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 3ktt_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGADEERAET ARLSSFIGAI AIGDLVKSTL GPKGMDKILL SSGRDASLMV DATA SEQUENCE TNDGATILKN IGVDNPAAKV LVDMSRVQDD EVGDGTTSVT VLAAELLREA DATA SEQUENCE ESLIAKKIHP QTIIAGWREA TKAARQALLN SAVDHGSDEV KFRQDLMNIA DATA SEQUENCE GTTLSSKLLT HHKDHFTKLA VEAVLRLKGS GNLEAIHVIK KLGGSLADSY DATA SEQUENCE LDEGFLLDKK IGVNQPKRIE NAKILIANTG MDTDKIKIFG SRVRVDSTAK DATA SEQUENCE VAEIEHAEKE KMKEKVERIL KHGINCFINR QLIYNYPEQL FGAAGVMAIE DATA SEQUENCE HADFVGVERL ALVTGGEIAS TFDHPELVKL GSCKLIEEVM IGEDKLIHFS DATA SEQUENCE GVALGEACTI VLRGATQQIL DEAERSLHDA LCVLAQTVKD SRTVYGGGCS DATA SEQUENCE EMLMAHAVTQ LASRTPGKEA VAMESYAKAL RMLPTIIADN AGYDSADLVA DATA SEQUENCE QLRAAHSEGK TTAGLDMKEG TIGDMSVLGI TESFQVKRQV LLSAAEAAEV DATA SEQUENCE ILRVDNIIKA APR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 G N 0.021 108.822 108.800 0.001 0.000 3.042 2 G HA2 0.535 4.495 3.960 0.000 0.000 0.212 2 G HA3 0.535 4.495 3.960 0.000 0.000 0.212 2 G C 0.732 175.633 174.900 0.001 0.000 1.166 2 G CA 1.097 46.197 45.100 0.001 0.000 0.767 2 G HN 1.868 nan 8.290 nan 0.000 0.546 3 A N 0.887 123.707 122.820 0.001 0.000 2.567 3 A HA 0.304 4.624 4.320 0.000 0.000 0.240 3 A C -0.036 177.549 177.584 0.001 0.000 1.053 3 A CA 0.011 52.048 52.037 0.001 0.000 0.755 3 A CB 0.253 19.253 19.000 0.001 0.000 0.978 3 A HN 0.177 nan 8.150 nan 0.000 0.507 4 D N 1.982 122.383 120.400 0.002 0.000 2.339 4 D HA 0.245 4.885 4.640 0.000 0.000 0.241 4 D C -0.165 176.137 176.300 0.002 0.000 1.183 4 D CA 0.111 54.112 54.000 0.003 0.000 0.859 4 D CB 0.442 41.244 40.800 0.004 0.000 1.067 4 D HN 0.614 nan 8.370 nan 0.000 0.484 5 E N 3.313 123.515 120.200 0.002 0.000 2.187 5 E HA 0.343 4.693 4.350 0.000 0.000 0.268 5 E C -0.980 175.621 176.600 0.002 0.000 0.896 5 E CA -0.640 55.761 56.400 0.002 0.000 0.766 5 E CB 1.113 30.813 29.700 0.001 0.000 1.142 5 E HN 0.392 nan 8.360 nan 0.000 0.408 6 E N 3.492 123.694 120.200 0.003 0.000 2.266 6 E HA 0.489 4.839 4.350 0.000 0.000 0.268 6 E C -0.875 175.727 176.600 0.003 0.000 0.879 6 E CA -0.853 55.549 56.400 0.004 0.000 0.762 6 E CB 2.320 32.024 29.700 0.007 0.000 1.199 6 E HN 0.360 nan 8.360 nan 0.000 0.422 7 R N 1.201 121.702 120.500 0.002 0.000 2.795 7 R HA 0.741 5.081 4.340 0.000 0.000 0.275 7 R C -0.013 176.287 176.300 0.001 0.000 0.981 7 R CA -0.150 55.950 56.100 0.001 0.000 0.917 7 R CB 1.899 32.199 30.300 0.001 0.000 1.202 7 R HN 0.727 nan 8.270 nan 0.000 0.469 8 A N 1.441 124.262 122.820 0.000 0.000 5.382 8 A HA -0.331 3.989 4.320 0.000 0.000 0.307 8 A C 1.592 179.177 177.584 0.002 0.000 1.937 8 A CA 1.375 53.412 52.037 0.000 0.000 0.715 8 A CB -1.474 17.526 19.000 0.000 0.000 1.293 8 A HN 0.954 nan 8.150 nan 0.000 0.374 9 E N 0.670 120.868 120.200 -0.003 0.000 2.110 9 E HA -0.193 4.157 4.350 0.000 0.000 0.193 9 E C 1.920 178.516 176.600 -0.007 0.000 0.988 9 E CA 2.959 59.354 56.400 -0.009 0.000 0.804 9 E CB -1.682 28.006 29.700 -0.021 0.000 0.745 9 E HN 1.441 nan 8.360 nan 0.000 0.458 10 T N -0.503 114.049 114.554 -0.004 0.000 2.746 10 T HA 0.046 4.396 4.350 0.000 0.000 0.267 10 T C 2.211 176.918 174.700 0.013 0.000 1.039 10 T CA 1.820 63.920 62.100 0.000 0.000 1.142 10 T CB -0.520 68.348 68.868 0.000 0.000 0.866 10 T HN 0.294 nan 8.240 nan 0.000 0.444 11 A N 1.931 124.758 122.820 0.013 0.000 1.902 11 A HA -0.015 4.305 4.320 0.000 0.000 0.217 11 A C 2.528 180.133 177.584 0.034 0.000 1.181 11 A CA 1.694 53.742 52.037 0.018 0.000 0.623 11 A CB -0.821 18.186 19.000 0.010 0.000 0.818 11 A HN 0.565 nan 8.150 nan 0.000 0.443 12 R N -0.365 120.157 120.500 0.037 0.000 2.096 12 R HA -0.068 4.272 4.340 0.000 0.000 0.235 12 R C 2.112 178.482 176.300 0.115 0.000 1.127 12 R CA 1.482 57.622 56.100 0.067 0.000 0.968 12 R CB -0.394 29.939 30.300 0.055 0.000 0.861 12 R HN 0.575 nan 8.270 nan 0.000 0.440 13 L N 0.493 121.764 121.223 0.080 0.000 2.046 13 L HA -0.156 4.184 4.340 0.000 0.000 0.208 13 L C 1.957 178.920 176.870 0.155 0.000 1.077 13 L CA 1.723 56.631 54.840 0.114 0.000 0.747 13 L CB -0.251 41.824 42.059 0.026 0.000 0.896 13 L HN 0.222 nan 8.230 nan 0.000 0.432 14 S N -0.248 115.506 115.700 0.091 0.000 2.387 14 S HA -0.192 4.278 4.470 0.000 0.000 0.230 14 S C 1.962 176.609 174.600 0.079 0.000 1.035 14 S CA 1.715 59.958 58.200 0.072 0.000 1.014 14 S CB -0.238 62.987 63.200 0.043 0.000 0.836 14 S HN 0.558 nan 8.310 nan 0.000 0.466 15 S N 0.665 116.419 115.700 0.091 0.000 2.395 15 S HA 0.083 4.553 4.470 0.000 0.000 0.225 15 S C 1.468 176.118 174.600 0.082 0.000 1.027 15 S CA 0.490 58.733 58.200 0.073 0.000 0.965 15 S CB -0.348 62.896 63.200 0.074 0.000 0.812 15 S HN 0.531 nan 8.310 nan 0.000 0.482 16 F N 1.906 121.864 