240 nan 0.000 0.442 185 D N 3.789 124.209 120.400 0.034 0.000 2.356 185 D HA 0.196 4.836 4.640 0.000 0.000 0.272 185 D C 0.511 176.837 176.300 0.043 0.000 1.337 185 D CA -0.290 53.730 54.000 0.032 0.000 0.970 185 D CB 0.247 41.066 40.800 0.032 0.000 1.092 185 D HN 0.262 nan 8.370 nan 0.000 0.516 186 V N 2.254 122.176 119.914 0.013 0.000 2.583 186 V HA 0.256 4.376 4.120 0.000 0.000 0.287 186 V C 0.793 176.889 176.094 0.005 0.000 1.051 186 V CA -0.569 61.725 62.300 -0.010 0.000 1.010 186 V CB 1.469 33.187 31.823 -0.176 0.000 0.988 186 V HN 0.587 nan 8.190 nan 0.000 0.478 187 D N 2.032 122.471 120.400 0.065 0.000 2.363 187 D HA 0.153 4.794 4.640 0.000 0.000 0.214 187 D C 0.416 176.736 176.300 0.033 0.000 1.093 187 D CA -0.289 53.748 54.000 0.062 0.000 0.837 187 D CB -0.028 40.832 40.800 0.100 0.000 0.948 187 D HN 0.480 nan 8.370 nan 0.000 0.507 188 L N 1.667 122.856 121.223 -0.057 0.000 2.490 188 L HA 0.185 4.525 4.340 0.000 0.000 0.274 188 L C -1.809 175.039 176.870 -0.036 0.000 1.201 188 L CA -1.429 53.358 54.840 -0.089 0.000 0.869 188 L CB 0.422 42.313 42.059 -0.280 0.000 1.123 188 L HN -0.005 nan 8.230 nan 0.000 0.484 189 P HA 0.029 nan 4.420 nan 0.000 0.271 189 P C 0.059 177.370 177.300 0.018 0.000 1.220 189 P CA -0.239 62.869 63.100 0.014 0.000 0.768 189 P CB 1.206 32.921 31.700 0.024 0.000 0.848 190 A N 4.726 127.566 122.820 0.034 0.000 1.986 190 A HA -0.109 4.211 4.320 0.000 0.000 0.220 190 A C 1.130 178.751 177.584 0.060 0.000 1.171 190 A CA 1.284 53.359 52.037 0.062 0.000 0.640 190 A CB -0.631 18.405 19.000 0.059 0.000 0.811 190 A HN 0.573 nan 8.150 nan 0.000 0.451 191 L N -0.296 120.952 121.223 0.043 0.000 2.346 191 L HA 0.441 4.781 4.340 0.000 0.000 0.274 191 L C -0.324 176.568 176.870 0.038 0.000 1.007 191 L CA -0.551 54.314 54.840 0.041 0.000 0.818 191 L CB 2.188 44.267 42.059 0.033 0.000 1.284 191 L HN 0.126 nan 8.230 nan 0.000 0.424 192 S N 0.588 116.314 115.700 0.043 0.000 2.766 192 S HA 0.270 4.740 4.470 0.000 0.000 0.307 192 S C 0.596 175.225 174.600 0.047 0.000 1.121 192 S CA -0.734 57.492 58.200 0.042 0.000 0.980 192 S CB 1.765 64.990 63.200 0.042 0.000 1.159 192 S HN 0.605 nan 8.310 nan 0.000 0.546 193 E N 1.280 121.508 120.200 0.047 0.000 2.118 193 E HA -0.146 4.204 4.350 0.000 0.000 0.195 193 E C 1.808 178.445 176.600 0.062 0.000 0.992 193 E CA 1.056 57.485 56.400 0.048 0.000 0.804 193 E CB -0.013 29.714 29.700 0.044 0.000 0.741 193 E HN 0.469 nan 8.360 nan 0.000 0.458 194 K N 0.863 121.307 120.400 0.072 0.000 2.031 194 K HA -0.172 4.149 4.320 0.000 0.000 0.205 194 K C 1.312 177.986 176.600 0.124 0.000 1.049 194 K CA 1.435 57.784 56.287 0.104 0.000 0.939 194 K CB -0.039 32.520 32.500 0.098 0.000 0.717 194 K HN 0.071 nan 8.250 nan 0.000 0.438 195 D N 1.233 121.690 120.400 0.095 0.000 2.158 195 D HA -0.174 4.466 4.640 0.000 0.000 0.197 195 D C 1.751 178.095 176.300 0.072 0.000 0.995 195 D CA 1.276 55.327 54.000 0.085 0.000 0.846 195 D CB 0.053 40.888 40.800 0.060 0.000 0.941 195 D HN 0.311 nan 8.370 nan 0.000 0.456 196 K N 0.650 121.089 120.400 0.065 0.000 2.152 196 K HA -0.147 4.173 4.320 0.000 0.000 0.206 196 K C 2.095 178.738 176.600 0.071 0.000 1.048 196 K CA 0.971 57.289 56.287 0.053 0.000 0.933 196 K CB 0.032 32.558 32.500 0.044 0.000 0.721 196 K HN 0.211 nan 8.250 nan 0.000 0.447 197 E N 0.598 120.859 120.200 0.103 0.000 2.076 197 E HA -0.120 4.230 4.350 0.000 0.000 0.190 197 E C 1.558 178.297 176.600 0.232 0.000 0.979 197 E CA 0.953 57.430 56.400 0.130 0.000 0.807 197 E CB 0.090 29.861 29.700 0.119 0.000 0.761 197 E HN 0.296 nan 8.360 nan 0.000 0.454 198 D N 1.045 121.616 120.400 0.285 0.000 2.117 198 D HA -0.163 4.477 4.640 0.000 0.000 0.197 198 D C 2.145 178.541 176.300 0.161 0.000 0.987 198 D CA 0.914 55.131 54.000 0.362 0.000 0.829 198 D CB -0.056 40.886 40.800 0.238 0.000 0.961 198 D HN 0.182 nan 8.370 nan 0.000 0.460 199 L N 0.619 121.867 121.223 0.041 0.000 1.976 199 L HA -0.144 4.196 4.340 0.000 0.000 0.209 199 L C 2.793 179.675 176.870 0.020 0.000 1.071 199 L CA 1.105 55.928 54.840 -0.027 0.000 0.746 199 L CB -0.484 41.561 42.059 -0.024 0.000 0.890 199 L HN -0.100 nan 8.230 nan 0.000 0.432 200 R N -0.587 119.948 120.500 0.057 0.000 2.154 200 R HA -0.245 4.095 4.340 0.000 0.000 0.248 200 R C 2.275 178.623 176.300 0.080 0.000 1.155 200 R CA 2.010 58.141 56.100 0.050 0.000 0.979 200 R CB -0.411 29.922 30.300 0.055 0.000 0.869 200 R HN 0.305 nan 8.270 nan 0.000 0.452 201 F N -0.017 119.936 119.950 0.006 0.000 2.163 201 F HA 0.022 4.550 4.527 0.000 0.000 0.297 201 F C 1.978 177.794 175.800 0.026 0.000 1.094 201 F CA 1.542 59.566 58.000 0.040 0.000 1.290 201 F CB -0.597 38.512 39.000 0.182 0.000 1.017 201 F HN -0.062 nan 8.300 nan 0.000 0.483 202 G N 0.589 109.308 108.800 -0.135 0.000 2.414 202 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 202 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 202 G C 1.694 176.432 174.900 -0.270 0.000 1.188 202 G CA 1.235 46.144 45.100 -0.318 0.000 0.783 202 G HN 0.330 nan 8.290 nan 0.000 0.537 203 V N 1.326 121.143 119.914 -0.163 0.000 2.231 203 V HA -0.295 3.825 4.120 0.000 0.000 0.250 203 V C 2.661 178.668 176.094 -0.146 0.000 1.058 203 V CA 2.603 64.826 62.300 -0.128 0.000 1.022 203 V CB -0.671 31.108 31.823 -0.073 0.000 0.640 203 V HN 0.483 nan 8.190 nan 0.000 0.445 204 K N 0.312 120.627 120.400 -0.142 0.000 2.059 204 K HA -0.243 4.077 4.320 0.000 0.000 0.212 204 K C 1.731 178.218 176.600 -0.189 0.000 1.050 204 K CA 2.126 58.332 56.287 -0.136 0.000 0.927 204 K CB -0.299 32.134 32.500 -0.113 0.000 0.714 204 K HN 0.477 nan 8.250 nan 0.000 0.447 205 N N 0.230 118.740 118.700 -0.315 0.000 2.501 205 N HA -0.020 4.720 4.740 0.000 0.000 0.195 205 N C 0.206 175.562 175.510 -0.256 0.000 1.213 205 N CA 1.053 53.906 53.050 -0.328 0.000 0.864 205 N CB 0.386 38.532 38.487 -0.567 0.000 0.999 205 N HN 0.507 nan 8.380 nan 0.000 0.454 206 G N 1.298 109.959 108.800 -0.231 0.000 2.323 206 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 206 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 206 G C 0.266 174.938 174.900 -0.380 0.000 1.040 206 G CA 0.611 45.562 45.100 -0.248 0.000 0.942 206 G HN 0.293 nan 8.290 nan 0.000 0.506 207 V N -3.119 116.599 119.914 -0.328 0.000 2.583 207 V HA 0.629 4.749 4.120 0.000 0.000 0.287 207 V C 1.358 177.274 176.094 -0.297 0.000 1.051 207 V CA 0.141 62.246 62.300 -0.325 0.000 1.010 207 V CB 0.878 32.564 31.823 -0.230 0.000 0.988 207 V HN 0.355 nan 8.190 nan 0.000 0.478 208 H N 3.132 122.197 119.070 -0.009 0.000 2.470 208 H HA 0.264 4.820 4.556 0.000 0.000 0.289 208 H C 0.727 176.081 175.328 0.044 0.000 1.033 208 H CA 1.488 57.576 56.048 0.066 0.000 1.331 208 H CB -0.141 29.713 29.762 0.153 0.000 1.414 208 H HN 0.634 nan 8.280 nan 0.000 0.545 209 M N -0.730 118.932 119.600 0.104 0.000 2.660 209 M HA 0.545 5.025 4.480 0.000 0.000 0.276 209 M C -1.133 175.147 176.300 -0.034 0.000 1.044 209 M CA -0.935 54.414 55.300 0.082 0.000 0.901 209 M CB 2.534 35.275 32.600 0.235 0.000 1.648 209 M HN -0.205 nan 8.290 nan 0.000 0.520 210 V N 0.748 120.684 119.914 0.037 0.000 2.915 210 V HA 0.266 4.386 4.120 0.000 0.000 0.273 210 V C -2.019 174.265 176.094 0.317 0.000 1.538 210 V CA -0.743 61.539 62.300 -0.029 0.000 0.946 210 V CB 2.124 33.928 31.823 -0.031 0.000 1.183 210 V HN 0.562 nan 8.190 nan 0.000 0.446 211 F N 3.201 123.109 119.950 -0.071 0.000 2.366 211 F HA 0.648 5.175 4.527 0.000 0.000 0.357 211 F C 0.828 176.585 175.800 -0.072 0.000 1.107 211 F CA -1.458 56.505 58.000 -0.062 0.000 1.208 211 F CB 1.137 40.101 39.000 -0.060 0.000 1.464 211 F HN 0.593 nan 8.300 nan 0.000 0.501 212 A N 1.817 124.704 122.820 0.112 0.000 2.505 212 A HA 0.313 4.633 4.320 0.000 0.000 0.271 212 A C 0.863 178.450 177.584 0.005 0.000 1.112 212 A CA 0.280 52.344 52.037 0.044 0.000 0.781 212 A CB -0.271 18.750 19.000 0.036 0.000 1.059 212 A HN 0.512 nan 8.150 nan 0.000 0.508 213 S N 1.428 117.107 115.700 -0.035 0.000 2.593 213 S HA 0.416 4.886 4.470 0.000 0.000 0.269 213 S C 0.106 174.647 174.600 -0.098 0.000 1.334 213 S CA -0.069 58.004 58.200 -0.213 0.000 1.015 213 S CB -0.222 62.779 63.200 -0.332 0.000 0.912 213 S HN 0.817 nan 8.310 nan 0.000 0.541 214 F N -0.328 119.627 119.950 0.008 0.000 3.004 214 F HA -0.166 4.361 4.527 0.000 0.000 0.264 214 F C 0.253 176.053 175.800 -0.000 0.000 0.979 214 F CA -0.193 57.805 58.000 -0.005 0.000 0.896 214 F CB -1.720 37.266 39.000 -0.023 0.000 0.813 214 F HN 0.317 nan 8.300 nan 0.000 0.804 215 I N 0.849 121.482 120.570 0.105 0.000 2.496 215 I HA 0.081 4.251 4.170 0.000 0.000 0.285 215 I C 1.476 177.646 176.117 0.088 0.000 1.080 215 I CA 0.285 61.635 61.300 0.084 0.000 1.404 215 I CB 1.309 39.343 38.000 0.056 0.000 1.403 215 I HN 0.394 nan 8.210 nan 0.000 0.539 216 R N 2.773 123.316 120.500 0.073 0.000 2.225 216 R HA 0.134 4.475 4.340 0.000 0.000 0.194 216 R C 0.111 176.441 176.300 0.051 0.000 0.949 216 R CA 0.471 56.608 56.100 0.063 0.000 1.088 216 R CB 0.528 30.858 30.300 0.051 0.000 1.106 216 R HN 0.799 nan 8.270 nan 0.000 0.566 217 T N -3.704 110.873 114.554 0.039 0.000 2.841 217 T HA 0.535 4.885 4.350 0.000 0.000 0.296 217 T C 0.815 175.523 174.700 0.013 0.000 1.166 217 T CA -0.381 61.735 62.100 0.026 0.000 1.007 217 T CB 1.795 70.676 68.868 0.020 0.000 1.253 217 T HN -0.038 nan 8.240 nan 0.000 0.511 218 A N 1.157 123.977 122.820 -0.001 0.000 1.892 218 A HA -0.167 4.153 4.320 0.000 0.000 0.218 218 A C 2.074 179.655 177.584 -0.006 0.000 1.188 218 A CA 2.400 54.429 52.037 -0.014 0.000 0.631 218 A CB -1.548 17.438 19.000 -0.024 0.000 0.822 218 A HN 0.857 nan 8.150 nan 0.000 0.447 219 N N 0.500 119.200 118.700 0.000 0.000 2.037 219 N HA -0.175 4.566 4.740 0.000 0.000 0.196 219 N C 1.205 176.719 175.510 0.007 0.000 1.034 219 N CA 1.798 54.850 53.050 0.003 0.000 0.861 219 N CB -0.410 38.081 38.487 0.007 0.000 1.039 219 N HN 0.498 nan 8.380 nan 0.000 0.427 220 D N -0.343 120.064 120.400 0.013 0.000 2.191 220 D HA -0.144 4.496 4.640 0.000 0.000 0.195 220 D C 1.921 178.229 176.300 0.014 0.000 1.003 220 D CA 0.801 54.813 54.000 0.019 0.000 0.867 220 D CB -0.556 40.261 40.800 0.028 0.000 0.926 220 D HN 0.116 nan 8.370 nan 0.000 0.450 221 V N 0.376 120.294 119.914 0.007 0.000 2.283 221 V HA -0.186 3.934 4.120 0.000 0.000 0.243 221 V C 2.460 178.552 176.094 -0.003 0.000 1.039 221 V CA 0.909 63.209 62.300 -0.000 0.000 1.016 221 V CB -0.429 31.387 31.823 -0.011 0.000 0.650 221 V HN 0.103 nan 8.190 nan 0.000 0.449 222 L N 0.030 121.249 121.223 -0.006 0.000 2.043 222 L HA -0.212 4.129 4.340 0.000 0.000 0.212 222 L C 2.595 179.465 176.870 -0.001 0.000 1.075 222 L CA 2.329 57.166 54.840 -0.006 0.000 0.752 222 L CB -1.315 40.741 42.059 -0.006 0.000 0.891 222 L HN 0.330 nan 8.230 nan 0.000 0.432 223 T N -0.663 113.893 114.554 0.003 0.000 2.708 223 T HA -0.163 4.187 4.350 0.000 0.000 0.266 223 T C 1.862 176.566 174.700 0.006 0.000 1.037 223 T CA 1.617 63.721 62.100 0.007 0.000 1.146 223 T CB -0.259 68.616 68.868 0.012 0.000 0.865 223 T HN 0.430 nan 8.240 nan 0.000 0.435 224 I N 0.915 121.489 120.570 0.006 0.000 3.001 224 I HA 0.010 4.180 4.170 0.000 0.000 0.268 224 I C 2.314 178.430 176.117 -0.002 0.000 1.267 224 I CA 1.007 62.309 61.300 0.004 0.000 1.472 224 I CB -0.114 37.890 38.000 0.007 0.000 1.089 224 I HN 0.075 nan 8.210 nan 0.000 0.468 225 R N 1.782 122.279 120.500 -0.004 0.000 2.075 225 R HA -0.146 4.194 4.340 0.000 0.000 0.226 225 R C 2.171 178.467 176.300 -0.006 0.000 1.114 225 R CA 1.851 57.946 56.100 -0.008 0.000 0.972 225 R CB -0.358 29.936 30.300 -0.010 0.000 0.869 225 R HN 0.645 nan 8.270 nan 0.000 0.437 226 E N -0.152 120.046 120.200 -0.003 0.000 2.170 226 E HA -0.059 4.291 4.350 0.000 0.000 0.191 226 E C 1.819 178.419 176.600 0.001 0.000 0.981 226 E CA 0.936 57.336 56.400 -0.001 0.000 0.830 226 E CB -0.162 29.539 29.700 0.001 0.000 0.775 226 E HN 0.141 nan 8.360 nan 0.000 0.470 227 V N 1.696 121.611 119.914 0.002 0.000 2.407 227 V HA -0.224 3.896 4.120 0.000 0.000 0.248 227 V C 2.377 178.471 176.094 0.000 0.000 1.055 227 V CA 1.132 63.435 62.300 0.005 0.000 1.049 227 V CB -0.398 31.430 31.823 0.009 0.000 0.662 227 V HN 0.361 nan 8.190 nan 0.000 0.455 228 L N -0.249 120.971 121.223 -0.006 0.000 2.042 228 L HA 0.064 4.405 4.340 0.000 0.000 0.210 228 L C 1.326 178.190 176.870 -0.010 0.000 1.076 228 L CA 2.251 57.083 54.840 -0.013 0.000 0.749 228 L CB -1.653 40.396 42.059 -0.017 0.000 0.893 228 L HN 0.626 nan 8.230 nan 0.000 0.432 229 G N -0.870 107.926 108.800 -0.006 0.000 2.757 229 G HA2 -0.260 3.700 3.960 0.000 0.000 0.638 229 G HA3 -0.260 3.700 3.960 0.000 0.000 0.638 229 G C 0.558 175.455 174.900 -0.005 0.000 1.344 229 G CA 0.112 45.209 45.100 -0.004 0.000 0.855 229 G HN 0.299 nan 8.290 nan 0.000 0.537 230 E N -0.157 120.041 120.200 -0.002 0.000 2.085 230 E HA -0.128 4.222 4.350 0.000 0.000 0.194 230 E C 2.454 179.054 176.600 0.000 0.000 0.994 230 E CA 2.002 58.402 56.400 -0.000 0.000 0.801 230 E CB -0.114 29.587 29.700 0.001 0.000 0.743 230 E HN 0.489 nan 8.360 nan 0.000 0.453 231 Q N -0.409 119.389 119.800 -0.004 0.000 2.364 231 Q HA 0.043 4.383 4.340 0.000 0.000 0.207 231 Q C 1.549 177.544 176.000 -0.009 0.000 0.970 231 Q CA 1.291 57.090 55.803 -0.007 0.000 0.888 231 Q CB 0.084 28.814 28.738 -0.014 0.000 0.951 231 Q HN 0.339 nan 8.270 nan 0.000 0.469 232 G N -0.806 107.988 108.800 -0.010 0.000 3.690 232 G HA2 0.029 3.989 3.960 0.000 0.000 0.283 232 G HA3 0.029 3.989 3.960 0.000 0.000 0.283 232 G C 0.977 175.872 174.900 -0.008 0.000 1.057 232 G CA -0.336 44.756 45.100 -0.014 0.000 0.821 232 G HN -0.065 nan 8.290 nan 0.000 0.526 233 K N 1.868 122.268 120.400 0.000 0.000 2.097 233 K HA -0.070 4.250 4.320 0.000 0.000 0.205 233 K C 1.855 178.454 176.600 -0.001 0.000 1.050 233 K CA 1.347 57.634 56.287 -0.001 0.000 0.938 233 K CB -0.008 32.496 32.500 0.007 0.000 0.718 233 K HN 0.494 nan 8.250 nan 0.000 0.442 234 D N 0.438 120.853 120.400 0.025 0.000 2.363 234 D HA -0.063 4.577 4.640 0.000 0.000 0.226 234 D C 0.848 177.164 176.300 0.028 0.000 1.020 234 D CA -0.037 53.997 54.000 0.057 0.000 0.892 234 D CB -0.611 40.268 40.800 0.133 0.000 0.900 234 D HN -0.006 nan 8.370 nan 0.000 0.531 235 V N -2.619 117.291 119.914 -0.006 0.000 2.612 235 V HA 0.473 4.593 4.120 0.000 0.000 0.301 235 V C -0.107 175.943 176.094 -0.072 0.000 1.046 235 V CA -1.192 61.099 62.300 -0.015 0.000 0.946 235 V CB 1.890 33.709 31.823 -0.006 0.000 1.003 235 V HN -0.239 nan 8.190 nan 0.000 0.459 236 K N 4.369 124.722 120.400 -0.079 0.000 2.205 236 K HA 0.552 4.872 4.320 0.000 0.000 0.279 236 K C -0.595 176.010 176.600 0.007 0.000 1.027 236 K CA -0.257 55.986 56.287 -0.072 0.000 0.932 236 K CB 1.846 34.285 32.500 -0.101 0.000 1.032 236 K HN 0.763 nan 8.250 nan 0.000 0.466 237 I N 4.511 125.080 120.570 -0.001 0.000 2.306 237 I HA 0.123 4.293 4.170 0.000 0.000 0.288 237 I C -0.167 175.966 176.117 0.027 0.000 1.036 237 I CA -0.635 60.678 61.300 0.023 0.000 1.221 237 I CB 0.609 38.610 38.000 0.001 0.000 1.385 237 I HN 0.212 nan 8.210 nan 0.000 0.472 238 I N 8.046 128.657 120.570 0.069 0.000 2.313 238 I HA 0.159 4.329 4.170 0.000 0.000 0.286 238 I C 0.433 176.537 176.117 -0.021 0.000 1.091 238 I CA -0.616 60.674 61.300 -0.016 0.000 1.216 238 I CB 0.423 38.324 38.000 -0.164 0.000 1.434 238 I HN 0.128 nan 8.210 nan 0.000 0.487 239 V N 6.693 126.602 119.914 -0.008 0.000 2.720 239 V HA -0.092 4.028 4.120 0.000 0.000 0.307 239 V C 0.878 176.962 176.094 -0.017 0.000 1.071 239 V CA 0.118 62.423 62.300 0.009 0.000 1.199 239 V CB -0.188 31.657 31.823 0.037 0.000 0.900 239 V HN 0.584 nan 8.190 nan 0.000 0.494 240 K N 4.944 125.329 120.400 -0.025 0.000 2.367 240 K HA 0.486 4.806 4.320 0.000 0.000 0.263 240 K C -0.966 175.600 176.600 -0.057 0.000 1.000 240 K CA -0.650 55.593 56.287 -0.075 0.000 0.891 240 K CB 1.283 33.709 32.500 -0.123 0.000 1.117 240 K HN 0.407 nan 8.250 nan 0.000 0.443 241 I N 4.481 125.020 120.570 -0.050 0.000 2.291 241 I HA 0.059 4.229 4.170 0.000 0.000 0.292 241 I C 0.732 176.812 176.117 -0.061 0.000 1.064 241 I CA 0.112 61.392 61.300 -0.034 0.000 1.269 241 I CB 0.370 38.331 38.000 -0.064 0.000 1.418 241 I HN 0.757 nan 8.210 nan 0.000 0.485 242 E N 4.913 125.097 120.200 -0.026 0.000 2.846 242 E HA 0.177 4.527 4.350 0.000 0.000 0.211 242 E C -0.280 176.372 176.600 0.086 0.000 0.975 242 E CA -0.475 55.922 56.400 -0.005 0.000 1.211 242 E CB 0.517 30.162 29.700 -0.092 0.000 1.052 242 E HN 0.634 nan 8.360 nan 0.000 0.487 243 N N 0.264 119.008 118.700 0.074 0.000 2.934 243 N HA 0.008 4.748 4.740 0.000 0.000 0.253 243 N C 0.348 175.882 175.510 0.040 0.000 1.466 243 N CA -0.620 52.474 53.050 0.074 0.000 0.858 243 N CB 1.606 40.160 38.487 0.112 0.000 1.459 243 N HN -0.100 nan 8.380 nan 0.000 0.532 244 Q N 0.065 119.884 119.800 0.033 0.000 2.119 244 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 244 Q C 1.805 177.826 176.000 0.035 0.000 0.972 244 Q CA 1.871 57.688 55.803 0.024 0.000 0.847 244 Q CB -0.103 28.648 28.738 0.021 0.000 0.903 244 Q HN 0.717 nan 8.270 nan 0.000 0.433 245 Q N -1.340 118.485 119.800 0.041 0.000 2.181 245 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 245 Q C 1.590 177.625 176.000 0.059 0.000 0.980 245 Q CA 1.588 57.419 55.803 0.045 0.000 0.862 245 Q CB -0.410 28.354 28.738 0.043 0.000 0.905 245 Q HN 0.525 nan 8.270 nan 0.000 0.429 246 G N -1.092 107.748 108.800 0.067 0.000 2.623 246 G HA2 -0.076 3.885 3.960 0.000 0.000 0.214 246 G HA3 -0.076 3.885 3.960 0.000 0.000 0.214 246 G C 1.164 176.128 174.900 0.107 0.000 1.138 246 G CA 0.545 45.698 45.100 0.089 0.000 0.794 246 G HN 0.313 nan 8.290 nan 0.000 0.535 247 V N 0.660 120.611 119.914 0.062 0.000 2.581 247 V HA 0.095 4.215 4.120 0.000 0.000 0.240 247 V C 1.415 177.555 176.094 0.077 0.000 1.054 247 V CA 0.602 62.928 62.300 0.043 0.000 1.076 247 V CB -0.085 31.725 31.823 -0.022 0.000 0.748 247 V HN 0.204 nan 8.190 nan 0.000 0.474 248 N N 2.347 121.080 118.700 0.054 0.000 2.585 248 N HA 0.015 4.755 4.740 0.000 0.000 0.213 248 N C 0.409 175.956 175.510 0.062 0.000 1.385 248 N CA 0.527 53.607 53.050 0.050 0.000 0.871 248 N CB -0.345 38.163 38.487 0.034 0.000 1.154 248 N HN 0.506 nan 8.380 nan 0.000 0.474 249 N N -1.821 116.936 118.700 0.095 0.000 1.848 249 N HA -0.026 4.714 4.740 0.000 0.000 0.236 249 N C 0.760 176.337 175.510 0.112 0.000 1.427 249 N CA -0.274 52.825 53.050 0.082 0.000 0.732 249 N CB -0.292 38.231 38.487 0.059 0.000 1.067 249 N HN 0.035 nan 8.380 nan 0.000 0.540 250 F N 2.989 122.934 119.950 -0.007 0.000 2.079 250 F HA -0.313 4.214 4.527 0.000 0.000 0.296 250 F C 1.746 177.538 175.800 -0.014 0.000 1.084 250 F CA 2.133 60.125 58.000 -0.013 0.000 1.236 250 F CB -0.081 38.909 39.000 -0.016 0.000 0.984 250 F HN -0.032 nan 8.300 nan 0.000 0.488 251 D N -0.077 120.297 120.400 -0.042 0.000 2.104 251 D HA -0.213 4.427 4.640 0.000 0.000 0.194 251 D C 2.182 178.375 176.300 -0.179 0.000 0.994 251 D CA 1.750 55.657 54.000 -0.154 0.000 0.830 251 D CB -0.452 40.337 40.800 -0.019 0.000 0.959 251 D HN 0.389 nan 8.370 nan 0.000 0.452 252 E N 0.305 120.443 120.200 -0.102 0.000 2.208 252 E HA -0.018 4.332 4.350 0.000 0.000 0.193 252 E C 2.115 178.645 176.600 -0.117 0.000 0.988 252 E CA 0.324 56.672 56.400 -0.088 0.000 0.828 252 E CB -0.197 29.477 29.700 -0.043 0.000 0.763 252 E HN 0.328 nan 8.360 nan 0.000 0.478 253 I N -0.029 120.451 120.570 -0.150 0.000 2.333 253 I HA -0.172 3.998 4.170 0.000 0.000 0.246 253 I C 2.379 178.349 176.117 -0.244 0.000 1.106 253 I CA 0.467 61.678 61.300 -0.149 0.000 1.411 253 I CB -0.187 37.761 38.000 -0.087 0.000 1.082 253 I HN 0.165 nan 8.210 nan 0.000 0.420 254 L N 1.014 121.953 121.223 -0.472 0.000 2.081 254 L HA -0.266 4.075 4.340 0.000 0.000 0.212 254 L C 2.647 179.356 176.870 -0.267 0.000 1.080 254 L CA 1.553 56.081 54.840 -0.521 0.000 0.754 254 L CB -0.354 41.227 42.059 -0.797 0.000 0.893 254 L HN 0.254 nan 8.230 nan 0.000 0.433 255 K N -0.165 120.108 120.400 -0.211 0.000 1.981 255 K HA -0.245 4.075 4.320 0.000 0.000 0.228 255 K C 1.847 178.385 176.600 -0.102 0.000 1.050 255 K CA 2.272 58.480 56.287 -0.131 0.000 1.001 255 K CB -1.230 31.209 32.500 -0.101 0.000 0.738 255 K HN 0.452 nan 8.250 nan 0.000 0.447 256 V N -0.684 119.177 119.914 -0.088 0.000 2.759 256 V HA -0.072 4.048 4.120 0.000 0.000 0.256 256 V C 1.590 177.647 176.094 -0.061 0.000 1.080 256 V CA 1.297 63.558 62.300 -0.064 0.000 1.101 256 V CB -0.789 31.004 31.823 -0.050 0.000 0.698 256 V HN 0.297 nan 8.190 nan 0.000 0.477 257 T N 0.085 114.594 114.554 -0.075 0.000 2.788 257 T HA 0.162 4.512 4.350 0.000 0.000 0.287 257 T C 0.680 175.349 174.700 -0.053 0.000 1.007 257 T CA 0.488 62.553 62.100 -0.058 0.000 1.005 257 T CB 1.132 69.965 68.868 -0.058 0.000 1.012 257 T HN 0.446 nan 8.240 nan 0.000 0.530 258 D N 0.585 120.962 120.400 -0.037 0.000 2.259 258 D HA 0.277 4.917 4.640 0.000 0.000 0.216 258 D C 0.941 177.236 176.300 -0.007 0.000 0.961 258 D CA 0.846 54.829 54.000 -0.028 0.000 0.878 258 D CB -0.109 40.670 40.800 -0.036 0.000 1.009 258 D HN 0.671 nan 8.370 nan 0.000 0.490 259 G N -0.953 107.841 108.800 -0.011 0.000 2.975 259 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 259 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 259 G C -1.714 173.183 174.900 -0.005 0.000 1.334 259 G CA -0.418 44.680 45.100 -0.004 0.000 0.843 259 G HN 0.158 nan 8.290 nan 0.000 0.548 260 V N -0.323 119.586 119.914 -0.009 0.000 2.950 260 V HA 0.754 4.875 4.120 0.000 0.000 0.295 260 V C -1.586 174.473 176.094 -0.059 0.000 1.297 260 V CA -0.789 61.527 62.300 0.027 0.000 0.962 260 V CB 1.842 33.791 31.823 0.211 0.000 1.081 260 V HN 1.037 nan 8.190 nan 0.000 0.432 261 M N 6.530 126.068 119.600 -0.103 0.000 2.326 261 M HA 0.594 5.074 4.480 0.000 0.000 0.306 261 M C -1.353 174.871 176.300 -0.126 0.000 1.054 261 M CA -0.696 54.507 55.300 -0.163 0.000 0.922 261 M CB 2.022 34.451 32.600 -0.286 0.000 1.632 261 M HN 0.599 nan 8.290 nan 0.000 0.436 262 V N 4.745 124.586 119.914 -0.123 0.000 2.302 262 V HA 0.194 4.314 4.120 0.000 0.000 0.244 262 V C 0.940 176.970 176.094 -0.106 0.000 1.160 262 V CA -0.363 61.865 62.300 -0.120 0.000 1.127 262 V CB -0.686 31.067 31.823 -0.116 0.000 1.253 262 V HN 0.859 nan 8.190 nan 0.000 0.496 263 A N 4.830 127.583 122.820 -0.111 0.000 2.993 263 A HA 0.174 4.494 4.320 0.000 0.000 0.281 263 A C 1.723 179.255 177.584 -0.086 0.000 1.847 263 A CA -0.077 51.894 52.037 -0.110 0.000 1.470 263 A CB -0.586 18.320 19.000 -0.157 0.000 1.028 263 A HN 0.850 nan 8.150 nan 0.000 0.604 264 R N 1.476 121.935 120.500 -0.068 0.000 2.112 264 R HA -0.193 4.147 4.340 0.000 0.000 0.242 264 R C 2.409 178.685 176.300 -0.039 0.000 1.137 264 R CA 1.965 58.033 56.100 -0.052 0.000 0.944 264 R CB -0.578 29.697 30.300 -0.041 0.000 0.857 264 R HN 0.764 nan 8.270 nan 0.000 0.435 265 G N 1.150 109.933 108.800 -0.029 0.000 2.896 265 G HA2 -0.407 3.553 3.960 0.000 0.000 0.225 265 G HA3 -0.407 3.553 3.960 0.000 0.000 0.225 265 G C 0.719 175.619 174.900 -0.001 0.000 1.265 265 G CA 1.940 47.034 45.100 -0.010 0.000 0.778 265 G HN 0.355 nan 8.290 nan 0.000 0.714 266 D N 0.036 120.448 120.400 0.019 0.000 2.123 266 D HA -0.081 4.560 4.640 0.000 0.000 0.196 266 D C 2.345 178.664 176.300 0.032 0.000 0.992 266 D CA 0.891 54.937 54.000 0.077 0.000 0.833 266 D CB -0.376 40.568 40.800 0.240 0.000 0.954 266 D HN 0.176 nan 8.370 nan 0.000 0.455 267 L N 0.792 122.018 121.223 0.005 0.000 2.064 267 L HA -0.157 4.183 4.340 0.000 0.000 0.216 267 L C 2.191 179.040 176.870 -0.035 0.000 1.077 267 L CA 2.176 57.007 54.840 -0.016 0.000 0.766 267 L CB -0.953 41.080 42.059 -0.043 0.000 0.890 267 L HN 0.165 nan 8.230 nan 0.000 0.435 268 G N -1.205 107.570 108.800 -0.042 0.000 2.484 268 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 268 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 268 G C 1.378 176.223 174.900 -0.091 0.000 1.130 268 G CA 0.775 45.842 45.100 -0.056 0.000 0.784 268 G HN 0.381 nan 8.290 nan 0.000 0.543 269 I N 0.264 120.776 120.570 -0.097 0.000 2.628 269 I HA 0.096 4.266 4.170 0.000 0.000 0.255 269 I C 2.432 178.427 176.117 -0.204 0.000 1.119 269 I CA 0.498 61.682 61.300 -0.192 0.000 1.448 269 I CB -0.972 36.947 38.000 -0.134 0.000 1.133 269 I HN 0.067 nan 8.210 nan 0.000 0.438 270 E N 1.683 121.834 120.200 -0.083 0.000 2.021 270 E HA -0.123 4.227 4.350 0.000 0.000 0.200 270 E C 1.053 177.623 176.600 -0.051 0.000 1.015 270 E CA 1.227 57.603 56.400 -0.040 0.000 0.824 270 E CB -0.240 29.470 29.700 0.017 0.000 0.762 270 E HN 0.579 nan 8.360 nan 0.000 0.454 271 I N -2.900 117.642 120.570 -0.046 0.000 2.947 271 I HA 0.475 4.645 4.170 0.000 0.000 0.314 271 I C -2.251 173.835 176.117 -0.051 0.000 1.028 271 I CA -2.817 58.462 61.300 -0.036 0.000 1.077 271 I CB 1.549 39.534 38.000 -0.025 0.000 1.274 271 I HN -0.206 nan 8.210 nan 0.000 0.485 272 P HA -0.010 nan 4.420 nan 0.000 0.264 272 P C 0.180 177.457 177.300 -0.039 0.000 1.179 272 P CA 0.358 63.439 63.100 -0.031 0.000 0.763 272 P CB 0.767 32.459 31.700 -0.014 0.000 0.806 273 A N 7.106 129.901 122.820 -0.041 0.000 1.858 273 A HA -0.121 4.199 4.320 0.000 0.000 0.216 273 A C -0.291 177.275 177.584 -0.030 0.000 1.190 273 A CA 1.698 53.712 52.037 -0.038 0.000 0.617 273 A CB -2.416 16.564 19.000 -0.034 0.000 0.827 273 A HN 0.507 nan 8.150 nan 0.000 0.443 274 P HA -0.173 nan 4.420 nan 0.000 0.216 274 P C 0.979 178.265 177.300 -0.024 0.000 1.150 274 P CA 1.334 64.422 63.100 -0.020 0.000 0.837 274 P CB -0.257 31.435 31.700 -0.015 0.000 0.786 275 E N -0.054 120.130 120.200 -0.026 0.000 2.130 275 E HA -0.129 4.221 4.350 0.000 0.000 0.196 275 E C 2.140 178.718 176.600 -0.038 0.000 0.998 275 E CA 1.111 57.494 56.400 -0.029 0.000 0.806 275 E CB -0.683 29.000 29.700 -0.028 0.000 0.738 275 E HN 0.074 nan 8.360 nan 0.000 0.459 276 V N 1.831 121.721 119.914 -0.041 0.000 2.233 276 V HA -0.326 3.794 4.120 0.000 0.000 0.252 276 V C 2.449 178.513 176.094 -0.050 0.000 1.063 276 V CA 2.027 64.296 62.300 -0.050 0.000 1.032 276 V CB -0.694 31.101 31.823 -0.047 0.000 0.645 276 V HN 0.259 nan 8.190 nan 0.000 0.446 277 L N 0.553 121.752 121.223 -0.040 0.000 2.058 277 L HA -0.329 4.011 4.340 0.000 0.000 0.226 277 L C 2.292 179.136 176.870 -0.042 0.000 1.089 277 L CA 3.022 57.840 54.840 -0.037 0.000 0.799 277 L CB -0.853 41.189 42.059 -0.028 0.000 0.900 277 L HN 0.295 nan 8.230 nan 0.000 0.442 278 A N -1.831 120.964 122.820 -0.042 0.000 1.903 278 A HA 0.005 4.325 4.320 0.000 0.000 0.213 278 A C 2.003 179.549 177.584 -0.062 0.000 1.185 278 A CA 1.173 53.183 52.037 -0.044 0.000 0.628 278 A CB -0.805 18.173 19.000 -0.035 0.000 0.830 278 A HN 0.309 nan 8.150 nan 0.000 0.446 279 V N 0.639 120.511 119.914 -0.069 0.000 3.383 279 V HA -0.207 3.913 4.120 0.000 0.000 0.272 279 V C 2.244 178.261 176.094 -0.129 0.000 1.181 279 V CA 1.914 64.155 62.300 -0.098 0.000 1.171 279 V CB -0.998 30.771 31.823 -0.090 0.000 0.800 279 V HN 0.746 nan 8.190 nan 0.000 0.515 280 Q N 0.727 120.465 119.800 -0.103 0.000 2.141 280 Q HA -0.075 4.265 4.340 0.000 0.000 0.194 280 Q C 2.220 178.157 176.000 -0.106 0.000 0.975 280 Q CA 0.636 56.374 55.803 -0.108 0.000 0.834 280 Q CB 0.064 28.755 28.738 -0.077 0.000 0.916 280 Q HN 0.560 nan 8.270 nan 0.000 0.484 281 K N 0.807 121.161 120.400 -0.077 0.000 2.211 281 K HA -0.189 4.131 4.320 0.000 0.000 0.204 281 K C 2.072 178.631 176.600 -0.067 0.000 1.047 281 K CA 1.439 57.688 56.287 -0.062 0.000 0.935 281 K CB -0.096 32.376 32.500 -0.046 0.000 0.728 281 K HN 0.089 nan 8.250 nan 0.000 0.452 282 K N 0.681 121.031 120.400 -0.084 0.000 2.057 282 K HA -0.103 4.217 4.320 0.000 0.000 0.206 282 K C 1.771 178.303 176.600 -0.113 0.000 1.050 282 K CA 0.866 57.104 56.287 -0.080 0.000 0.935 282 K CB 0.101 32.551 32.500 -0.084 0.000 0.715 282 K HN -0.054 nan 8.250 nan 0.000 0.439 283 L N 1.047 122.133 121.223 -0.228 0.000 2.156 283 L HA -0.039 4.301 4.340 0.000 0.000 0.208 283 L C 1.956 178.742 176.870 -0.139 0.000 1.095 283 L CA 1.358 55.955 54.840 -0.405 0.000 0.770 283 L CB -0.380 41.271 42.059 -0.680 0.000 0.914 283 L HN 0.233 nan 8.230 nan 0.000 0.439 284 I N -0.978 119.535 120.570 -0.094 0.000 2.286 284 I HA -0.236 3.934 4.170 0.000 0.000 0.245 284 I C 2.572 178.688 176.117 -0.002 0.000 1.104 284 I CA 1.012 62.292 61.300 -0.034 0.000 1.397 284 I CB -0.514 37.459 38.000 -0.044 0.000 1.072 284 I HN 0.180 nan 8.210 nan 0.000 0.417 285 A N 1.095 123.908 122.820 -0.012 0.000 1.877 285 A HA -0.234 4.086 4.320 0.000 0.000 0.216 285 A C 2.323 179.926 177.584 0.031 0.000 1.186 285 A CA 1.729 53.766 52.037 -0.001 0.000 0.620 285 A CB -0.504 18.490 19.000 -0.010 0.000 0.822 285 A HN 0.298 nan 8.150 nan 0.000 0.443 286 K N -0.061 120.387 120.400 0.079 0.000 2.097 286 K HA -0.089 4.231 4.320 0.000 0.000 0.206 286 K C 2.376 179.070 176.600 0.157 0.000 1.049 286 K CA 1.474 57.855 56.287 0.158 0.000 0.933 286 K CB -0.160 32.553 32.500 0.356 0.000 0.717 286 K HN 0.471 nan 8.250 nan 0.000 0.442 287 S N 1.118 116.926 115.700 0.180 0.000 2.345 287 S HA -0.120 4.350 4.470 0.000 0.000 0.220 287 S C 1.562 176.182 174.600 0.032 0.000 1.031 287 S CA 1.377 59.655 58.200 0.130 0.000 0.996 287 S CB -0.447 62.834 63.200 0.136 0.000 0.882 287 S HN 0.372 nan 8.310 nan 0.000 0.445 288 N N 1.126 119.833 118.700 0.011 0.000 2.060 288 N HA -0.163 4.577 4.740 0.000 0.000 0.195 288 N C 1.682 177.151 175.510 -0.068 0.000 1.028 288 N CA 1.231 54.260 53.050 -0.035 0.000 0.861 288 N CB -0.284 38.180 38.487 -0.038 0.000 1.029 288 N HN 0.122 nan 8.380 nan 0.000 0.428 289 L N 1.267 122.463 121.223 -0.045 0.000 1.989 289 L HA -0.121 4.219 4.340 0.000 0.000 0.211 289 L C 2.219 179.051 176.870 -0.064 0.000 1.071 289 L CA 1.629 56.434 54.840 -0.058 0.000 0.749 289 L CB -0.864 41.179 42.059 -0.026 0.000 0.890 289 L HN 0.147 nan 8.230 nan 0.000 0.431 290 A N -1.297 121.495 122.820 -0.046 0.000 2.076 290 A HA 0.081 4.401 4.320 0.000 0.000 0.220 290 A C 1.943 179.487 177.584 -0.068 0.000 1.160 290 A CA 1.453 53.455 52.037 -0.059 0.000 0.653 290 A CB -1.100 17.857 19.000 -0.071 0.000 0.801 290 A HN 0.901 nan 8.150 nan 0.000 0.455 291 G N -1.471 107.283 108.800 -0.076 0.000 2.176 291 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 291 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 291 G C 0.258 175.117 174.900 -0.068 0.000 0.979 291 G CA 0.581 45.624 45.100 -0.094 0.000 0.641 291 G HN 0.619 nan 8.290 nan 0.000 0.530 292 K N 1.819 122.196 120.400 -0.040 0.000 2.218 292 K HA 0.415 4.735 4.320 0.000 0.000 0.276 292 K C -2.258 174.364 176.600 0.035 0.000 1.022 292 K CA -1.559 54.723 56.287 -0.008 0.000 0.946 292 K CB 1.159 33.647 32.500 -0.020 0.000 1.000 292 K HN 0.073 nan 8.250 nan 0.000 0.468 293 P HA -0.027 nan 4.420 nan 0.000 0.266 293 P C -0.570 176.749 177.300 0.033 0.000 1.215 293 P CA -0.011 63.154 63.100 0.108 0.000 0.763 293 P CB 0.736 32.559 31.700 0.205 0.000 0.806 294 V N 5.702 125.625 119.914 0.015 0.000 2.732 294 V HA 0.514 4.635 4.120 0.000 0.000 0.310 294 V C -0.118 175.944 176.094 -0.055 0.000 1.053 294 V CA -1.013 61.276 62.300 -0.017 0.000 0.957 294 V CB 1.491 33.314 31.823 -0.000 0.000 1.018 294 V HN 0.333 nan 8.190 nan 0.000 0.452 295 I N 5.005 125.517 120.570 -0.098 0.000 2.533 295 I HA 0.401 4.572 4.170 0.000 0.000 0.290 295 I C -0.531 175.523 176.117 -0.106 0.000 1.056 295 I CA -0.238 60.991 61.300 -0.118 0.000 1.057 295 I CB 1.778 39.652 38.000 -0.210 0.000 1.240 295 I HN 0.612 nan 8.210 nan 0.000 0.423 296 C N 5.918 125.173 119.300 -0.075 