119.950 0.013 0.000 2.102 16 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 16 F C 1.944 177.749 175.800 0.009 0.000 1.105 16 F CA 0.980 58.988 58.000 0.013 0.000 1.239 16 F CB -0.296 38.711 39.000 0.011 0.000 0.991 16 F HN 0.115 nan 8.300 nan 0.000 0.474 17 I N 0.510 121.195 120.570 0.192 0.000 2.315 17 I HA -0.088 4.082 4.170 0.000 0.000 0.248 17 I C 2.501 178.616 176.117 -0.003 0.000 1.117 17 I CA 1.765 63.128 61.300 0.105 0.000 1.404 17 I CB -1.230 36.837 38.000 0.111 0.000 1.071 17 I HN 0.174 nan 8.210 nan 0.000 0.419 18 G N -0.168 108.627 108.800 -0.008 0.000 2.418 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 18 G C 1.748 176.613 174.900 -0.058 0.000 1.158 18 G CA 0.756 45.842 45.100 -0.023 0.000 0.771 18 G HN 0.572 nan 8.290 nan 0.000 0.545 19 A N 0.512 123.268 122.820 -0.107 0.000 1.930 19 A HA 0.080 4.400 4.320 0.000 0.000 0.217 19 A C 2.359 179.861 177.584 -0.137 0.000 1.175 19 A CA 1.312 53.273 52.037 -0.127 0.000 0.627 19 A CB -0.363 18.531 19.000 -0.177 0.000 0.815 19 A HN 0.411 nan 8.150 nan 0.000 0.443 20 I N -0.593 119.869 120.570 -0.179 0.000 2.226 20 I HA -0.221 3.950 4.170 0.000 0.000 0.245 20 I C 2.673 178.748 176.117 -0.070 0.000 1.100 20 I CA 1.276 62.493 61.300 -0.139 0.000 1.374 20 I CB -0.142 37.778 38.000 -0.133 0.000 1.057 20 I HN 0.333 nan 8.210 nan 0.000 0.413 21 A N 1.435 124.226 122.820 -0.048 0.000 1.902 21 A HA -0.216 4.104 4.320 0.000 0.000 0.217 21 A C 2.270 179.837 177.584 -0.028 0.000 1.181 21 A CA 1.940 53.961 52.037 -0.026 0.000 0.623 21 A CB -1.022 17.969 19.000 -0.014 0.000 0.818 21 A HN 0.695 nan 8.150 nan 0.000 0.443 22 I N -2.396 118.153 120.570 -0.035 0.000 2.315 22 I HA -0.034 4.136 4.170 0.000 0.000 0.248 22 I C 2.214 178.312 176.117 -0.032 0.000 1.117 22 I CA 1.591 62.873 61.300 -0.030 0.000 1.404 22 I CB -1.047 36.935 38.000 -0.031 0.000 1.071 22 I HN 0.149 nan 8.210 nan 0.000 0.419 23 G N 1.255 110.029 108.800 -0.043 0.000 2.422 23 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 23 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 23 G C 1.162 176.044 174.900 -0.031 0.000 1.146 23 G CA 1.120 46.195 45.100 -0.042 0.000 0.769 23 G HN 0.393 nan 8.290 nan 0.000 0.547 24 D N 0.443 120.827 120.400 -0.027 0.000 2.097 24 D HA -0.066 4.574 4.640 0.000 0.000 0.197 24 D C 2.608 178.899 176.300 -0.015 0.000 0.984 24 D CA 0.384 54.372 54.000 -0.019 0.000 0.826 24 D CB -0.213 40.578 40.800 -0.015 0.000 0.973 24 D HN 0.126 nan 8.370 nan 0.000 0.460 25 L N 0.922 122.137 121.223 -0.015 0.000 2.056 25 L HA -0.084 4.256 4.340 0.000 0.000 0.207 25 L C 2.729 179.592 176.870 -0.012 0.000 1.078 25 L CA 1.042 55.875 54.840 -0.012 0.000 0.749 25 L CB -1.465 40.587 42.059 -0.011 0.000 0.901 25 L HN 0.072 nan 8.230 nan 0.000 0.433 26 V N -0.334 119.571 119.914 -0.015 0.000 2.427 26 V HA -0.241 3.879 4.120 0.000 0.000 0.248 26 V C 2.573 178.659 176.094 -0.013 0.000 1.051 26 V CA 1.749 64.040 62.300 -0.014 0.000 1.048 26 V CB -1.033 30.779 31.823 -0.018 0.000 0.666 26 V HN 0.542 nan 8.190 nan 0.000 0.456 27 K N 2.880 123.270 120.400 -0.016 0.000 2.097 27 K HA -0.151 4.169 4.320 0.000 0.000 0.206 27 K C 2.239 178.834 176.600 -0.008 0.000 1.049 27 K CA 2.069 58.347 56.287 -0.014 0.000 0.933 27 K CB -0.891 31.598 32.500 -0.017 0.000 0.717 27 K HN 0.640 nan 8.250 nan 0.000 0.442 28 S N 0.377 116.073 115.700 -0.007 0.000 2.423 28 S HA -0.112 4.358 4.470 0.000 0.000 0.231 28 S C 1.835 176.435 174.600 0.000 0.000 1.014 28 S CA 1.437 59.635 58.200 -0.003 0.000 0.965 28 S CB -0.836 62.361 63.200 -0.004 0.000 0.785 28 S HN 0.401 nan 8.310 nan 0.000 0.495 29 T N 2.240 116.793 114.554 -0.001 0.000 2.995 29 T HA 0.207 4.557 4.350 0.000 0.000 0.269 29 T C 0.269 174.972 174.700 0.005 0.000 1.091 29 T CA 0.262 62.363 62.100 0.002 0.000 1.128 29 T CB -0.490 68.377 68.868 -0.001 0.000 0.891 29 T HN 0.223 nan 8.240 nan 0.000 0.492 30 L N 1.750 122.976 121.223 0.005 0.000 2.462 30 L HA 0.397 4.737 4.340 0.000 0.000 0.272 30 L C 1.502 178.381 176.870 0.015 0.000 1.166 30 L CA 0.707 55.552 54.840 0.008 0.000 0.880 30 L CB -0.974 41.088 42.059 0.005 0.000 1.142 30 L HN 0.360 nan 8.230 nan 0.000 0.473 31 G N 4.657 113.467 108.800 0.017 0.000 2.581 31 G HA2 -0.292 3.668 3.960 0.000 0.000 0.291 31 G HA3 -0.292 3.668 3.960 0.000 0.000 0.291 31 G C -1.569 173.348 174.900 0.027 0.000 1.277 31 G CA -0.025 45.089 45.100 0.022 0.000 0.959 31 G HN 0.537 nan 8.290 nan 0.000 0.554 32 P HA -0.011 nan 4.420 nan 0.000 0.216 32 P C 1.563 178.886 177.300 0.038 0.000 1.150 32 P CA 2.110 65.232 63.100 0.037 0.000 0.837 32 P CB -0.081 31.644 31.700 0.041 0.000 0.786 33 K N -0.830 119.593 120.400 0.039 0.000 2.444 33 K HA 0.203 4.523 4.320 0.000 0.000 0.193 33 K C 1.198 177.813 176.600 0.025 0.000 1.024 33 K CA -0.094 56.215 56.287 0.037 0.000 1.077 33 K CB -0.739 31.790 32.500 0.048 0.000 0.833 33 K HN 0.054 nan 8.250 nan 0.000 0.517 34 G N 0.501 109.314 108.800 0.021 0.000 2.664 34 G HA2 0.291 4.251 3.960 0.000 0.000 0.242 34 G HA3 0.291 4.251 3.960 0.000 0.000 0.242 34 G C -0.408 174.500 174.900 0.013 0.000 1.225 34 G CA -0.270 44.839 45.100 0.015 0.000 0.849 34 G HN 0.027 nan 8.290 nan 0.000 0.581 35 M N -0.030 119.575 119.600 0.007 0.000 2.644 35 M HA 0.384 4.864 4.480 0.000 0.000 0.304 35 M C -1.044 175.258 176.300 0.003 0.000 1.215 35 M CA -0.635 54.668 55.300 0.005 0.000 0.871 35 M CB 2.487 35.088 32.600 0.002 0.000 1.740 35 M HN 0.328 nan 8.290 nan 0.000 0.464 36 D N 1.426 121.828 120.400 0.003 0.000 2.175 36 D HA 0.586 5.226 4.640 0.000 0.000 0.248 36 D C -0.690 175.609 176.300 -0.002 0.000 1.047 36 D CA -0.301 53.699 54.000 0.001 0.000 0.883 36 D CB 1.058 41.859 40.800 0.003 0.000 1.180 36 D HN 0.143 nan 8.370 nan 0.000 0.438 37 K N 1.096 121.494 120.400 -0.003 0.000 2.328 37 K HA 0.619 4.939 4.320 0.000 0.000 0.246 37 K C -0.676 175.921 176.600 -0.005 0.000 0.955 37 K CA -0.977 55.307 56.287 -0.004 0.000 0.817 37 K CB 1.874 34.371 32.500 -0.005 0.000 1.208 37 K HN 0.450 nan 8.250 nan 0.000 0.432 38 I N -1.258 119.309 120.570 -0.005 0.000 2.433 38 I HA 0.504 4.674 4.170 0.000 0.000 0.292 38 I C -0.765 175.349 176.117 -0.005 0.000 1.001 38 I CA -0.619 60.678 61.300 -0.005 0.000 1.119 38 I CB 1.129 39.126 38.000 -0.004 0.000 1.289 38 I HN 0.343 nan 8.210 nan 0.000 0.438 39 L N 6.450 127.670 121.223 -0.005 0.000 2.343 39 L HA 0.516 4.857 4.340 0.000 0.000 0.278 39 L C -0.894 175.973 176.870 -0.005 0.000 0.996 39 L CA -0.695 54.141 54.840 -0.005 0.000 0.831 39 L CB 1.726 43.781 42.059 -0.006 0.000 1.232 39 L HN 0.587 nan 8.230 nan 0.000 0.413 40 L N 3.118 124.339 121.223 -0.004 0.000 2.307 40 L HA 0.662 5.002 4.340 0.000 0.000 0.284 40 L C -0.591 176.277 176.870 -0.003 0.000 1.023 40 L CA 0.373 55.211 54.840 -0.003 0.000 0.810 40 L CB 1.807 43.865 42.059 -0.003 0.000 1.231 40 L HN 0.668 nan 8.230 nan 0.000 0.423 41 S N 2.910 118.608 115.700 -0.003 0.000 2.599 41 S HA 0.562 5.032 4.470 0.000 0.000 0.287 41 S C -0.556 174.042 174.600 -0.002 0.000 1.105 41 S CA -0.330 57.868 58.200 -0.003 0.000 0.899 41 S CB 1.916 65.114 63.200 -0.003 0.000 1.100 41 S HN 0.842 nan 8.310 nan 0.000 0.482 42 S N 1.249 116.947 115.700 -0.002 0.000 2.655 42 S HA 0.622 5.092 4.470 0.000 0.000 0.265 42 S C 0.740 175.339 174.600 -0.001 0.000 1.240 42 S CA 0.012 58.211 58.200 -0.001 0.000 0.986 42 S CB 0.120 63.319 63.200 -0.001 0.000 0.985 42 S HN 1.094 nan 8.310 nan 0.000 0.562 43 G N 1.213 110.012 108.800 -0.001 0.000 2.391 43 G HA2 0.258 4.218 3.960 0.000 0.000 0.234 43 G HA3 0.258 4.218 3.960 0.000 0.000 0.234 43 G C -0.680 174.219 174.900 -0.001 0.000 1.284 43 G CA -0.315 44.785 45.100 -0.001 0.000 0.873 43 G HN 0.648 nan 8.290 nan 0.000 0.549 44 R N 2.038 122.537 120.500 -0.002 0.000 2.419 44 R HA 0.332 4.672 4.340 0.000 0.000 0.305 44 R C -0.720 175.579 176.300 -0.002 0.000 1.242 44 R CA -0.094 56.005 56.100 -0.002 0.000 1.105 44 R CB 0.436 30.735 30.300 -0.002 0.000 1.116 44 R HN 0.404 nan 8.270 nan 0.000 0.523 45 D N 1.240 121.639 120.400 -0.002 0.000 2.764 45 D HA 0.153 4.793 4.640 0.000 0.000 0.227 45 D C 0.117 176.416 176.300 -0.002 0.000 1.347 45 D CA -0.366 53.632 54.000 -0.003 0.000 0.953 45 D CB 2.121 42.919 40.800 -0.003 0.000 1.476 45 D HN 0.359 nan 8.370 nan 0.000 0.585 46 A N 1.953 124.772 122.820 -0.002 0.000 1.929 46 A HA 0.084 4.404 4.320 0.000 0.000 0.216 46 A C 1.105 178.689 177.584 -0.001 0.000 1.176 46 A CA 1.842 53.878 52.037 -0.001 0.000 0.628 46 A CB 0.124 19.123 19.000 -0.001 0.000 0.816 46 A HN 0.608 nan 8.150 nan 0.000 0.444 47 S N -2.987 112.712 115.700 -0.002 0.000 3.047 47 S HA 0.548 5.018 4.470 0.000 0.000 0.308 47 S C -1.647 172.951 174.600 -0.003 0.000 1.245 47 S CA -0.714 57.485 58.200 -0.002 0.000 1.109 47 S CB -0.020 63.180 63.200 -0.001 0.000 1.417 47 S HN 0.255 nan 8.310 nan 0.000 0.555 48 L N 2.020 123.241 121.223 -0.003 0.000 2.262 48 L HA 0.580 4.920 4.340 0.000 0.000 0.288 48 L C -0.284 176.584 176.870 -0.004 0.000 1.035 48 L CA -0.217 54.621 54.840 -0.004 0.000 0.820 48 L CB 1.033 43.090 42.059 -0.003 0.000 1.204 48 L HN 0.620 nan 8.230 nan 0.000 0.424 49 M N 3.816 123.412 119.600 -0.006 0.000 2.135 49 M HA 0.229 4.709 4.480 0.000 0.000 0.345 49 M C -0.289 176.007 176.300 -0.008 0.000 1.340 49 M CA -0.252 55.043 55.300 -0.008 0.000 1.162 49 M CB 1.247 33.841 32.600 -0.010 0.000 1.570 49 M HN 0.308 nan 8.290 nan 0.000 0.454 50 V N 5.803 125.713 119.914 -0.007 0.000 2.530 50 V HA 0.443 4.563 