0.000 2.388 296 C HA 0.927 5.387 4.460 0.000 0.000 0.362 296 C C 0.249 175.205 174.990 -0.056 0.000 1.266 296 C CA 0.041 59.021 59.018 -0.064 0.000 2.028 296 C CB -0.161 27.552 27.740 -0.045 0.000 2.440 296 C HN 0.881 nan 8.230 nan 0.000 0.547 297 A N 3.937 126.725 122.820 -0.053 0.000 2.594 297 A HA 0.846 5.166 4.320 0.000 0.000 0.295 297 A C -0.306 177.266 177.584 -0.021 0.000 1.071 297 A CA -0.108 51.910 52.037 -0.033 0.000 0.685 297 A CB 1.071 20.048 19.000 -0.039 0.000 1.285 297 A HN 1.352 nan 8.150 nan 0.000 0.405 298 T N 1.124 115.677 114.554 -0.001 0.000 0.552 298 T HA -0.082 4.269 4.350 0.000 0.000 0.773 298 T C 0.096 174.801 174.700 0.008 0.000 0.992 298 T CA 0.899 63.002 62.100 0.007 0.000 4.070 298 T CB -0.946 67.921 68.868 -0.001 0.000 2.299 298 T HN 1.702 nan 8.240 nan 0.000 0.397 299 Q N 0.506 120.317 119.800 0.019 0.000 2.480 299 Q HA -0.261 4.079 4.340 0.000 0.000 0.265 299 Q C 1.459 177.471 176.000 0.019 0.000 1.072 299 Q CA 1.425 57.242 55.803 0.023 0.000 1.018 299 Q CB -0.875 27.875 28.738 0.021 0.000 1.433 299 Q HN 0.792 nan 8.270 nan 0.000 0.513 300 M N -0.867 118.743 119.600 0.016 0.000 2.200 300 M HA -0.052 4.428 4.480 0.000 0.000 0.265 300 M C 0.984 177.296 176.300 0.020 0.000 1.066 300 M CA 1.365 56.673 55.300 0.013 0.000 1.127 300 M CB 0.292 32.898 32.600 0.010 0.000 1.379 300 M HN 0.254 nan 8.290 nan 0.000 0.420 301 L N -0.576 120.663 121.223 0.026 0.000 3.186 301 L HA 0.181 4.521 4.340 0.000 0.000 0.317 301 L C 1.100 177.995 176.870 0.042 0.000 1.296 301 L CA -0.375 54.485 54.840 0.032 0.000 0.870 301 L CB 0.350 42.426 42.059 0.030 0.000 1.302 301 L HN 0.023 nan 8.230 nan 0.000 0.590 302 E N 1.701 121.928 120.200 0.045 0.000 2.086 302 E HA -0.298 4.052 4.350 0.000 0.000 0.205 302 E C 2.171 178.824 176.600 0.088 0.000 1.027 302 E CA 2.544 58.980 56.400 0.060 0.000 0.830 302 E CB 0.048 29.787 29.700 0.065 0.000 0.751 302 E HN 0.501 nan 8.360 nan 0.000 0.456 303 S N -0.440 115.321 115.700 0.101 0.000 2.419 303 S HA -0.170 4.300 4.470 0.000 0.000 0.235 303 S C 1.855 176.540 174.600 0.141 0.000 1.019 303 S CA 1.306 59.591 58.200 0.142 0.000 0.982 303 S CB -0.389 62.874 63.200 0.104 0.000 0.789 303 S HN 0.358 nan 8.310 nan 0.000 0.490 304 M N 1.643 121.300 119.600 0.094 0.000 2.788 304 M HA 0.020 4.500 4.480 0.000 0.000 0.224 304 M C 1.044 177.410 176.300 0.111 0.000 1.078 304 M CA 0.534 55.895 55.300 0.102 0.000 1.046 304 M CB -0.727 31.913 32.600 0.065 0.000 1.690 304 M HN 0.473 nan 8.290 nan 0.000 0.532 305 T N -1.393 113.179 114.554 0.031 0.000 2.953 305 T HA -0.021 4.329 4.350 0.000 0.000 0.247 305 T C 0.981 175.494 174.700 -0.311 0.000 1.029 305 T CA 1.063 63.043 62.100 -0.201 0.000 1.144 305 T CB 0.002 68.625 68.868 -0.409 0.000 0.870 305 T HN 0.365 nan 8.240 nan 0.000 0.446 306 Y N 1.128 121.491 120.300 0.105 0.000 2.478 306 Y HA 0.397 4.947 4.550 0.000 0.000 0.261 306 Y C 0.615 176.671 175.900 0.259 0.000 1.127 306 Y CA -0.465 57.697 58.100 0.104 0.000 1.288 306 Y CB 0.054 38.553 38.460 0.065 0.000 1.084 306 Y HN 0.099 nan 8.280 nan 0.000 0.530 307 N N -0.078 118.870 118.700 0.414 0.000 2.265 307 N HA 0.221 4.961 4.740 0.000 0.000 0.300 307 N C -2.212 173.342 175.510 0.074 0.000 1.148 307 N CA -1.801 51.431 53.050 0.304 0.000 0.772 307 N CB 2.135 40.713 38.487 0.151 0.000 1.434 307 N HN -0.293 nan 8.380 nan 0.000 0.481 308 P HA 0.064 nan 4.420 nan 0.000 0.226 308 P C -0.470 176.674 177.300 -0.259 0.000 1.161 308 P CA 0.862 63.524 63.100 -0.731 0.000 0.804 308 P CB 0.549 31.715 31.700 -0.890 0.000 0.829 309 R N 1.300 121.713 120.500 -0.146 0.000 2.312 309 R HA 0.468 4.808 4.340 0.000 0.000 0.311 309 R C -2.128 174.160 176.300 -0.020 0.000 1.004 309 R CA -2.926 53.133 56.100 -0.069 0.000 0.902 309 R CB -0.710 29.559 30.300 -0.052 0.000 1.073 309 R HN 0.193 nan 8.270 nan 0.000 0.457 310 P HA 0.259 nan 4.420 nan 0.000 0.279 310 P C -0.448 176.860 177.300 0.013 0.000 1.276 310 P CA -0.405 62.703 63.100 0.013 0.000 0.801 310 P CB 0.621 32.329 31.700 0.013 0.000 1.127 311 T N -1.343 113.223 114.554 0.020 0.000 2.814 311 T HA 0.313 4.663 4.350 0.000 0.000 0.284 311 T C 1.528 176.236 174.700 0.012 0.000 0.998 311 T CA -0.718 61.392 62.100 0.017 0.000 0.935 311 T CB 0.593 69.473 68.868 0.021 0.000 1.167 311 T HN 0.215 nan 8.240 nan 0.000 0.545 312 R N 0.228 120.734 120.500 0.010 0.000 2.057 312 R HA 0.046 4.386 4.340 0.000 0.000 0.229 312 R C 2.777 179.082 176.300 0.008 0.000 1.136 312 R CA 1.352 57.457 56.100 0.008 0.000 0.952 312 R CB -1.489 28.815 30.300 0.007 0.000 0.848 312 R HN 0.781 nan 8.270 nan 0.000 0.430 313 A N 1.913 124.738 122.820 0.009 0.000 1.883 313 A HA -0.217 4.103 4.320 0.000 0.000 0.217 313 A C 2.086 179.675 177.584 0.008 0.000 1.186 313 A CA 1.679 53.721 52.037 0.007 0.000 0.624 313 A CB -0.454 18.551 19.000 0.008 0.000 0.822 313 A HN 0.399 nan 8.150 nan 0.000 0.444 314 E N -0.506 119.702 120.200 0.012 0.000 2.058 314 E HA -0.139 4.211 4.350 0.000 0.000 0.194 314 E C 2.059 178.666 176.600 0.011 0.000 0.997 314 E CA 1.360 57.768 56.400 0.014 0.000 0.801 314 E CB -0.384 29.328 29.700 0.020 0.000 0.746 314 E HN 0.395 nan 8.360 nan 0.000 0.450 315 V N 0.989 120.909 119.914 0.011 0.000 2.237 315 V HA -0.188 3.933 4.120 0.000 0.000 0.245 315 V C 1.815 177.915 176.094 0.009 0.000 1.046 315 V CA 1.575 63.882 62.300 0.011 0.000 1.007 315 V CB -0.276 31.553 31.823 0.009 0.000 0.638 315 V HN 0.126 nan 8.190 nan 0.000 0.445 316 S N -0.635 115.069 115.700 0.007 0.000 3.120 316 S HA -0.033 4.437 4.470 0.000 0.000 0.259 316 S C 0.932 175.533 174.600 0.002 0.000 1.191 316 S CA 0.870 59.073 58.200 0.005 0.000 1.257 316 S CB -0.577 62.626 63.200 0.004 0.000 0.964 316 S HN 0.760 nan 8.310 nan 0.000 0.473 317 D N -1.516 118.886 120.400 0.003 0.000 2.123 317 D HA 0.072 4.712 4.640 0.000 0.000 0.323 317 D C 1.461 177.761 176.300 -0.001 0.000 1.075 317 D CA 0.105 54.104 54.000 -0.001 0.000 0.892 317 D CB -0.038 40.762 40.800 -0.000 0.000 1.716 317 D HN 0.146 nan 8.370 nan 0.000 0.531 318 V N 0.598 120.514 119.914 0.004 0.000 2.307 318 V HA 0.055 4.175 4.120 0.000 0.000 0.245 318 V C 2.515 178.613 176.094 0.006 0.000 1.045 318 V CA 2.150 64.453 62.300 0.006 0.000 1.024 318 V CB -0.797 31.032 31.823 0.011 0.000 0.651 318 V HN 0.376 nan 8.190 nan 0.000 0.449 319 G N -0.331 108.474 108.800 0.009 0.000 2.418 319 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 319 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 319 G C 1.422 176.324 174.900 0.003 0.000 1.158 319 G CA 1.191 46.297 45.100 0.011 0.000 0.771 319 G HN 0.578 nan 8.290 nan 0.000 0.545 320 N N 0.691 119.390 118.700 -0.002 0.000 2.084 320 N HA -0.033 4.707 4.740 0.000 0.000 0.190 320 N C 2.510 178.012 175.510 -0.013 0.000 1.030 320 N CA 1.186 54.230 53.050 -0.008 0.000 0.849 320 N CB -0.199 38.282 38.487 -0.010 0.000 1.012 320 N HN 0.310 nan 8.380 nan 0.000 0.423 321 A N 0.579 123.391 122.820 -0.013 0.000 1.986 321 A HA -0.154 4.166 4.320 0.000 0.000 0.220 321 A C 2.058 179.632 177.584 -0.017 0.000 1.171 321 A CA 1.189 53.214 52.037 -0.019 0.000 0.640 321 A CB -0.664 18.325 19.000 -0.019 0.000 0.811 321 A HN 0.287 nan 8.150 nan 0.000 0.451 322 I N -0.955 119.610 120.570 -0.008 0.000 2.406 322 I HA -0.142 4.028 4.170 0.000 0.000 0.249 322 I C 1.965 178.074 176.117 -0.013 0.000 1.122 322 I CA 0.386 61.684 61.300 -0.003 0.000 1.431 322 I CB -0.127 37.879 38.000 0.011 0.000 1.087 322 I HN 0.186 nan 8.210 nan 0.000 0.424 323 L N 0.415 121.627 121.223 -0.018 0.000 2.141 323 L HA -0.187 4.154 4.340 0.000 0.000 0.209 323 L C 1.673 178.522 176.870 -0.035 0.000 1.094 323 L CA 1.772 56.593 54.840 -0.031 0.000 0.763 323 L CB -1.218 40.827 42.059 -0.025 0.000 0.908 323 L HN 0.266 nan 8.230 nan 0.000 0.437 324 D N -0.499 119.884 120.400 -0.029 0.000 2.378 324 D HA 0.117 4.757 4.640 0.000 0.000 0.227 324 D C 1.666 177.948 176.300 -0.030 0.000 1.012 324 D CA 0.960 54.941 54.000 -0.031 0.000 0.905 324 D CB 0.103 40.883 40.800 -0.033 0.000 0.895 324 D HN 0.389 nan 8.370 nan 0.000 0.532 325 G N -0.143 108.640 108.800 -0.027 0.000 2.148 325 G HA2 -0.130 3.830 3.960 0.000 0.000 0.203 325 G HA3 -0.130 3.830 3.960 0.000 0.000 0.203 325 G C 0.466 175.359 174.900 -0.013 0.000 0.993 325 G CA -0.077 45.011 45.100 -0.021 0.000 0.661 325 G HN 0.599 nan 8.290 nan 0.000 0.518 326 A N -0.107 122.703 122.820 -0.015 0.000 2.511 326 A HA 0.555 4.875 4.320 0.000 0.000 0.242 326 A C 0.911 178.493 177.584 -0.003 0.000 1.069 326 A CA 1.167 53.194 52.037 -0.016 0.000 0.763 326 A CB 0.241 19.227 19.000 -0.023 0.000 1.001 326 A HN 0.288 nan 8.150 nan 0.000 0.498 327 D N -0.262 120.137 120.400 -0.002 0.000 2.305 327 D HA 0.155 4.795 4.640 0.000 0.000 0.206 327 D C -0.237 176.059 176.300 -0.005 0.000 0.974 327 D CA 0.978 54.984 54.000 0.011 0.000 0.871 327 D CB 0.229 41.049 40.800 0.033 0.000 0.947 327 D HN 0.549 nan 8.370 nan 0.000 0.516 328 C N -0.053 119.235 119.300 -0.021 0.000 2.994 328 C HA 0.648 5.108 4.460 0.000 0.000 0.305 328 C C -0.713 174.262 174.990 -0.024 0.000 1.251 328 C CA -1.176 57.828 59.018 -0.024 0.000 1.478 328 C CB 1.557 29.275 27.740 -0.036 0.000 1.922 328 C HN 0.013 nan 8.230 nan 0.000 0.472 329 V N 0.678 120.585 119.914 -0.011 0.000 2.555 329 V HA 0.750 4.870 4.120 0.000 0.000 0.302 329 V C -0.402 175.694 176.094 0.003 0.000 1.038 329 V CA -0.519 61.777 62.300 -0.006 0.000 0.887 329 V CB 1.451 33.276 31.823 0.004 0.000 0.991 329 V HN 0.982 nan 8.190 nan 0.000 0.434 330 M N 3.914 123.516 119.600 0.004 0.000 2.753 330 M HA 0.786 5.266 4.480 0.000 0.000 0.299 330 M C -1.565 174.752 176.300 0.028 0.000 1.219 330 M CA -0.756 54.559 55.300 0.024 0.000 0.900 330 M CB 2.080 34.695 32.600 0.025 0.000 1.628 330 M HN 0.689 nan 8.290 nan 0.000 0.502 331 L N 1.326 122.574 121.223 0.042 0.000 2.596 331 L HA 0.320 4.660 4.340 0.000 0.000 0.265 331 L C -0.478 176.420 176.870 0.047 0.000 0.962 331 L CA -0.322 54.540 54.840 0.037 0.000 0.891 331 L CB 2.120 44.199 42.059 0.034 0.000 1.248 331 L HN 0.798 nan 8.230 nan 0.000 0.410 332 S N 1.475 117.200 115.700 0.043 0.000 2.477 332 S HA 0.072 4.542 4.470 0.000 0.000 0.162 332 S C 1.564 176.187 174.600 0.039 0.000 0.909 332 S CA 0.694 58.925 58.200 0.051 0.000 1.147 332 S CB -0.084 63.147 63.200 0.052 0.000 0.740 332 S HN 0.830 nan 8.310 nan 0.000 0.478 333 G N 0.701 109.519 108.800 0.029 0.000 2.848 333 G HA2 0.000 3.960 3.960 0.000 0.000 0.208 333 G HA3 0.000 3.960 3.960 0.000 0.000 0.208 333 G C 0.699 175.581 174.900 -0.030 