4.120 0.000 0.000 0.282 50 V C -0.211 175.878 176.094 -0.009 0.000 1.048 50 V CA 0.423 62.719 62.300 -0.007 0.000 0.997 50 V CB 1.300 33.120 31.823 -0.004 0.000 0.987 50 V HN 0.920 nan 8.190 nan 0.000 0.477 51 T N 6.592 121.141 114.554 -0.008 0.000 2.937 51 T HA 0.266 4.616 4.350 0.000 0.000 0.297 51 T C 0.796 175.492 174.700 -0.007 0.000 0.991 51 T CA -0.434 61.660 62.100 -0.010 0.000 0.990 51 T CB 1.228 70.088 68.868 -0.012 0.000 0.991 51 T HN 0.758 nan 8.240 nan 0.000 0.440 52 N N 1.827 120.523 118.700 -0.007 0.000 2.216 52 N HA -0.079 4.661 4.740 0.000 0.000 0.183 52 N C 0.245 175.754 175.510 -0.001 0.000 1.017 52 N CA 0.693 53.741 53.050 -0.003 0.000 0.861 52 N CB 0.245 38.731 38.487 -0.003 0.000 0.986 52 N HN 0.598 nan 8.380 nan 0.000 0.428 53 D N -0.358 120.040 120.400 -0.002 0.000 2.348 53 D HA 0.114 4.754 4.640 0.000 0.000 0.253 53 D C 1.141 177.440 176.300 -0.003 0.000 1.161 53 D CA -0.007 53.993 54.000 0.001 0.000 0.876 53 D CB 1.232 42.034 40.800 0.003 0.000 1.160 53 D HN 0.244 nan 8.370 nan 0.000 0.459 54 G N 3.125 111.924 108.800 -0.001 0.000 2.408 54 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 54 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 54 G C 1.388 176.284 174.900 -0.006 0.000 1.150 54 G CA 0.858 45.955 45.100 -0.004 0.000 0.776 54 G HN 0.617 nan 8.290 nan 0.000 0.542 55 A N 0.472 123.290 122.820 -0.004 0.000 1.933 55 A HA -0.024 4.296 4.320 0.000 0.000 0.218 55 A C 2.526 180.102 177.584 -0.013 0.000 1.175 55 A CA 2.442 54.476 52.037 -0.005 0.000 0.628 55 A CB -0.943 18.058 19.000 0.001 0.000 0.814 55 A HN 0.295 nan 8.150 nan 0.000 0.444 56 T N 0.318 114.860 114.554 -0.019 0.000 2.684 56 T HA -0.139 4.211 4.350 0.000 0.000 0.267 56 T C 1.853 176.539 174.700 -0.024 0.000 1.036 56 T CA 1.380 63.462 62.100 -0.031 0.000 1.148 56 T CB -0.299 68.547 68.868 -0.036 0.000 0.863 56 T HN 0.364 nan 8.240 nan 0.000 0.436 57 I N 1.336 121.896 120.570 -0.018 0.000 2.226 57 I HA -0.089 4.081 4.170 0.000 0.000 0.245 57 I C 1.986 178.096 176.117 -0.013 0.000 1.100 57 I CA 1.263 62.554 61.300 -0.015 0.000 1.374 57 I CB -0.850 37.143 38.000 -0.012 0.000 1.057 57 I HN 0.179 nan 8.210 nan 0.000 0.413 58 L N 0.673 121.889 121.223 -0.012 0.000 2.042 58 L HA -0.211 4.129 4.340 0.000 0.000 0.210 58 L C 2.540 179.404 176.870 -0.010 0.000 1.076 58 L CA 1.550 56.384 54.840 -0.010 0.000 0.749 58 L CB -1.471 40.583 42.059 -0.008 0.000 0.893 58 L HN 0.240 nan 8.230 nan 0.000 0.432 59 K N 0.129 120.521 120.400 -0.013 0.000 2.097 59 K HA -0.120 4.200 4.320 0.000 0.000 0.206 59 K C 1.809 178.400 176.600 -0.014 0.000 1.049 59 K CA 0.867 57.146 56.287 -0.014 0.000 0.933 59 K CB -0.400 32.088 32.500 -0.020 0.000 0.717 59 K HN 0.354 nan 8.250 nan 0.000 0.442 60 N N 0.441 119.131 118.700 -0.016 0.000 2.188 60 N HA -0.111 4.629 4.740 0.000 0.000 0.184 60 N C 0.572 176.076 175.510 -0.011 0.000 1.018 60 N CA 0.616 53.657 53.050 -0.015 0.000 0.858 60 N CB 0.043 38.521 38.487 -0.016 0.000 0.989 60 N HN 0.125 nan 8.380 nan 0.000 0.426 61 I N -0.968 119.596 120.570 -0.009 0.000 2.608 61 I HA 0.502 4.672 4.170 0.000 0.000 0.295 61 I C -0.272 175.841 176.117 -0.006 0.000 1.049 61 I CA -0.824 60.471 61.300 -0.007 0.000 1.063 61 I CB 2.070 40.066 38.000 -0.007 0.000 1.248 61 I HN -0.033 nan 8.210 nan 0.000 0.424 62 G N 5.623 114.420 108.800 -0.004 0.000 4.106 62 G HA2 0.428 4.388 3.960 0.000 0.000 0.344 62 G HA3 0.428 4.388 3.960 0.000 0.000 0.344 62 G C 0.541 175.439 174.900 -0.002 0.000 1.477 62 G CA -0.261 44.837 45.100 -0.003 0.000 1.068 62 G HN 0.511 nan 8.290 nan 0.000 0.488 63 V N 1.072 120.985 119.914 -0.002 0.000 2.261 63 V HA 0.000 4.121 4.120 0.000 0.000 0.246 63 V C 1.347 177.441 176.094 -0.000 0.000 1.047 63 V CA 2.223 64.522 62.300 -0.002 0.000 1.015 63 V CB -0.458 31.364 31.823 -0.002 0.000 0.642 63 V HN 0.754 nan 8.190 nan 0.000 0.446 64 D N -1.804 118.597 120.400 0.001 0.000 2.732 64 D HA 0.137 4.777 4.640 0.000 0.000 0.292 64 D C 0.513 176.815 176.300 0.003 0.000 1.135 64 D CA -0.179 53.822 54.000 0.002 0.000 1.071 64 D CB 0.020 40.822 40.800 0.003 0.000 1.457 64 D HN 0.146 nan 8.370 nan 0.000 0.547 65 N N -1.440 117.263 118.700 0.005 0.000 2.272 65 N HA -0.012 4.728 4.740 0.000 0.000 0.185 65 N C -1.829 173.686 175.510 0.007 0.000 1.014 65 N CA 0.449 53.502 53.050 0.006 0.000 0.870 65 N CB -1.672 36.819 38.487 0.006 0.000 0.975 65 N HN 0.215 nan 8.380 nan 0.000 0.433 66 P HA 0.156 nan 4.420 nan 0.000 0.268 66 P C -0.585 176.719 177.300 0.008 0.000 1.205 66 P CA -0.050 63.057 63.100 0.011 0.000 0.771 66 P CB 0.990 32.697 31.700 0.013 0.000 0.858 67 A N 2.493 125.319 122.820 0.009 0.000 2.407 67 A HA 0.540 4.861 4.320 0.000 0.000 0.248 67 A C 0.919 178.505 177.584 0.004 0.000 1.082 67 A CA 0.693 52.733 52.037 0.006 0.000 0.785 67 A CB -0.271 18.733 19.000 0.007 0.000 1.020 67 A HN 0.643 nan 8.150 nan 0.000 0.489 68 A N 1.024 123.845 122.820 0.001 0.000 2.412 68 A HA 0.019 4.339 4.320 0.000 0.000 0.218 68 A C 1.447 179.030 177.584 -0.002 0.000 2.874 68 A CA 0.787 52.823 52.037 -0.001 0.000 1.545 68 A CB -1.172 17.826 19.000 -0.004 0.000 0.293 68 A HN 0.787 nan 8.150 nan 0.000 0.533 69 K N 1.271 121.670 120.400 -0.002 0.000 2.103 69 K HA -0.147 4.174 4.320 0.000 0.000 0.207 69 K C 1.873 178.472 176.600 -0.001 0.000 1.048 69 K CA 2.407 58.692 56.287 -0.002 0.000 0.930 69 K CB -0.376 32.123 32.500 -0.002 0.000 0.716 69 K HN 0.899 nan 8.250 nan 0.000 0.444 70 V N -0.325 119.589 119.914 -0.001 0.000 2.343 70 V HA -0.214 3.906 4.120 0.000 0.000 0.247 70 V C 2.198 178.293 176.094 0.001 0.000 1.051 70 V CA 1.762 64.062 62.300 -0.000 0.000 1.036 70 V CB -0.870 30.952 31.823 -0.001 0.000 0.654 70 V HN 0.386 nan 8.190 nan 0.000 0.451 71 L N 0.025 121.249 121.223 0.002 0.000 2.017 71 L HA -0.116 4.224 4.340 0.000 0.000 0.208 71 L C 2.597 179.469 176.870 0.004 0.000 1.073 71 L CA 2.075 56.918 54.840 0.004 0.000 0.745 71 L CB -0.224 41.837 42.059 0.003 0.000 0.894 71 L HN 0.261 nan 8.230 nan 0.000 0.432 72 V N 0.222 120.136 119.914 0.000 0.000 2.332 72 V HA -0.325 3.795 4.120 0.000 0.000 0.248 72 V C 2.269 178.364 176.094 0.000 0.000 1.055 72 V CA 2.148 64.447 62.300 -0.001 0.000 1.038 72 V CB -0.728 31.093 31.823 -0.004 0.000 0.651 72 V HN 0.572 nan 8.190 nan 0.000 0.450 73 D N -0.568 119.833 120.400 0.001 0.000 2.144 73 D HA -0.201 4.439 4.640 0.000 0.000 0.199 73 D C 2.098 178.401 176.300 0.005 0.000 0.984 73 D CA 1.173 55.174 54.000 0.002 0.000 0.834 73 D CB -0.190 40.611 40.800 0.001 0.000 0.955 73 D HN 0.242 nan 8.370 nan 0.000 0.465 74 M N 0.140 119.744 119.600 0.008 0.000 2.159 74 M HA -0.140 4.340 4.480 0.000 0.000 0.263 74 M C 2.110 178.418 176.300 0.013 0.000 1.063 74 M CA 1.211 56.518 55.300 0.011 0.000 1.110 74 M CB -0.821 31.788 32.600 0.014 0.000 1.374 74 M HN 0.023 nan 8.290 nan 0.000 0.411 75 S N 0.286 115.993 115.700 0.012 0.000 2.420 75 S HA -0.219 4.251 4.470 0.000 0.000 0.237 75 S C 1.995 176.605 174.600 0.016 0.000 1.023 75 S CA 1.739 59.947 58.200 0.013 0.000 0.991 75 S CB -0.494 62.712 63.200 0.009 0.000 0.792 75 S HN 0.665 nan 8.310 nan 0.000 0.488 76 R N 0.222 120.731 120.500 0.014 0.000 2.081 76 R HA -0.050 4.290 4.340 0.000 0.000 0.235 76 R C 2.238 178.553 176.300 0.025 0.000 1.131 76 R CA 1.739 57.850 56.100 0.018 0.000 0.960 76 R CB -0.763 29.544 30.300 0.012 0.000 0.856 76 R HN 0.384 nan 8.270 nan 0.000 0.436 77 V N 0.964 120.891 119.914 0.022 0.000 2.407 77 V HA -0.247 3.873 4.120 0.000 0.000 0.248 77 V C 2.313 178.423 176.094 0.027 0.000 1.055 77 V CA 2.407 64.722 62.300 0.025 0.000 1.049 77 V CB -0.245 31.590 31.823 0.021 0.000 0.662 77 V HN 0.547 nan 8.190 nan 0.000 0.455 78 Q N 0.519 120.334 119.800 0.025 0.000 2.135 78 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 78 Q C 1.823 177.839 176.000 0.027 0.000 0.981 78 Q CA 2.632 58.450 55.803 0.024 0.000 0.856 78 Q CB -0.749 28.001 28.738 0.020 0.000 0.902 78 Q HN 0.746 nan 8.270 nan 0.000 0.425 79 D N -0.407 120.012 120.400 0.032 0.000 2.178 79 D HA -0.145 4.495 4.640 0.000 0.000 0.202 79 D C 1.321 177.650 176.300 0.047 0.000 0.974 79 D CA 1.318 55.343 54.000 0.042 0.000 0.841 79 D CB -0.393 40.440 40.800 0.055 0.000 0.953 79 D HN 0.412 nan 8.370 nan 0.000 0.478 80 D N -0.209 120.219 120.400 0.047 0.000 2.117 80 D HA -0.140 4.500 4.640 0.000 0.000 0.198 80 D C 1.756 178.075 176.300 0.033 0.000 0.982 80 D CA 1.025 55.053 54.000 0.046 0.000 0.828 80 D CB 0.033 40.859 40.800 0.043 0.000 0.967 80 D HN 0.090 nan 8.370 nan 0.000 0.464 81 E N -0.238 119.981 120.200 0.031 0.000 2.072 81 E HA -0.052 4.298 4.350 0.000 0.000 0.191 81 E C 1.626 178.243 176.600 0.028 0.000 0.985 81 E CA 0.634 57.051 56.400 0.028 0.000 0.801 81 E CB 0.038 29.756 29.700 0.031 0.000 0.750 81 E HN 0.331 nan 8.360 nan 0.000 0.452 82 V N -2.278 117.653 119.914 0.027 0.000 5.804 82 V HA 0.570 4.690 4.120 0.000 0.000 0.088 82 V C 0.429 176.538 176.094 0.024 0.000 0.886 82 V CA 0.722 63.036 62.300 0.024 0.000 1.231 82 V CB 0.919 32.756 31.823 0.024 0.000 2.101 82 V HN 0.259 nan 8.190 nan 0.000 0.525 83 G N -0.397 108.417 108.800 0.023 0.000 3.255 83 G HA2 0.540 4.500 3.960 0.000 0.000 0.161 83 G HA3 0.540 4.500 3.960 0.000 0.000 0.161 83 G C -0.643 174.272 174.900 0.025 0.000 1.173 83 G CA 1.028 46.145 45.100 0.028 0.000 1.106 83 G HN 1.696 nan 8.290 nan 0.000 0.650 84 D N -1.912 118.500 120.400 0.020 0.000 9.601 84 D HA -0.022 4.618 4.640 0.000 0.000 0.351 84 D C 1.253 177.560 