0.000 1.152 333 G CA 0.199 45.302 45.100 0.004 0.000 0.789 333 G HN 0.486 nan 8.290 nan 0.000 0.531 334 E N -0.519 119.674 120.200 -0.012 0.000 2.481 334 E HA 0.086 4.436 4.350 0.000 0.000 0.195 334 E C 1.879 178.472 176.600 -0.012 0.000 1.047 334 E CA 0.801 57.189 56.400 -0.019 0.000 0.867 334 E CB 0.426 30.131 29.700 0.009 0.000 0.858 334 E HN 0.296 nan 8.360 nan 0.000 0.513 335 T N -1.144 113.408 114.554 -0.003 0.000 3.010 335 T HA 0.221 4.571 4.350 0.000 0.000 0.252 335 T C 1.522 176.224 174.700 0.002 0.000 0.963 335 T CA 0.340 62.443 62.100 0.005 0.000 0.952 335 T CB 0.476 69.358 68.868 0.023 0.000 1.182 335 T HN 0.130 nan 8.240 nan 0.000 0.495 336 A N 0.766 123.591 122.820 0.009 0.000 2.275 336 A HA 0.375 4.696 4.320 0.000 0.000 0.212 336 A C 1.542 179.122 177.584 -0.008 0.000 1.201 336 A CA 0.575 52.622 52.037 0.017 0.000 0.843 336 A CB 0.001 19.029 19.000 0.048 0.000 0.873 336 A HN 0.239 nan 8.150 nan 0.000 0.492 337 K N -1.074 119.301 120.400 -0.041 0.000 2.614 337 K HA 0.131 4.451 4.320 0.000 0.000 0.192 337 K C 0.400 176.911 176.600 -0.148 0.000 1.398 337 K CA 0.439 56.683 56.287 -0.072 0.000 1.074 337 K CB 0.434 32.903 32.500 -0.052 0.000 1.182 337 K HN 0.355 nan 8.250 nan 0.000 0.604 338 G N -0.019 108.687 108.800 -0.156 0.000 2.461 338 G HA2 0.200 4.161 3.960 0.000 0.000 0.329 338 G HA3 0.200 4.161 3.960 0.000 0.000 0.329 338 G C 0.188 174.940 174.900 -0.247 0.000 1.170 338 G CA -0.494 44.460 45.100 -0.242 0.000 0.935 338 G HN 0.086 nan 8.290 nan 0.000 0.492 339 N N -1.031 117.438 118.700 -0.384 0.000 2.376 339 N HA -0.024 4.716 4.740 0.000 0.000 0.177 339 N C -0.390 174.760 175.510 -0.601 0.000 1.024 339 N CA 0.929 53.644 53.050 -0.559 0.000 0.893 339 N CB 0.299 38.273 38.487 -0.855 0.000 0.980 339 N HN 0.483 nan 8.380 nan 0.000 0.439 340 Y N 0.180 120.448 120.300 -0.054 0.000 2.638 340 Y HA 0.332 4.882 4.550 0.000 0.000 0.367 340 Y C -1.791 174.093 175.900 -0.028 0.000 1.001 340 Y CA -2.125 55.957 58.100 -0.030 0.000 1.133 340 Y CB 0.966 39.414 38.460 -0.019 0.000 1.199 340 Y HN 0.033 nan 8.280 nan 0.000 0.642 341 P HA -0.136 nan 4.420 nan 0.000 0.220 341 P C 1.494 178.827 177.300 0.055 0.000 1.152 341 P CA 1.214 64.341 63.100 0.046 0.000 0.812 341 P CB 0.402 32.110 31.700 0.014 0.000 0.792 342 I N -0.805 119.804 120.570 0.065 0.000 2.252 342 I HA -0.186 3.984 4.170 0.000 0.000 0.245 342 I C 1.580 177.726 176.117 0.050 0.000 1.102 342 I CA 1.729 63.060 61.300 0.052 0.000 1.385 342 I CB -2.377 35.653 38.000 0.051 0.000 1.064 342 I HN -0.048 nan 8.210 nan 0.000 0.414 343 N N 1.867 120.606 118.700 0.065 0.000 2.309 343 N HA -0.049 4.691 4.740 0.000 0.000 0.182 343 N C 2.083 177.613 175.510 0.033 0.000 1.018 343 N CA 1.132 54.203 53.050 0.035 0.000 0.876 343 N CB -0.080 38.411 38.487 0.007 0.000 0.972 343 N HN 0.508 nan 8.380 nan 0.000 0.434 344 A N 1.271 124.122 122.820 0.051 0.000 1.841 344 A HA -0.129 4.191 4.320 0.000 0.000 0.216 344 A C 2.445 180.047 177.584 0.031 0.000 1.199 344 A CA 1.414 53.476 52.037 0.041 0.000 0.621 344 A CB -1.024 18.002 19.000 0.043 0.000 0.835 344 A HN 0.080 nan 8.150 nan 0.000 0.445 345 V N 0.002 119.935 119.914 0.031 0.000 2.392 345 V HA -0.244 3.877 4.120 0.000 0.000 0.249 345 V C 2.639 178.749 176.094 0.027 0.000 1.059 345 V CA 2.447 64.764 62.300 0.028 0.000 1.051 345 V CB -1.446 30.393 31.823 0.027 0.000 0.658 345 V HN 0.623 nan 8.190 nan 0.000 0.455 346 T N -0.683 113.887 114.554 0.025 0.000 2.962 346 T HA -0.142 4.208 4.350 0.000 0.000 0.270 346 T C 1.871 176.581 174.700 0.018 0.000 1.088 346 T CA 1.866 63.978 62.100 0.021 0.000 1.127 346 T CB -0.212 68.667 68.868 0.017 0.000 0.883 346 T HN 0.580 nan 8.240 nan 0.000 0.493 347 T N 1.167 115.731 114.554 0.017 0.000 2.983 347 T HA 0.219 4.569 4.350 0.000 0.000 0.250 347 T C 1.898 176.609 174.700 0.019 0.000 1.037 347 T CA 0.362 62.470 62.100 0.014 0.000 1.142 347 T CB -0.169 68.705 68.868 0.009 0.000 0.876 347 T HN 0.235 nan 8.240 nan 0.000 0.455 348 M N 1.708 121.321 119.600 0.021 0.000 2.115 348 M HA -0.148 4.332 4.480 0.000 0.000 0.258 348 M C 2.466 178.782 176.300 0.026 0.000 1.071 348 M CA 2.206 57.519 55.300 0.022 0.000 1.100 348 M CB -0.473 32.141 32.600 0.022 0.000 1.292 348 M HN 0.281 nan 8.290 nan 0.000 0.415 349 A N 0.297 123.134 122.820 0.029 0.000 1.870 349 A HA -0.321 3.999 4.320 0.000 0.000 0.219 349 A C 1.838 179.445 177.584 0.038 0.000 1.224 349 A CA 2.554 54.613 52.037 0.036 0.000 0.650 349 A CB -1.459 17.564 19.000 0.037 0.000 0.836 349 A HN 0.754 nan 8.150 nan 0.000 0.454 350 E N -1.461 118.758 120.200 0.033 0.000 2.147 350 E HA -0.192 4.158 4.350 0.000 0.000 0.199 350 E C 2.063 178.683 176.600 0.033 0.000 1.005 350 E CA 1.679 58.099 56.400 0.032 0.000 0.810 350 E CB -0.428 29.286 29.700 0.023 0.000 0.736 350 E HN 0.647 nan 8.360 nan 0.000 0.460 351 T N 0.386 114.958 114.554 0.029 0.000 2.904 351 T HA -0.041 4.309 4.350 0.000 0.000 0.267 351 T C 1.920 176.641 174.700 0.036 0.000 1.059 351 T CA 0.926 63.044 62.100 0.029 0.000 1.137 351 T CB -0.099 68.782 68.868 0.022 0.000 0.879 351 T HN 0.269 nan 8.240 nan 0.000 0.467 352 A N 0.942 123.786 122.820 0.039 0.000 1.933 352 A HA -0.053 4.267 4.320 0.000 0.000 0.218 352 A C 2.487 180.110 177.584 0.065 0.000 1.175 352 A CA 1.274 53.339 52.037 0.047 0.000 0.628 352 A CB -0.876 18.151 19.000 0.046 0.000 0.814 352 A HN 0.378 nan 8.150 nan 0.000 0.444 353 V N 0.034 119.989 119.914 0.067 0.000 2.427 353 V HA -0.216 3.904 4.120 0.000 0.000 0.248 353 V C 2.313 178.454 176.094 0.077 0.000 1.051 353 V CA 1.832 64.181 62.300 0.081 0.000 1.048 353 V CB -0.601 31.268 31.823 0.075 0.000 0.666 353 V HN 0.575 nan 8.190 nan 0.000 0.456 354 I N 0.490 121.096 120.570 0.060 0.000 2.617 354 I HA -0.091 4.079 4.170 0.000 0.000 0.256 354 I C 2.430 178.582 176.117 0.057 0.000 1.167 354 I CA 1.146 62.479 61.300 0.055 0.000 1.469 354 I CB -0.390 37.634 38.000 0.040 0.000 1.098 354 I HN 0.269 nan 8.210 nan 0.000 0.436 355 A N 0.169 123.022 122.820 0.054 0.000 2.206 355 A HA -0.064 4.256 4.320 0.000 0.000 0.211 355 A C 1.901 179.522 177.584 0.062 0.000 1.158 355 A CA 0.944 53.008 52.037 0.046 0.000 0.761 355 A CB -0.329 18.692 19.000 0.034 0.000 0.801 355 A HN 0.428 nan 8.150 nan 0.000 0.473 356 E N -1.093 119.167 120.200 0.101 0.000 2.473 356 E HA 0.041 4.391 4.350 0.000 0.000 0.204 356 E C 1.103 177.845 176.600 0.238 0.000 0.994 356 E CA -0.015 56.484 56.400 0.165 0.000 0.945 356 E CB 0.249 30.071 29.700 0.203 0.000 0.990 356 E HN 0.640 nan 8.360 nan 0.000 0.493 357 Q N -0.293 119.606 119.800 0.164 0.000 2.280 357 Q HA 0.213 4.553 4.340 0.000 0.000 0.202 357 Q C 1.077 177.157 176.000 0.133 0.000 0.903 357 Q CA 0.071 55.972 55.803 0.164 0.000 0.948 357 Q CB 0.793 29.595 28.738 0.108 0.000 1.058 357 Q HN 0.145 nan 8.270 nan 0.000 0.493 358 A N -0.231 122.652 122.820 0.105 0.000 2.287 358 A HA 0.238 4.558 4.320 0.000 0.000 0.214 358 A C 0.643 178.241 177.584 0.022 0.000 1.228 358 A CA -0.349 51.723 52.037 0.058 0.000 0.939 358 A CB 0.496 19.516 19.000 0.033 0.000 0.992 358 A HN 0.205 nan 8.150 nan 0.000 0.502 359 I N 0.718 121.275 120.570 -0.022 0.000 2.993 359 I HA 0.127 4.297 4.170 0.000 0.000 0.286 359 I C 0.920 176.946 176.117 -0.152 0.000 1.215 359 I CA 0.175 61.353 61.300 -0.203 0.000 1.393 359 I CB 0.894 38.546 38.000 -0.581 0.000 1.371 359 I HN 0.232 nan 8.210 nan 0.000 0.602 360 A N 5.136 127.861 122.820 -0.159 0.000 2.969 360 A HA 0.318 4.638 4.320 0.000 0.000 0.328 360 A C 0.475 178.047 177.584 -0.020 0.000 1.355 360 A CA -0.486 51.528 52.037 -0.039 0.000 1.018 360 A CB -0.470 18.516 19.000 -0.023 0.000 1.159 360 A HN 0.725 nan 8.150 nan 0.000 0.505 361 Y N 1.265 121.631 120.300 0.109 0.000 2.114 361 Y HA -0.300 4.251 4.550 0.000 0.000 0.282 361 Y C 2.068 178.088 175.900 0.200 0.000 1.165 361 Y CA 2.064 60.318 58.100 0.256 0.000 1.148 361 Y CB -0.286 38.404 38.460 0.382 0.000 0.972 361 Y HN 0.546 nan 8.280 nan 0.000 0.504 362 L N 0.145 121.295 121.223 -0.120 0.000 1.948 362 L HA -0.131 4.209 4.340 0.000 0.000 0.212 362 L C -0.184 176.718 176.870 0.052 0.000 1.074 362 L CA 1.754 56.358 54.840 -0.394 0.000 0.753 362 L CB -3.297 38.498 42.059 -0.441 0.000 0.888 362 L HN 0.145 nan 8.230 nan 0.000 0.432 363 P HA -0.151 nan 4.420 nan 0.000 0.216 363 P C 1.265 178.622 177.300 0.095 0.000 1.150 363 P CA 1.416 64.551 63.100 0.059 0.000 0.837 363 P CB -0.126 31.586 31.700 0.020 0.000 0.786 364 N N -0.939 117.825 118.700 0.108 0.000 2.166 364 N HA -0.182 4.558 4.740 0.000 0.000 0.186 364 N C 1.810 177.428 175.510 0.179 0.000 1.019 364 N CA 0.883 53.992 53.050 0.098 0.000 0.856 364 N CB -1.181 37.335 38.487 0.048 0.000 0.993 364 N HN 0.238 nan 8.380 nan 0.000 0.426 365 Y N 1.844 122.272 120.300 0.212 0.000 2.145 365 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 365 Y C 1.722 177.771 175.900 0.247 0.000 1.145 365 Y CA 1.583 59.873 58.100 0.316 0.000 1.148 365 Y CB -0.406 38.393 38.460 0.564 0.000 0.981 365 Y HN -0.057 nan 8.280 nan 0.000 0.507 366 D N 0.249 120.681 120.400 0.053 0.000 2.087 366 D HA -0.206 4.434 4.640 0.000 0.000 0.192 366 D C 1.914 178.156 176.300 -0.097 0.000 0.993 366 D CA 1.784 55.736 54.000 -0.081 0.000 0.828 366 D CB -0.732 40.103 40.800 0.057 0.000 0.968 366 D HN 0.402 nan 8.370 nan 0.000 0.448 367 D N -0.318 120.068 120.400 -0.024 0.000 2.149 367 D HA -0.195 4.445 4.640 0.000 0.000 0.194 367 D C 1.935 178.212 176.300 -0.039 0.000 1.001 367 D CA 0.867 54.854 54.000 -0.022 0.000 0.849 367 D CB -0.204 40.593 40.800 -0.004 0.000 0.939 367 D HN 0.049 nan 8.370 nan 0.000 0.449 368 M N 0.487 120.056 119.600 -0.051 0.000 2.229 368 M HA -0.104 4.376 4.480 0.000 0.000 0.264 368 M C 1.874 178.173 176.300 -0.002 0.000 1.063 368 M CA 1.473 56.738 55.300 -0.057 0.000 1.114 368 M CB -0.198 32.344 32.600 -0.097 0.000 1.387 368 M HN 0.078 nan 8.290 nan 0.000 0.420 369 R N -1.288 119.185 120.500 -0.046 0.000 2.193 369 R HA 0.092 4.432 4.340 0.000 0.000 0.213 369 R C 0.853 177.141 176.300 -0.021 0.000 1.055 369 R CA 1.477 57.569 56.100 -0.013 0.000 0.995 369 R CB -1.141 29.030 30.300 -0.215 0.000 0.893 369 R HN 0.474 nan 8.270 nan 0.000 0.459 370 N N -0.034 118.645 118.700 -0.034 0.000 2.413 370 N HA 0.093 4.833 4.740 0.000 0.000 0.207 370 N C -0.978 174.526 175.510 -0.009 0.000 1.206 370 N CA -0.301 52.737 53.050 -0.019 0.000 0.832 370 N CB 0.405 38.880 38.487 -0.020 0.000 1.037 370 N HN 0.139 nan 8.380 nan 0.000 0.467 371 C N 0.573 119.871 119.300 -0.003 0.000 2.386 371 