176.300 0.012 0.000 2.917 84 D CA 1.801 55.812 54.000 0.019 0.000 2.218 84 D CB -1.010 39.808 40.800 0.030 0.000 1.166 84 D HN 1.448 nan 8.370 nan 0.000 1.105 85 G N -0.514 108.292 108.800 0.010 0.000 2.421 85 G HA2 0.139 4.099 3.960 0.000 0.000 0.216 85 G HA3 0.139 4.099 3.960 0.000 0.000 0.216 85 G C 0.944 175.852 174.900 0.013 0.000 1.171 85 G CA 2.056 47.164 45.100 0.013 0.000 0.775 85 G HN 1.389 nan 8.290 nan 0.000 0.543 86 T N -1.489 113.071 114.554 0.009 0.000 2.863 86 T HA 0.516 4.866 4.350 0.000 0.000 0.285 86 T C -0.058 174.644 174.700 0.004 0.000 1.009 86 T CA -0.064 62.041 62.100 0.008 0.000 0.989 86 T CB 1.714 70.588 68.868 0.009 0.000 1.004 86 T HN 0.304 nan 8.240 nan 0.000 0.455 87 T N 0.847 115.402 114.554 0.003 0.000 2.916 87 T HA 0.447 4.797 4.350 0.000 0.000 0.303 87 T C 0.625 175.322 174.700 -0.006 0.000 1.025 87 T CA -0.314 61.786 62.100 -0.001 0.000 1.142 87 T CB 0.618 69.485 68.868 -0.002 0.000 0.947 87 T HN 0.721 nan 8.240 nan 0.000 0.544 88 S N 0.988 116.682 115.700 -0.010 0.000 2.302 88 S HA 0.004 4.474 4.470 0.000 0.000 0.258 88 S C 1.949 176.536 174.600 -0.022 0.000 0.957 88 S CA 0.247 58.437 58.200 -0.017 0.000 1.330 88 S CB -0.498 62.692 63.200 -0.017 0.000 0.982 88 S HN 0.884 nan 8.310 nan 0.000 0.459 89 V N 1.495 121.399 119.914 -0.017 0.000 2.343 89 V HA -0.132 3.988 4.120 0.000 0.000 0.247 89 V C 1.946 178.030 176.094 -0.017 0.000 1.051 89 V CA 2.546 64.837 62.300 -0.014 0.000 1.036 89 V CB -1.821 30.000 31.823 -0.003 0.000 0.654 89 V HN 0.451 nan 8.190 nan 0.000 0.451 90 T N 0.856 115.401 114.554 -0.016 0.000 2.746 90 T HA -0.103 4.247 4.350 0.000 0.000 0.267 90 T C 2.020 176.699 174.700 -0.034 0.000 1.039 90 T CA 1.864 63.953 62.100 -0.019 0.000 1.142 90 T CB -0.395 68.462 68.868 -0.017 0.000 0.866 90 T HN 0.417 nan 8.240 nan 0.000 0.444 91 V N 1.376 121.267 119.914 -0.039 0.000 2.343 91 V HA -0.118 4.002 4.120 0.000 0.000 0.247 91 V C 2.429 178.482 176.094 -0.068 0.000 1.051 91 V CA 1.343 63.612 62.300 -0.051 0.000 1.036 91 V CB -0.740 31.055 31.823 -0.046 0.000 0.654 91 V HN 0.308 nan 8.190 nan 0.000 0.451 92 L N 0.611 121.792 121.223 -0.070 0.000 2.046 92 L HA -0.092 4.248 4.340 0.000 0.000 0.208 92 L C 2.641 179.447 176.870 -0.107 0.000 1.077 92 L CA 2.183 56.962 54.840 -0.102 0.000 0.747 92 L CB -1.263 40.730 42.059 -0.109 0.000 0.896 92 L HN 0.281 nan 8.230 nan 0.000 0.432 93 A N -0.519 122.263 122.820 -0.064 0.000 1.902 93 A HA -0.162 4.159 4.320 0.000 0.000 0.217 93 A C 2.522 180.075 177.584 -0.053 0.000 1.181 93 A CA 1.786 53.801 52.037 -0.036 0.000 0.623 93 A CB -0.917 18.087 19.000 0.006 0.000 0.818 93 A HN 0.383 nan 8.150 nan 0.000 0.443 94 A N 0.882 123.658 122.820 -0.072 0.000 1.902 94 A HA -0.201 4.119 4.320 0.000 0.000 0.217 94 A C 1.982 179.485 177.584 -0.135 0.000 1.181 94 A CA 1.728 53.702 52.037 -0.106 0.000 0.623 94 A CB -0.675 18.258 19.000 -0.112 0.000 0.818 94 A HN 0.791 nan 8.150 nan 0.000 0.443 95 E N 0.699 120.826 120.200 -0.122 0.000 2.153 95 E HA -0.190 4.160 4.350 0.000 0.000 0.194 95 E C 1.872 178.402 176.600 -0.115 0.000 0.988 95 E CA 1.303 57.630 56.400 -0.123 0.000 0.811 95 E CB -0.590 29.040 29.700 -0.117 0.000 0.746 95 E HN 0.581 nan 8.360 nan 0.000 0.466 96 L N 0.936 122.086 121.223 -0.120 0.000 2.191 96 L HA -0.090 4.250 4.340 0.000 0.000 0.212 96 L C 1.976 178.829 176.870 -0.029 0.000 1.103 96 L CA 1.425 56.201 54.840 -0.106 0.000 0.769 96 L CB -0.978 41.014 42.059 -0.113 0.000 0.908 96 L HN 0.098 nan 8.230 nan 0.000 0.438 97 L N 0.478 121.678 121.223 -0.039 0.000 2.187 97 L HA -0.132 4.208 4.340 0.000 0.000 0.213 97 L C 2.799 179.708 176.870 0.065 0.000 1.100 97 L CA 1.283 56.119 54.840 -0.006 0.000 0.765 97 L CB -0.989 40.970 42.059 -0.166 0.000 0.904 97 L HN 0.231 nan 8.230 nan 0.000 0.437 98 R N 0.172 120.680 120.500 0.012 0.000 2.083 98 R HA -0.168 4.172 4.340 0.000 0.000 0.237 98 R C 2.196 178.610 176.300 0.189 0.000 1.137 98 R CA 1.188 57.366 56.100 0.130 0.000 0.951 98 R CB -0.673 29.649 30.300 0.037 0.000 0.851 98 R HN 0.316 nan 8.270 nan 0.000 0.434 99 E N -0.084 120.174 120.200 0.097 0.000 2.268 99 E HA -0.012 4.338 4.350 0.000 0.000 0.195 99 E C 1.737 178.390 176.600 0.088 0.000 0.995 99 E CA 0.995 57.438 56.400 0.072 0.000 0.836 99 E CB -0.169 29.549 29.700 0.030 0.000 0.763 99 E HN 0.392 nan 8.360 nan 0.000 0.491 100 A N 1.134 124.031 122.820 0.127 0.000 1.978 100 A HA -0.280 4.040 4.320 0.000 0.000 0.220 100 A C 2.126 179.749 177.584 0.065 0.000 1.170 100 A CA 1.849 53.952 52.037 0.111 0.000 0.636 100 A CB -0.435 18.655 19.000 0.150 0.000 0.810 100 A HN 0.231 nan 8.150 nan 0.000 0.448 101 E N 0.760 120.991 120.200 0.051 0.000 2.051 101 E HA -0.127 4.223 4.350 0.000 0.000 0.192 