C HA 0.271 4.732 4.460 0.000 0.000 0.318 371 C C 0.651 175.645 174.990 0.006 0.000 1.128 371 C CA -0.635 58.381 59.018 -0.003 0.000 1.438 371 C CB -0.190 27.543 27.740 -0.011 0.000 1.987 371 C HN 0.456 nan 8.230 nan 0.000 0.426 372 T N 2.702 117.258 114.554 0.005 0.000 4.466 372 T HA -0.114 4.236 4.350 0.000 0.000 0.322 372 T C -2.198 172.511 174.700 0.014 0.000 0.836 372 T CA 0.297 62.401 62.100 0.007 0.000 2.023 372 T CB -1.497 67.374 68.868 0.005 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 0.280 373 P C 0.317 177.621 177.300 0.006 0.000 1.386 373 P CA 0.064 63.171 63.100 0.012 0.000 0.899 373 P CB 1.163 32.866 31.700 0.005 0.000 1.098 374 K N 3.249 123.653 120.400 0.007 0.000 2.765 374 K HA 0.170 4.490 4.320 0.000 0.000 0.168 374 K C -2.308 174.294 176.600 0.003 0.000 1.849 374 K CA 0.138 56.427 56.287 0.003 0.000 1.350 374 K CB 0.227 32.728 32.500 0.002 0.000 2.021 374 K HN 0.332 nan 8.250 nan 0.000 0.603 375 P HA -0.019 nan 4.420 nan 0.000 0.278 375 P C -1.648 175.657 177.300 0.008 0.000 0.945 375 P CA -0.258 62.846 63.100 0.007 0.000 1.406 375 P CB -0.529 31.175 31.700 0.007 0.000 1.494 376 T N 0.901 115.462 114.554 0.012 0.000 2.657 376 T HA 0.270 4.620 4.350 0.000 0.000 0.245 376 T C 0.771 175.479 174.700 0.014 0.000 1.021 376 T CA 0.916 63.028 62.100 0.020 0.000 1.155 376 T CB -0.959 67.921 68.868 0.019 0.000 1.022 376 T HN 0.660 nan 8.240 nan 0.000 0.477 377 S N 2.838 118.549 115.700 0.018 0.000 2.562 377 S HA 0.077 4.547 4.470 0.000 0.000 0.281 377 S C 1.636 176.243 174.600 0.011 0.000 1.333 377 S CA -0.529 57.678 58.200 0.012 0.000 1.052 377 S CB 0.737 63.944 63.200 0.011 0.000 0.884 377 S HN 0.686 nan 8.310 nan 0.000 0.506 378 T N 2.954 117.511 114.554 0.005 0.000 2.721 378 T HA -0.170 4.180 4.350 0.000 0.000 0.268 378 T C 1.793 176.495 174.700 0.003 0.000 1.038 378 T CA 2.297 64.398 62.100 0.002 0.000 1.145 378 T CB -0.981 67.887 68.868 0.001 0.000 0.858 378 T HN 0.826 nan 8.240 nan 0.000 0.459 379 T N 1.126 115.685 114.554 0.008 0.000 2.867 379 T HA -0.044 4.306 4.350 0.000 0.000 0.268 379 T C 1.883 176.595 174.700 0.020 0.000 1.057 379 T CA 1.137 63.244 62.100 0.011 0.000 1.136 379 T CB -0.115 68.760 68.868 0.012 0.000 0.874 379 T HN 0.572 nan 8.240 nan 0.000 0.466 380 E N 0.371 120.590 120.200 0.032 0.000 2.170 380 E HA -0.078 4.272 4.350 0.000 0.000 0.191 380 E C 1.950 178.549 176.600 -0.001 0.000 0.981 380 E CA 0.836 57.276 56.400 0.067 0.000 0.830 380 E CB 0.101 29.865 29.700 0.108 0.000 0.775 380 E HN 0.327 nan 8.360 nan 0.000 0.470 381 T N 0.202 114.745 114.554 -0.017 0.000 2.777 381 T HA -0.090 4.260 4.350 0.000 0.000 0.266 381 T C 1.835 176.497 174.700 -0.064 0.000 1.040 381 T CA 1.105 63.175 62.100 -0.051 0.000 1.141 381 T CB -0.033 68.819 68.868 -0.028 0.000 0.868 381 T HN 0.018 nan 8.240 nan 0.000 0.444 382 V N 1.531 121.424 119.914 -0.036 0.000 2.515 382 V HA -0.091 4.029 4.120 0.000 0.000 0.250 382 V C 2.747 178.816 176.094 -0.042 0.000 1.058 382 V CA 1.373 63.654 62.300 -0.033 0.000 1.064 382 V CB -1.099 30.716 31.823 -0.015 0.000 0.675 382 V HN 0.500 nan 8.190 nan 0.000 0.461 383 A N 0.394 123.194 122.820 -0.034 0.000 1.835 383 A HA -0.119 4.201 4.320 0.000 0.000 0.215 383 A C 2.486 180.010 177.584 -0.101 0.000 1.199 383 A CA 2.124 54.156 52.037 -0.007 0.000 0.615 383 A CB -1.079 17.976 19.000 0.093 0.000 0.838 383 A HN 0.536 nan 8.150 nan 0.000 0.444 384 A N -0.750 121.863 122.820 -0.346 0.000 1.873 384 A HA -0.162 4.158 4.320 0.000 0.000 0.218 384 A C 2.482 179.967 177.584 -0.164 0.000 1.193 384 A CA 2.430 54.109 52.037 -0.597 0.000 0.629 384 A CB -1.193 17.265 19.000 -0.903 0.000 0.826 384 A HN 0.467 nan 8.150 nan 0.000 0.447 385 S N -0.582 115.045 115.700 -0.122 0.000 2.365 385 S HA -0.147 4.323 4.470 0.000 0.000 0.225 385 S C 2.324 176.877 174.600 -0.078 0.000 1.039 385 S CA 1.539 59.702 58.200 -0.062 0.000 1.033 385 S CB -0.557 62.614 63.200 -0.049 0.000 0.887 385 S HN 0.855 nan 8.310 nan 0.000 0.447 386 A N 0.916 123.687 122.820 -0.081 0.000 1.883 386 A HA -0.082 4.238 4.320 0.000 0.000 0.217 386 A C 2.331 179.826 177.584 -0.148 0.000 1.186 386 A CA 1.752 53.738 52.037 -0.085 0.000 0.624 386 A CB -1.031 17.936 19.000 -0.055 0.000 0.822 386 A HN 0.357 nan 8.150 nan 0.000 0.444 387 V N -0.010 119.792 119.914 -0.187 0.000 2.282 387 V HA -0.329 3.791 4.120 0.000 0.000 0.249 387 V C 3.069 178.830 176.094 -0.555 0.000 1.057 387 V CA 2.176 64.258 62.300 -0.364 0.000 1.032 387 V CB -1.393 30.248 31.823 -0.303 0.000 0.645 387 V HN 0.645 nan 8.190 nan 0.000 0.447 388 A N -0.071 122.487 122.820 -0.436 0.000 1.908 388 A HA -0.185 4.136 4.320 0.000 0.000 0.218 388 A C 2.469 179.976 177.584 -0.129 0.000 1.181 388 A CA 2.367 54.233 52.037 -0.286 0.000 0.627 388 A CB -0.922 18.038 19.000 -0.067 0.000 0.818 388 A HN 0.630 nan 8.150 nan 0.000 0.445 389 A N -0.236 122.510 122.820 -0.123 0.000 1.884 389 A HA -0.155 4.166 4.320 0.000 0.000 0.219 389 A C 2.453 179.991 177.584 -0.076 0.000 1.197 389 A CA 2.669 54.658 52.037 -0.081 0.000 0.637 389 A CB -1.422 17.528 19.000 -0.084 0.000 0.827 389 A HN 1.311 nan 8.150 nan 0.000 0.450 390 V N -2.016 117.817 119.914 -0.135 0.000 2.490 390 V HA -0.175 3.945 4.120 0.000 0.000 0.250 390 V C 2.137 178.223 176.094 -0.013 0.000 1.061 390 V CA 2.331 64.562 62.300 -0.114 0.000 1.064 390 V CB -0.885 30.824 31.823 -0.190 0.000 0.670 390 V HN 0.398 nan 8.190 nan 0.000 0.461 391 F N 1.005 120.880 119.950 -0.126 0.000 2.216 391 F HA 0.034 4.561 4.527 0.000 0.000 0.300 391 F C 2.478 178.234 175.800 -0.074 0.000 1.085 391 F CA 1.430 59.363 58.000 -0.111 0.000 1.326 391 F CB -0.575 38.329 39.000 -0.160 0.000 1.027 391 F HN 0.313 nan 8.300 nan 0.000 0.497 392 E N -0.249 120.026 120.200 0.125 0.000 2.011 392 E HA -0.123 4.227 4.350 0.000 0.000 0.191 392 E C 2.002 178.618 176.600 0.027 0.000 0.979 392 E CA 0.623 57.056 56.400 0.054 0.000 0.822 392 E CB -0.732 28.984 29.700 0.026 0.000 0.782 392 E HN 0.373 nan 8.360 nan 0.000 0.459 393 Q N 0.689 120.492 119.800 0.005 0.000 2.541 393 Q HA -0.043 4.297 4.340 0.000 0.000 0.215 393 Q C -0.290 175.706 176.000 -0.007 0.000 0.977 393 Q CA 0.247 56.042 55.803 -0.013 0.000 0.934 393 Q CB -0.013 28.702 28.738 -0.039 0.000 0.988 393 Q HN 0.240 nan 8.270 nan 0.000 0.521 394 K N -0.745 119.664 120.400 0.016 0.000 3.125 394 K HA -0.178 4.142 4.320 0.000 0.000 0.268 394 K C -0.242 176.354 176.600 -0.006 0.000 1.078 394 K CA 0.267 56.565 56.287 0.018 0.000 0.775 394 K CB -1.853 30.654 32.500 0.010 0.000 1.253 394 K HN 0.283 nan 8.250 nan 0.000 0.486 395 A N 1.081 123.887 122.820 -0.022 0.000 2.507 395 A HA 0.084 4.404 4.320 0.000 0.000 0.235 395 A C 1.255 178.819 177.584 -0.033 0.000 1.070 395 A CA 0.234 52.251 52.037 -0.032 0.000 0.768 395 A CB 0.395 19.367 19.000 -0.047 0.000 1.011 395 A HN 0.245 nan 8.150 nan 0.000 0.502 396 K N 0.584 120.971 120.400 -0.021 0.000 2.202 396 K HA 0.268 4.588 4.320 0.000 0.000 0.201 396 K C 1.014 177.579 176.600 -0.057 0.000 1.051 396 K CA 1.414 57.679 56.287 -0.037 0.000 0.977 396 K CB -0.413 32.071 32.500 -0.028 0.000 0.792 396 K HN 0.785 nan 8.250 nan 0.000 0.469 397 A N 0.532 123.332 122.820 -0.034 0.000 3.042 397 A HA 0.785 5.106 4.320 0.000 0.000 0.229 397 A C -0.868 176.704 177.584 -0.020 0.000 1.185 397 A CA -0.469 51.535 52.037 -0.055 0.000 0.844 397 A CB 1.169 20.114 19.000 -0.091 0.000 1.403 397 A HN 0.161 nan 8.150 nan 0.000 0.555 398 I N 0.074 120.634 120.570 -0.015 0.000 2.559 398 I HA 0.206 4.376 4.170 0.000 0.000 0.281 398 I C -1.694 174.425 176.117 0.004 0.000 1.763 398 I CA -0.459 60.846 61.300 0.008 0.000 0.828 398 I CB -0.350 37.641 38.000 -0.015 0.000 1.699 398 I HN 0.470 nan 8.210 nan 0.000 0.477 399 I N 3.743 124.301 120.570 -0.019 0.000 2.741 399 I HA 0.092 4.262 4.170 0.000 0.000 0.288 399 I C 0.183 176.295 176.117 -0.007 0.000 1.192 399 I CA 0.576 61.847 61.300 -0.048 0.000 1.426 399 I CB 0.879 38.792 38.000 -0.144 0.000 1.367 399 I HN 0.237 nan 8.210 nan 0.000 0.563 400 V N 8.099 128.016 119.914 0.005 0.000 2.686 400 V HA 0.518 4.638 4.120 0.000 0.000 0.306 400 V C -0.870 175.236 176.094 0.020 0.000 1.065 400 V CA -0.748 61.561 62.300 0.016 0.000 0.894 400 V CB 1.813 33.652 31.823 0.028 0.000 1.004 400 V HN 0.474 nan 8.190 nan 0.000 0.424 401 L N 5.776 127.007 121.223 0.014 0.000 2.312 401 L HA 0.853 5.193 4.340 0.000 0.000 0.281 401 L C 0.426 177.317 176.870 0.034 0.000 1.070 401 L CA 0.817 55.669 54.840 0.020 0.000 0.805 401 L CB 1.396 43.455 42.059 0.001 0.000 1.174 401 L HN 0.869 nan 8.230 nan 0.000 0.434 402 S N 0.117 115.845 115.700 0.047 0.000 2.672 402 S HA 0.722 5.192 4.470 0.000 0.000 0.271 402 S C -0.015 174.622 174.600 0.062 0.000 1.171 402 S CA 0.106 58.340 58.200 0.056 0.000 0.817 402 S CB 1.587 64.827 63.200 0.066 0.000 1.150 402 S HN 0.656 nan 8.310 nan 0.000 0.478 403 T N 0.420 115.020 114.554 0.077 0.000 3.151 403 T HA 0.145 4.495 4.350 0.000 0.000 0.257 403 T C 1.040 175.826 174.700 0.144 0.000 0.872 403 T CA 0.353 62.503 62.100 0.084 0.000 0.873 403 T CB -0.143 68.768 68.868 0.072 0.000 1.272 403 T HN 0.406 nan 8.240 nan 0.000 0.543 404 S N 0.959 116.751 115.700 0.153 0.000 2.524 404 S HA 0.410 4.880 4.470 0.000 0.000 0.216 404 S C 1.891 176.668 174.600 0.294 0.000 0.987 404 S CA 0.405 58.726 58.200 0.201 0.000 0.909 404 S CB 0.038 63.304 63.200 0.111 0.000 0.781 404 S HN 0.823 nan 8.310 nan 0.000 0.521 405 G N 1.510 110.467 108.800 0.261 0.000 2.179 405 G HA2 -0.321 3.640 3.960 0.000 0.000 0.257 405 G HA3 -0.321 3.640 3.960 0.000 0.000 0.257 405 G C 0.656 175.613 174.900 0.095 0.000 1.010 405 G CA 0.906 46.209 45.100 0.338 0.000 0.736 405 G HN 0.468 nan 8.290 nan 0.000 0.513 406 T N 0.482 115.062 114.554 0.044 0.000 2.781 406 T HA -0.034 4.317 4.350 0.000 0.000 0.252 406 T C 2.669 177.336 174.700 -0.055 0.000 1.039 406 T CA 2.136 64.211 62.100 -0.041 0.000 1.147 406 T CB -0.510 68.356 68.868 -0.003 0.000 0.865 406 T HN 0.483 nan 8.240 nan 0.000 0.423 407 T N 2.799 117.351 114.554 -0.004 0.000 2.699 407 T HA -0.089 4.261 4.350 0.000 0.000 0.268 407 T C -0.548 174.154 174.700 0.003 0.000 1.036 407 T CA 1.345 63.449 62.100 0.006 0.000 1.147 407 T CB -1.419 67.462 68.868 0.022 0.000 0.862 407 T HN 0.422 nan 8.240 nan 0.000 0.446 408 P HA 0.029 nan 4.420 nan 0.000 0.227 408 P C 1.447 178.729 177.300 -0.029 0.000 1.161 408 P CA 0.866 63.986 63.100 0.034 0.000 0.788 408 P CB 0.033 31.790 31.700 0.096 0.000 0.822 409 R N -0.281 120.077 120.500 -0.238 0.000 2.073 409 R HA -0.052 4.288 4.340 0.000 0.000 0.229 409 R C 2.139 178.313 176.300 -0.209 0.000 1.120 409 R CA 0.878 56.662 56.100 -0.527 0.000 0.967 409 R CB -0.743 28.914 30.300 -1.071 0.000 0.862 409 R HN -0.021 nan 8.270 nan 0.000 0.436 410 L N 0.799 121.955 121.223 -0.111 0.000 2.017 410 L HA -0.137 4.204 4.340 0.000 0.000 0.208 410 L C 2.444 179.401 176.870 0.145 0.000 1.073 410 L CA 1.299 56.150 54.840 0.018 0.000 0.745 410 L CB -0.899 41.197 42.059 0.061 0.000 0.894 410 L HN 0.076 nan 8.230 nan 0.000 0.432 411 V N -1.453 118.535 119.914 0.123 0.000 2.332 411 V HA -0.302 3.818 4.120 0.000 0.000 0.248 411 V C 2.750 178.940 176.094 0.159 0.000 1.055 411 V CA 1.761 64.161 62.300 0.167 0.000 1.038 411 V CB -0.683 31.191 31.823 0.086 0.000 0.651 411 V HN 0.470 nan 8.190 nan 0.000 0.450 412 S N -0.521 115.232 115.700 0.088 0.000 2.365 412 S HA -0.324 4.146 4.470 0.000 0.000 0.225 412 S C 2.170 176.798 174.600 0.047 0.000 1.039 412 S CA 2.319 60.568 58.200 0.081 0.000 1.033 412 S CB -0.375 62.874 63.200 0.081 0.000 0.887 412 S HN 0.641 nan 8.310 nan 0.000 0.447 413 K N -0.705 119.676 120.400 -0.032 0.000 2.127 413 K HA -0.180 4.140 4.320 0.000 0.000 0.208 413 K C 0.903 177.334 176.600 -0.281 0.000 1.047 413 K CA 1.745 57.917 56.287 -0.191 0.000 0.927 413 K CB -0.310 31.994 32.500 -0.326 0.000 0.716 413 K HN 0.514 nan 8.250 nan 0.000 0.450 414 Y N 0.877 121.239 120.300 0.103 0.000 2.496 414 Y HA 0.175 4.726 4.550 0.000 0.000 0.313 414 Y C -0.086 175.943 175.900 0.216 0.000 1.184 414 Y CA -0.361 57.858 58.100 0.200 0.000 1.275 414 Y CB 0.002 38.620 38.460 0.264 0.000 1.103 414 Y HN -0.006 nan 8.280 nan 0.000 0.513 415 R N 1.618 122.245 120.500 0.211 0.000 2.403 415 R HA -0.186 4.154 4.340 0.000 0.000 0.234 415 R C -2.723 173.744 176.300 0.279 0.000 0.807 415 R CA -0.186 56.055 56.100 0.234 0.000 0.615 415 R CB -1.152 29.278 30.300 0.217 0.000 1.559 415 R HN 0.230 nan 8.270 nan 0.000 0.538 416 P HA 0.034 nan 4.420 nan 0.000 0.274 416 P C -0.667 176.598 177.300 -0.058 0.000 1.246 416 P CA -0.266 62.772 63.100 -0.104 0.000 0.795 416 P CB 0.465 32.072 31.700 -0.154 0.000 1.006 417 N N -0.366 118.143 118.700 -0.317 0.000 2.714 417 N HA 0.325 5.065 4.740 0.000 0.000 0.298 417 N C -0.419 174.909 175.510 -0.304 0.000 1.298 417 N CA -0.711 51.938 53.050 -0.669 0.000 1.007 417 N CB -0.634 37.246 38.487 -1.011 0.000 1.318 417 N HN 0.484 nan 8.380 nan 0.000 0.516 418 C N -2.729 116.480 119.300 -0.152 0.000 3.284 418 C HA 0.555 5.015 4.460 0.000 0.000 0.338 418 C C -3.069 171.917 174.990 -0.008 0.000 1.237 418 C CA -1.840 57.127 59.018 -0.084 0.000 1.276 418 C CB 1.088 28.769 27.740 -0.100 0.000 1.601 418 C HN 0.105 nan 8.230 nan 0.000 0.494 419 P HA 0.238 nan 4.420 nan 0.000 0.264 419 P C -0.474 176.850 177.300 0.039 0.000 1.183 419 P CA 0.513 63.589 63.100 -0.041 0.000 0.763 419 P CB 0.194 31.546 31.700 -0.578 0.000 0.807 420 I N 4.614 125.341 120.570 0.262 0.000 2.316 420 I HA 0.167 4.337 4.170 0.000 0.000 0.286 420 I C 0.258 176.486 176.117 0.184 0.000 1.107 420 I CA -0.630 60.771 61.300 0.169 0.000 1.219 420 I CB 0.102 38.197 38.000 0.158 0.000 1.455 420 I HN 0.113 nan 8.210 nan 0.000 0.498 421 I N 6.349 126.956 120.570 0.061 0.000 2.483 421 I HA 0.033 4.203 4.170 0.000 0.000 0.291 421 I C 0.003 176.154 176.117 0.058 0.000 1.112 421 I CA -0.059 61.269 61.300 0.047 0.000 1.350 421 I CB 0.231 38.169 38.000 -0.103 0.000 1.419 421 I HN 0.415 nan 8.210 nan 0.000 0.523 422 L N 8.795 130.080 121.223 0.103 0.000 2.257 422 L HA 0.433 4.774 4.340 0.000 0.000 0.290 422 L C -0.411 176.529 176.870 0.116 0.000 1.044 422 L CA -0.128 54.760 54.840 0.080 0.000 0.810 422 L CB 1.292 43.388 42.059 0.062 0.000 1.193 422 L HN 0.258 nan 8.230 nan 0.000 0.425 423 V N 4.865 124.837 119.914 0.097 0.000 2.407 423 V HA 0.618 4.738 4.120 0.000 0.000 0.278 423 V C 0.355 176.524 176.094 0.126 0.000 1.037 423 V CA -0.135 62.258 62.300 0.155 0.000 0.900 423 V CB 1.276 33.139 31.823 0.067 0.000 0.983 423 V HN 0.918 nan 8.190 nan 0.000 0.459 424 T N 4.234 118.895 114.554 0.177 0.000 2.843 424 T HA 0.477 4.827 4.350 0.000 0.000 0.302 424 T C 0.475 175.265 174.700 0.150 0.000 1.232 424 T CA -0.577 61.597 62.100 0.124 0.000 1.009 424 T CB 1.877 70.780 68.868 0.059 0.000 1.254 424 T HN 0.631 nan 8.240 nan 0.000 0.504 425 R N 0.305 120.867 120.500 0.103 0.000 2.250 425 R HA 0.265 4.605 4.340 0.000 0.000 0.194 425 R C 0.598 176.914 176.300 0.027 0.000 0.927 425 R CA -0.062 56.078 56.100 0.067 0.000 1.052 425 R CB 0.043 30.378 30.300 0.059 0.000 1.055 425 R HN 0.532 nan 8.270 nan 0.000 0.537 426 C N 4.105 123.419 119.300 0.024 0.000 2.627 426 C HA 0.185 4.645 4.460 0.000 0.000 0.404 426 C C -0.835 174.140 174.990 -0.025 0.000 1.340 426 C CA -1.897 57.124 59.018 0.005 0.000 1.758 426 C CB 0.866 28.613 27.740 0.011 0.000 2.501 426 C HN 0.315 nan 8.230 nan 0.000 0.588 427 P HA -0.099 nan 4.420 nan 0.000 0.218 427 P C 1.615 178.872 177.300 -0.072 0.000 1.152 427 P CA 1.129 64.214 63.100 -0.025 0.000 0.826 427 P CB 0.007 31.711 31.700 0.008 0.000 0.790 428 R N 0.179 120.656 120.500 -0.039 0.000 2.083 428 R HA -0.090 4.250 4.340 0.000 0.000 0.237 428 R C 2.348 178.337 176.300 -0.519 0.000 1.137 428 R CA 1.766 57.848 56.100 -0.030 0.000 0.951 428 R CB -0.785 29.604 30.300 0.148 0.000 0.851 428 R HN 0.087 nan 8.270 nan 0.000 0.434 429 A N 0.363 122.786 122.820 -0.663 0.000 1.969 429 A HA -0.058 4.262 4.320 0.000 0.000 0.218 429 A C 2.203 179.201 177.584 -0.977 0.000 1.169 429 A CA 1.505 52.701 52.037 -1.401 0.000 0.635 429 A CB -0.464 18.275 19.000 -0.435 0.000 0.810 429 A HN 0.482 nan 8.150 nan 0.000 0.445 430 A N -0.296 122.234 122.820 -0.483 0.000 2.121 430 A HA -0.082 4.238 4.320 0.000 0.000 0.218 430 A C 2.210 179.622 177.584 -0.286 0.000 1.154 430 A CA 1.212 53.063 52.037 -0.310 0.000 0.679 430 A CB -0.304 18.604 19.000 -0.153 0.000 0.795 430 A HN 0.588 nan 8.150 nan 0.000 0.458 431 R N -1.051 119.222 120.500 -0.379 0.000 2.087 431 R HA 0.051 4.391 4.340 0.000 0.000 0.216 431 R C 1.686 177.863 176.300 -0.205 0.000 1.114 431 R CA 1.276 57.180 56.100 -0.326 0.000 1.002 431 R CB -0.532 29.322 30.300 -0.745 0.000 0.903 431 R HN 0.691 nan 8.270 nan 0.000 0.445 432 F N 0.210 120.040 119.950 -0.201 0.000 2.811 432 F HA 0.315 4.842 4.527 0.000 0.000 0.301 432 F C 1.422 177.059 175.800 -0.272 0.000 1.151 432 F CA -0.352 57.556 58.000 -0.153 0.000 1.412 432 F CB -0.294 38.675 39.000 -0.052 0.000 1.113 432 F HN -0.256 nan 8.300 nan 0.000 0.579 433 S N -0.460 115.157 115.700 -0.138 0.000 2.603 433 S HA -0.030 4.440 4.470 0.000 0.000 0.220 433 S C 1.490 175.838 174.600 -0.420 0.000 0.967 433 S CA 0.077 58.102 58.200 -0.292 0.000 0.920 433 S CB -0.762 62.329 63.200 -0.181 0.000 0.773 433 S HN 0.566 nan 8.310 nan 0.000 0.529 434 H N 0.295 119.196 119.070 -0.281 0.000 2.556 434 H HA 0.174 4.730 4.556 0.000 0.000 0.268 434 H C 1.672 176.854 175.328 -0.244 0.000 0.996 434 H CA 0.290 56.197 56.048 -0.236 0.000 1.157 434 H CB 0.143 29.795 29.762 -0.184 0.000 1.355 434 H HN 0.341 nan 8.280 nan 0.000 0.597 435 L N 0.423 121.463 121.223 -0.305 0.000 2.131 435 L HA -0.078 4.262 4.340 0.000 0.000 0.206 435 L C 0.077 176.811 176.870 -0.227 0.000 1.087 435 L CA 0.541 55.198 54.840 -0.305 0.000 0.767 435 L CB 0.070 41.877 42.059 -0.419 0.000 0.917 435 L HN 0.144 nan 8.230 nan 0.000 0.441 436 Y N 0.450 120.765 120.300 0.025 0.000 2.365 436 Y HA 0.247 4.797 4.550 0.000 0.000 0.340 436 Y C 0.607 176.490 175.900 -0.028 0.000 1.016 436 Y CA -1.287 56.814 58.100 0.002 0.000 1.196 436 Y CB -0.165 38.305 38.460 0.016 0.000 1.167 436 Y HN -0.024 nan 8.280 nan 0.000 0.509 437 R N 1.608 122.172 120.500 0.107 0.000 2.538 437 R HA 0.221 4.561 4.340 0.000 0.000 0.282 437 R C 1.112 177.435 176.300 0.038 0.000 1.009 437 R CA 1.383 57.508 56.100 0.040 0.000 1.063 437 R CB -0.235 30.096 30.300 0.052 0.000 0.945 437 R HN 1.105 nan 8.270 nan 0.000 0.414 438 G N 2.406 111.175 108.800 -0.052 0.000 2.195 438 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 438 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 438 G C -0.077 174.771 174.900 -0.087 0.000 0.984 438 G CA 0.077 45.162 45.100 -0.025 0.000 0.633 438 G HN 0.533 nan 8.290 nan 0.000 0.525 439 V N 1.584 121.413 119.914 -0.142 0.000 2.455 439 V HA 0.553 4.673 4.120 0.000 0.000 0.273 439 V C 0.030 175.923 176.094 -0.335 0.000 1.045 439 V CA -0.043 62.206 62.300 -0.086 0.000 0.976 439 V CB 0.639 32.464 31.823 0.005 0.000 0.993 439 V HN 0.223 nan 8.190 nan 0.000 0.475 440 F N 6.761 126.630 119.950 -0.136 0.000 2.310 440 F HA 0.448 4.975 4.527 0.000 0.000 0.365 440 F C -2.110 173.528 175.800 -0.271 0.000 1.080 440 F CA -2.895 54.968 58.000 -0.227 0.000 1.187 440 F CB 0.593 39.505 39.000 -0.147 0.000 1.465 440 F HN 0.355 nan 8.300 nan 0.000 0.496 441 P HA 0.306 nan 4.420 nan 0.000 0.274 441 P C -0.913 176.080 177.300 -0.511 0.000 1.237 441 P CA -0.175 62.761 63.100 -0.273 0.000 0.793 441 P CB 0.821 32.310 31.700 -0.352 0.000 0.977 442 F N -0.749 119.199 119.950 -0.003 0.000 2.628 442 F HA 0.332 4.859 4.527 0.000 0.000 0.309 442 F C -0.554 175.399 175.800 0.255 0.000 1.108 442 F CA -0.934 57.119 58.000 0.088 0.000 0.971 442 F CB 1.712 40.684 39.000 -0.047 0.000 1.279 442 F HN 0.003 nan 8.300 nan 0.000 0.441 443 V N 4.790 124.983 119.914 0.465 0.000 2.394 443 V HA 0.589 4.709 4.120 0.000 0.000 0.282 443 V C -1.539 174.756 176.094 0.334 0.000 1.031 443 V CA -0.454 62.041 62.300 0.325 0.000 0.881 443 V CB 1.137 33.050 31.823 0.149 0.000 0.982 443 V HN 0.586 nan 8.190 nan 0.000 0.451 444 F N 7.556 127.456 119.950 -0.083 0.000 2.520 444 F HA 0.781 5.308 4.527 0.000 0.000 0.322 444 F C -0.212 175.426 175.800 -0.269 0.000 1.103 444 F CA -0.422 57.275 58.000 -0.505 0.000 0.926 444 F CB 1.622 40.231 39.000 -0.653 0.000 1.154 444 F HN 0.700 nan 8.300 nan 0.000 0.453 445 E N 4.357 123.974 120.200 -0.972 0.000 2.493 445 E HA 0.826 5.176 4.350 0.000 0.000 0.243 445 E C 0.212 176.334 176.600 -0.797 0.000 0.875 445 E CA 0.219 56.226 56.400 -0.655 0.000 0.872 445 E CB 0.666 30.144 29.700 -0.370 0.000 1.476 445 E HN 0.981 nan 8.360 nan 0.000 0.394 446 K N -1.966 118.191 120.400 -0.404 0.000 8.049 446 K HA 0.209 4.529 4.320 0.000 0.000 0.191 446 K C 0.875 177.384 176.600 -0.153 0.000 1.592 446 K CA 2.902 59.023 56.287 -0.276 0.000 0.930 446 K CB -3.133 29.166 32.500 -0.335 0.000 0.369 446 K HN 2.303 nan 8.250 nan 0.000 0.428 454 D N 1.462 121.868 120.400 0.010 0.000 2.323 454 D HA -0.024 4.616 4.640 0.000 0.000 0.239 454 D C 1.014 177.321 176.300 0.012 0.000 1.129 454 D CA 0.252 54.258 54.000 0.009 0.000 0.865 454 D CB 0.145 40.950 40.800 0.009 0.000 0.913 454 D HN 0.578 nan 8.370 nan 0.000 0.517 455 D N 0.164 120.573 120.400 0.015 0.000 2.479 455 D HA -0.126 4.514 4.640 0.000 0.000 0.221 455 D C 1.890 178.191 176.300 0.002 0.000 1.104 455 D CA 0.304 54.318 54.000 0.023 0.000 0.849 455 D CB -0.329 40.499 40.800 0.046 0.000 1.072 455 D HN 0.120 nan 8.370 nan 0.000 0.502 456 V N -0.344 119.563 119.914 -0.012 0.000 2.828 456 V HA -0.181 3.939 4.120 0.000 0.000 0.260 456 V C 1.738 177.787 176.094 -0.076 0.000 1.101 456 V CA 1.536 63.807 62.300 -0.048 0.000 1.123 456 V CB -0.909 30.897 31.823 -0.028 0.000 0.704 456 V HN -0.117 nan 8.190 nan 0.000 0.493 457 E N 1.804 121.977 120.200 -0.045 0.000 2.153 457 E HA -0.008 4.343 4.350 0.000 0.000 0.194 457 E C 2.302 178.855 176.600 -0.078 0.000 0.988 457 E CA 1.657 58.031 56.400 -0.043 0.000 0.811 457 E CB -0.766 28.926 29.700 -0.013 0.000 0.746 457 E HN 0.733 nan 8.360 nan 0.000 0.466 458 A N 1.190 123.958 122.820 -0.086 0.000 1.855 458 A HA -0.169 4.151 4.320 0.000 0.000 0.215 458 A C 2.046 179.434 177.584 -0.327 0.000 1.191 458 A CA 1.450 53.423 52.037 -0.108 0.000 0.613 458 A CB -0.364 18.642 19.000 0.010 0.000 0.829 458 A HN 0.106 nan 8.150 nan 0.000 0.442 459 R N -0.344 119.821 120.500 -0.558 0.000 2.105 459 R HA -0.091 4.250 4.340 0.000 0.000 0.239 459 R C 1.887 177.974 176.300 -0.356 0.000 1.135 459 R CA 1.621 57.226 56.100 -0.826 0.000 0.967 459 R CB -0.598 29.343 30.300 -0.599 0.000 0.861 459 R HN 0.579 nan 8.270 nan 0.000 0.442 460 I N 0.708 121.137 120.570 -0.236 0.000 2.546 460 I HA -0.196 3.974 4.170 0.000 0.000 0.255 460 I C 1.305 177.290 176.117 -0.219 0.000 1.163 460 I CA 1.209 62.392 61.300 -0.195 0.000 1.457 460 I CB -0.291 37.629 38.000 -0.134 0.000 1.092 460 I HN 0.222 nan 8.210 nan 0.000 0.434 461 N N -0.008 118.592 118.700 -0.166 0.000 2.446 461 N HA -0.083 4.657 4.740 0.000 0.000 0.179 461 N C 1.608 177.066 175.510 -0.088 0.000 1.054 461 N CA 0.322 53.295 53.050 -0.128 0.000 0.905 461 N CB 0.091 38.539 38.487 -0.065 0.000 0.973 461 N HN 0.157 nan 8.380 nan 0.000 0.448 462 F N 1.266 121.042 119.950 -0.290 0.000 2.074 462 F HA 0.107 4.634 4.527 0.000 0.000 0.293 462 F C 2.283 177.902 175.800 -0.303 0.000 1.116 462 F CA 1.371 59.220 58.000 -0.252 0.000 1.212 462 F CB -0.924 37.876 39.000 -0.333 0.000 0.998 462 F HN -0.062 nan 8.300 nan 0.000 0.471 463 G N 0.678 109.301 108.800 -0.296 0.000 2.442 463 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 463 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 463 G C 1.874 176.498 174.900 -0.461 0.000 1.141 463 G CA 1.250 46.087 45.100 -0.438 0.000 0.763 463 G HN 0.466 nan 8.290 nan 0.000 0.554 464 I N 0.144 120.480 120.570 -0.389 0.000 2.163 464 I HA -0.122 4.048 4.170 0.000 0.000 0.240 464 I C 2.659 178.589 176.117 -0.311 0.000 1.081 464 I CA 1.508 62.583 61.300 -0.375 0.000 1.353 464 I CB -0.255 37.521 38.000 -0.374 0.000 1.054 464 I HN 0.259 nan 8.210 nan 0.000 0.407 465 E N 1.079 121.113 120.200 -0.277 0.000 2.077 465 E HA -0.234 4.116 4.350 0.000 0.000 0.193 465 E C 2.070 178.481 176.600 -0.316 0.000 0.989 465 E CA 1.046 57.310 56.400 -0.227 0.000 0.800 465 E CB 0.192 29.799 29.700 -0.155 0.000 0.746 465 E HN 0.181 nan 8.360 nan 0.000 0.452 466 K N 0.044 120.117 120.400 -0.546 0.000 2.211 466 K HA -0.065 4.255 4.320 0.000 0.000 0.203 466 K C 1.822 178.030 176.600 -0.654 0.000 1.050 466 K CA 0.928 56.726 56.287 -0.816 0.000 0.945 466 K CB -0.154 31.402 32.500 -1.573 0.000 0.732 466 K HN 0.188 nan 8.250 nan 0.000 0.451 467 A N 1.243 123.757 122.820 -0.511 0.000 1.897 467 A HA -0.115 4.205 4.320 0.000 0.000 0.215 467 A C 2.061 179.543 177.584 -0.170 0.000 1.181 467 A CA 1.216 53.031 52.037 -0.370 0.000 0.620 467 A CB -0.210 18.590 19.000 -0.333 0.000 0.821 467 A HN 0.207 nan 8.150 nan 0.000 0.443 468 K N -0.106 120.198 120.400 -0.160 0.000 2.103 468 K HA -0.175 4.145 4.320 0.000 0.000 0.207 468 K C 1.857 178.445 176.600 -0.020 0.000 1.048 468 K CA 1.714 57.952 56.287 -0.081 0.000 0.930 468 K CB -0.166 32.280 32.500 -0.090 0.000 0.716 468 K HN 0.601 nan 8.250 nan 0.000 0.444 469 E N -0.410 119.790 120.200 -0.000 0.000 2.204 469 E HA -0.141 4.209 4.350 0.000 0.000 0.195 469 E C 1.087 177.752 176.600 0.109 0.000 0.990 469 E CA 0.846 57.279 56.400 0.055 0.000 0.821 469 E CB 0.022 29.767 29.700 0.073 0.000 0.750 469 E HN 0.203 nan 8.360 nan 0.000 0.477 470 F N -0.312 119.580 119.950 -0.095 0.000 2.765 470 F HA 0.230 4.757 4.527 0.000 0.000 0.302 470 F C 1.546 177.302 175.800 -0.073 0.000 1.111 470 F CA 0.520 58.483 58.000 -0.060 0.000 1.359 470 F CB 0.473 39.426 39.000 -0.078 0.000 1.097 470 F HN 0.010 nan 8.300 nan 0.000 0.577 471 G N 0.765 109.607 108.800 0.071 0.000 2.203 471 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 471 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 471 G C 1.163 176.063 174.900 -0.001 0.000 1.012 471 G CA 0.740 45.849 45.100 0.015 0.000 0.749 471 G HN 0.473 nan 8.290 nan 0.000 0.512 472 I N -1.421 119.137 120.570 -0.020 0.000 2.584 472 I HA 0.169 4.339 4.170 0.000 0.000 0.255 472 I C 0.904 176.978 176.117 -0.071 0.000 1.145 472 I CA 0.591 61.847 61.300 -0.074 0.000 1.462 472 I CB -0.020 37.877 38.000 -0.171 0.000 1.102 472 I HN 0.109 nan 8.210 nan 0.000 0.433 473 L N -0.069 121.113 121.223 -0.069 0.000 2.346 473 L HA 0.313 4.654 4.340 0.000 0.000 0.274 473 L C 0.380 177.229 176.870 -0.034 0.000 1.007 473 L CA 0.063 54.872 54.840 -0.051 0.000 0.818 473 L CB 1.684 43.699 42.059 -0.073 0.000 1.284 473 L HN -0.155 nan 8.230 nan 0.000 0.424 474 K N 1.414 121.803 120.400 -0.018 0.000 2.387 474 K HA 0.264 4.584 4.320 0.000 0.000 0.203 474 K C -0.818 175.778 176.600 -0.007 0.000 1.030 474 K CA -0.342 55.937 56.287 -0.013 0.000 1.099 474 K CB 0.261 32.755 32.500 -0.010 0.000 0.863 474 K HN 0.488 nan 8.250 nan 0.000 0.529 475 K N 0.437 120.836 120.400 -0.001 0.000 6.806 475 K HA -0.166 4.154 4.320 0.000 0.000 0.764 475 K C 0.027 176.635 176.600 0.012 0.000 2.469 475 K CA 0.559 56.851 56.287 0.009 0.000 1.793 475 K CB -1.028 31.471 32.500 -0.001 0.000 2.301 475 K HN 0.484 nan 8.250 nan 0.000 0.246 476 G N 2.765 111.578 108.800 0.022 0.000 2.212 476 G HA2 -0.246 3.714 3.960 0.000 0.000 0.255 476 G HA3 -0.246 3.714 3.960 0.000 0.000 0.255 476 G C 0.034 174.938 174.900 0.006 0.000 1.062 476 G CA 0.517 45.622 45.100 0.009 0.000 0.815 476 G HN 0.814 nan 8.290 nan 0.000 0.497 477 D N -0.875 119.538 120.400 0.021 0.000 2.525 477 D HA 0.586 5.227 4.640 0.000 0.000 0.261 477 D C 0.976 177.276 176.300 0.000 0.000 1.379 477 D CA 1.696 55.706 54.000 0.015 0.000 1.074 477 D CB 0.444 41.262 40.800 0.030 0.000 0.939 477 D HN 0.714 nan 8.370 nan 0.000 0.272 478 T N -0.608 113.958 114.554 0.021 0.000 3.814 478 T HA 0.257 4.607 4.350 0.000 0.000 0.398 478 T C -2.009 172.688 174.700 -0.006 0.000 0.937 478 T CA -0.739 61.325 62.100 -0.059 0.000 1.017 478 T CB -1.233 67.594 68.868 -0.068 0.000 1.297 478 T HN 0.229 nan 8.240 nan 0.000 0.431 479 Y N 2.407 122.672 120.300 -0.059 0.000 2.605 479 Y HA 0.915 5.466 4.550 0.000 0.000 0.343 479 Y C -1.369 174.493 175.900 -0.063 0.000 1.036 479 Y CA -1.376 56.683 58.100 -0.068 0.000 1.065 479 Y CB 1.251 39.665 38.460 -0.076 0.000 1.288 479 Y HN 0.353 nan 8.280 nan 0.000 0.481 480 V N 2.033 122.032 119.914 0.141 0.000 2.540 480 V HA 0.560 4.680 4.120 0.000 0.000 0.302 480 V C -0.471 175.712 176.094 0.149 0.000 1.035 480 V CA -0.630 61.702 62.300 0.053 0.000 0.873 480 V CB 1.344 33.156 31.823 -0.019 0.000 0.992 480 V HN 0.958 nan 8.190 nan 0.000 0.428 481 S N 4.682 120.462 115.700 0.134 0.000 2.745 481 S HA 0.843 5.314 4.470 0.000 0.000 0.292 481 S C -0.517 174.108 174.600 0.042 0.000 1.133 481 S CA -0.619 57.644 58.200 0.106 0.000 0.998 481 S CB 1.583 64.862 63.200 0.133 0.000 1.087 481 S HN 0.564 nan 8.310 nan 0.000 0.551 482 I N 1.453 122.040 120.570 0.027 0.000 2.722 482 I HA 0.468 4.639 4.170 0.000 0.000 0.292 482 I C -0.850 175.275 176.117 0.013 0.000 1.267 482 I CA -0.543 60.766 61.300 0.015 0.000 1.036 482 I CB 1.977 39.985 38.000 0.013 0.000 1.281 482 I HN 0.662 nan 8.210 nan 0.000 0.423 483 Q N 4.386 124.192 119.800 0.010 0.000 3.074 483 Q HA 0.370 4.710 4.340 0.000 0.000 0.329 483 Q C -1.584 174.420 176.000 0.008 0.000 0.839 483 Q CA -0.709 55.100 55.803 0.010 0.000 0.853 483 Q CB 1.310 30.052 28.738 0.007 0.000 1.474 483 Q HN 0.691 nan 8.270 nan 0.000 0.481 494 T N -0.070 114.483 114.554 -0.001 0.000 3.568 494 T HA 0.581 4.932 4.350 0.000 0.000 0.406 494 T C 0.478 175.175 174.700 -0.005 0.000 1.191 494 T CA -0.362 61.736 62.100 -0.003 0.000 1.041 494 T CB 0.483 69.350 68.868 -0.002 0.000 1.593 494 T HN 0.876 nan 8.240 nan 0.000 0.529 495 L N 0.047 121.265 121.223 -0.007 0.000 3.586 495 L HA 0.360 4.700 4.340 0.000 0.000 0.267 495 L C -1.227 175.633 176.870 -0.015 0.000 0.980 495 L CA -0.762 54.072 54.840 -0.011 0.000 1.199 495 L CB 1.532 43.580 42.059 -0.019 0.000 1.946 495 L HN 0.980 nan 8.230 nan 0.000 0.595 496 Q N 2.996 122.790 119.800 -0.009 0.000 2.293 496 Q HA 0.746 5.086 4.340 0.000 0.000 0.216 496 Q C -0.745 175.216 176.000 -0.065 0.000 1.003 496 Q CA 0.245 56.034 55.803 -0.023 0.000 0.995 496 Q CB 2.136 30.884 28.738 0.017 0.000 1.172 496 Q HN 0.544 nan 8.270 nan 0.000 0.518 497 V N 0.211 120.043 119.914 -0.137 0.000 5.308 497 V HA 0.190 4.310 4.120 0.000 0.000 0.871 497 V C -0.453 175.427 176.094 -0.358 0.000 2.476 497 V CA 0.406 62.576 62.300 -0.217 0.000 4.097 497 V CB 0.463 32.204 31.823 -0.135 0.000 0.799 497 V HN 0.706 nan 8.190 nan 0.000 0.647 498 S N 0.561 115.975 115.700 -0.477 0.000 2.612 498 S HA 0.445 4.915 4.470 0.000 0.000 0.253 498 S C 0.691 174.818 174.600 -0.788 0.000 1.346 498 S CA 0.836 58.737 58.200 -0.500 0.000 0.976 498 S CB 0.940 63.963 63.200 -0.295 0.000 0.949 498 S HN 0.717 nan 8.310 nan 0.000 0.584 499 T N 0.815 115.131 114.554 -0.397 0.000 2.937 499 T HA 0.557 4.907 4.350 0.000 0.000 0.283 499 T C -0.086 174.666 174.700 0.087 0.000 1.012 499 T CA -0.736 61.240 62.100 -0.207 0.000 0.997 499 T CB 1.127 69.941 68.868 -0.091 0.000 1.136 499 T HN 0.359 nan 8.240 nan 0.000 0.551 500 V N 0.000 120.007 119.914 0.155 0.000 2.409 500 V HA 0.000 4.120 4.120 0.000 0.000 0.244 500 V CA 0.000 62.413 62.300 0.188 0.000 1.235 500 V CB 0.000 31.898 31.823 0.124 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556