101 E C 1.962 178.563 176.600 0.000 0.000 0.991 101 E CA 1.986 58.373 56.400 -0.021 0.000 0.799 101 E CB -0.698 28.956 29.700 -0.077 0.000 0.748 101 E HN 0.424 nan 8.360 nan 0.000 0.449 102 S N -0.117 115.596 115.700 0.022 0.000 2.442 102 S HA -0.082 4.388 4.470 0.000 0.000 0.236 102 S C 1.590 176.203 174.600 0.022 0.000 1.007 102 S CA 0.903 59.114 58.200 0.018 0.000 0.965 102 S CB -0.249 62.965 63.200 0.023 0.000 0.773 102 S HN 0.195 nan 8.310 nan 0.000 0.504 103 L N 1.696 122.938 121.223 0.033 0.000 2.141 103 L HA 0.012 4.352 4.340 0.000 0.000 0.209 103 L C 2.113 178.999 176.870 0.027 0.000 1.094 103 L CA 1.057 55.919 54.840 0.038 0.000 0.763 103 L CB -0.944 41.149 42.059 0.056 0.000 0.908 103 L HN 0.465 nan 8.230 nan 0.000 0.437 104 I N -3.054 117.524 120.570 0.013 0.000 2.361 104 I HA -0.194 3.976 4.170 0.000 0.000 0.251 104 I C 2.399 178.521 176.117 0.008 0.000 1.133 104 I CA 1.431 62.733 61.300 0.004 0.000 1.413 104 I CB -0.721 37.271 38.000 -0.014 0.000 1.073 104 I HN 0.072 nan 8.210 nan 0.000 0.424 105 A N 1.507 124.332 122.820 0.008 0.000 1.969 105 A HA -0.171 4.149 4.320 0.000 0.000 0.218 105 A C 2.399 179.994 177.584 0.017 0.000 1.169 105 A CA 1.456 53.498 52.037 0.009 0.000 0.635 105 A CB -0.585 18.419 19.000 0.008 0.000 0.810 105 A HN 0.382 nan 8.150 nan 0.000 0.445 106 K N 0.880 121.295 120.400 0.024 0.000 2.032 106 K HA -0.214 4.106 4.320 0.000 0.000 0.209 106 K C 0.758 177.378 176.600 0.034 0.000 1.048 106 K CA 1.917 58.223 56.287 0.031 0.000 0.927 106 K CB -0.404 32.121 32.500 0.041 0.000 0.712 106 K HN 0.732 nan 8.250 nan 0.000 0.441 107 K N -0.650 119.769 120.400 0.032 0.000 3.071 107 K HA -0.218 4.102 4.320 0.000 0.000 0.262 107 K C 0.162 176.788 176.600 0.044 0.000 0.977 107 K CA 1.301 57.608 56.287 0.032 0.000 0.721 107 K CB -2.089 30.425 32.500 0.022 0.000 1.293 107 K HN 0.288 nan 8.250 nan 0.000 0.475 108 I N -1.462 119.145 120.570 0.062 0.000 3.420 108 I HA 0.230 4.400 4.170 0.000 0.000 0.154 108 I C 0.324 176.527 176.117 0.144 0.000 0.455 108 I CA -1.032 60.320 61.300 0.087 0.000 2.981 108 I CB 0.619 38.667 38.000 0.080 0.000 1.407 108 I HN 0.280 nan 8.210 nan 0.000 0.504 109 H N 3.838 122.925 119.070 0.029 0.000 2.595 109 H HA 0.256 4.812 4.556 0.000 0.000 0.313 109 H C -2.096 173.259 175.328 0.046 0.000 1.023 109 H CA -2.087 53.979 56.048 0.031 0.000 1.218 109 H CB 2.096 31.874 29.762 0.027 0.000 1.403 109 H HN 0.089 nan 8.280 nan 0.000 0.477 110 P HA -0.178 nan 4.420 nan 0.000 0.216 110 P C 0.945 178.131 177.300 -0.190 0.000 1.150 110 P CA 1.056 64.093 63.100 -0.104 0.000 0.837 110 P CB 0.584 32.230 31.700 -0.090 0.000 0.786 111 Q N -0.584 118.855 119.800 -0.602 0.000 2.167 111 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 111 Q C 2.297 178.256 176.000 -0.069 0.000 0.970 111 Q CA 1.858 57.406 55.803 -0.425 0.000 0.855 111 Q CB -1.643 26.792 28.738 -0.505 0.000 0.911 111 Q HN 0.243 nan 8.270 nan 0.000 0.438 112 T N 0.582 115.209 114.554 0.121 0.000 2.833 112 T HA -0.089 4.261 4.350 0.000 0.000 0.269 112 T C 1.680 176.470 174.700 0.150 0.000 1.054 112 T CA 0.968 63.223 62.100 0.258 0.000 1.135 112 T CB -0.206 68.828 68.868 0.276 0.000 0.869 112 T HN 0.231 nan 8.240 nan 0.000 0.466 113 I N 0.965 121.607 120.570 0.120 0.000 2.286 113 I HA -0.121 4.049 4.170 0.000 0.000 0.248 113 I C 1.962 178.237 176.117 0.263 0.000 1.115 113 I CA 0.827 62.217 61.300 0.149 0.000 1.392 113 I CB -0.384 37.698 38.000 0.138 0.000 1.065 113 I HN 0.195 nan 8.210 nan 0.000 0.418 114 I N 1.348 122.124 120.570 0.344 0.000 2.657 114 I HA -0.240 3.930 4.170 0.000 0.000 0.261 114 I C 2.747 179.205 176.117 0.569 0.000 1.212 114 I CA 1.100 62.763 61.300 0.604 0.000 1.453 114 I CB -1.564 36.472 38.000 0.060 0.000 1.092 114 I HN 0.189 nan 8.210 nan 0.000 0.452 115 A N 1.292 124.281 122.820 0.282 0.000 2.148 115 A HA -0.150 4.170 4.320 0.000 0.000 0.222 115 A C 2.506 180.184 177.584 0.157 0.000 1.161 115 A CA 1.598 53.745 52.037 0.184 0.000 0.662 115 A CB -1.178 17.890 19.000 0.113 0.000 0.799 115 A HN 0.452 nan 8.150 nan 0.000 0.466 116 G N -1.016 107.874 108.800 0.150 0.000 2.469 116 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 116 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 116 G C 1.432 176.208 174.900 -0.207 0.000 1.150 116 G CA 0.908 45.929 45.100 -0.133 0.000 0.763 116 G HN 0.707 nan 8.290 nan 0.000 0.561 117 W N 0.389 121.672 121.300 -0.027 0.000 2.388 117 W HA 0.034 4.694 4.660 0.000 0.000 0.294 117 W C 2.725 179.202 176.519 -0.071 0.000 1.212 117 W CA 0.841 58.161 57.345 -0.042 0.000 1.271 117 W CB -0.297 29.159 29.460 -0.007 0.000 1.126 117 W HN 0.241 nan 8.180 nan 0.000 0.535 118 R N 0.962 121.560 120.500 0.162 0.000 2.092 118 R HA -0.136 4.204 4.340 0.000 0.000 0.231 118 R C 2.024 178.309 176.300 -0.026 0.000 1.119 118 R CA 1.398 57.535 56.100 0.062 0.000 0.970 118 R CB -0.129 30.208 30.300 0.060 0.000 0.864 118 R HN -0.026 nan 8.270 nan 0.000 0.440 119 E N 0.210 120.362 120.200 -0.080 0.000 2.072 119 E HA -0.161 4.189 4.350 0.000 0.000 0.191 119 E C 1.887 178.310 176.600 -0.294 0.000 0.985 119 E CA 1.249 57.551 56.400 -0.163 0.000 0.801 119 E CB -0.185 29.398 29.700 -0.195 0.000 0.750 119 E HN 0.453 nan 8.360 nan 0.000 0.452 120 A N 1.064 123.630 122.820 -0.423 0.000 1.930 120 A HA -0.129 4.191 4.320 0.000 0.000 0.217 120 A C 2.423 179.857 177.584 -0.251 0.000 1.175 120 A CA 1.829 53.513 52.037 -0.588 0.000 0.627 120 A CB -0.779 17.894 19.000 -0.545 0.000 0.815 120 A HN 0.203 nan 8.150 nan 0.000 0.443 121 T N -0.204 114.281 114.554 -0.115 0.000 2.746 121 T HA -0.143 4.207 4.350 0.000 0.000 0.267 121 T C 2.047 176.714 174.700 -0.055 0.000 1.039 121 T CA 1.846 63.922 62.100 -0.040 0.000 1.142 121 T CB -0.153 68.715 68.868 0.001 0.000 0.866 121 T HN 0.497 nan 8.240 nan 0.000 0.444 122 K N 1.722 122.075 120.400 -0.079 0.000 2.001 122 K HA 0.132 4.452 4.320 0.000 0.000 0.208 122 K C 2.349 178.904 176.600 -0.076 0.000 1.048 122 K CA 1.394 57.644 56.287 -0.063 0.000 0.932 122 K CB -0.852 31.608 32.500 -0.065 0.000 0.715 122 K HN 0.228 nan 8.250 nan 0.000 0.437 123 A N 0.571 123.304 122.820 -0.146 0.000 1.908 123 A HA -0.130 4.190 4.320 0.000 0.000 0.218 123 A C 2.376 179.921 177.584 -0.064 0.000 1.181 123 A CA 2.311 54.269 52.037 -0.133 0.000 0.627 123 A CB -1.155 17.683 19.000 -0.270 0.000 0.818 123 A HN 0.442 nan 8.150 nan 0.000 0.445 124 A N 0.678 123.457 122.820 -0.069 0.000 1.898 124 A HA -0.160 4.160 4.320 0.000 0.000 0.216 124 A C 2.233 179.827 177.584 0.017 0.000 1.181 124 A CA 1.733 53.760 52.037 -0.017 0.000 0.620 124 A CB -0.539 18.456 19.000 -0.009 0.000 0.819 124 A HN 0.732 nan 8.150 nan 0.000 0.442 125 R N -0.447 120.060 120.500 0.012 0.000 2.092 125 R HA -0.123 4.217 4.340 0.000 0.000 0.231 125 R C 2.042 178.372 176.300 0.049 0.000 1.119 125 R CA 1.596 57.718 56.100 0.036 0.000 0.970 125 R CB -0.587 29.726 30.300 0.021 0.000 0.864 125 R HN 0.592 nan 8.270 nan 0.000 0.440 126 Q N 0.875 120.695 119.800 0.033 0.000 2.046 126 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 126 Q C 2.403 178.449 176.000 0.076 0.000 0.975 126 Q CA 1.701 57.530 55.803 0.043 0.000 0.836 126 Q CB -0.170 28.583 28.738 0.025 0.000 0.896 126 Q HN 0.546 nan 8.270 nan 0.000 0.428 127 A N 0.925 123.795 122.820 0.083 0.000 1.969 127 A HA -0.045 4.275 4.320 0.000 0.000 0.218 127 A C 1.121 178.847 177.584 0.236 0.000 1.169 127 A CA 0.495 52.610 52.037 0.130 0.000 0.635 127 A CB -0.545 18.503 19.000 0.081 0.000 0.810 127 A HN 0.214 nan 8.150 nan 0.000 0.445 128 L N 0.801 122.160 121.223 0.226 0.000 2.461 128 L HA 0.069 4.409 4.340 0.000 0.000 0.272 128 L C 1.318 178.292 176.870 0.172 0.000 1.197 128 L CA 0.015 55.056 54.840 0.336 0.000 0.836 128 L CB 0.492 42.700 42.059 0.249 0.000 1.105 128 L HN 0.628 nan 8.230 nan 0.000 0.477 129 L N -1.141 120.135 121.223 0.088 0.000 4.988 129 L HA -0.251 4.089 4.340 0.000 0.000 0.439 129 L C -0.970 175.926 176.870 0.043 0.000 1.080 129 L CA 1.169 56.021 54.840 0.020 0.000 1.018 129 L CB -2.590 39.478 42.059 0.015 0.000 1.945 129 L HN 0.871 nan 8.230 nan 0.000 0.782 130 N N 0.081 118.839 118.700 0.096 0.000 2.235 130 N HA 0.738 5.478 4.740 0.000 0.000 0.293 130 N C -0.053 175.530 175.510 0.122 0.000 1.083 130 N CA 0.625 53.727 53.050 0.087 0.000 0.801 130 N CB 2.189 40.725 38.487 0.082 0.000 1.559 130 N HN 0.448 nan 8.380 nan 0.000 0.472 131 S N 0.013 115.773 115.700 0.100 0.000 3.953 131 S HA 0.145 4.615 4.470 0.000 0.000 0.640 131 S C -1.550 173.128 174.600 0.131 0.000 1.705 131 S CA 0.052 58.327 58.200 0.125 0.000 1.870 131 S CB -1.087 62.205 63.200 0.153 0.000 0.327 131 S HN 1.328 nan 8.310 nan 0.000 1.793 132 A N 0.008 122.923 122.820 0.159 0.000 2.488 132 A HA 0.719 5.039 4.320 0.000 0.000 0.295 132 A C 0.828 178.445 177.584 0.054 0.000 1.045 132 A CA 0.034 52.139 52.037 0.114 0.000 0.703 132 A CB 1.287 20.343 19.000 0.093 0.000 1.271 132 A HN 2.036 nan 8.150 nan 0.000 0.400 133 V N -0.502 119.428 119.914 0.028 0.000 2.256 133 V HA 0.298 4.418 4.120 0.000 0.000 0.240 133 V C 0.245 176.259 176.094 -0.132 0.000 1.036 133 V CA 1.782 64.074 62.300 -0.013 0.000 1.008 133 V CB -0.718 31.176 31.823 0.119 0.000 0.648 133 V HN 1.075 nan 8.190 nan 0.000 0.453 134 D N -2.769 117.590 120.400 -0.068 0.000 2.787 134 D HA 0.225 4.865 4.640 0.000 0.000 0.215 134 D C 0.130 176.432 176.300 0.004 0.000 1.246 134 D CA -0.432 53.541 54.000 -0.046 0.000 0.798 134 D CB 0.548 41.325 40.800 -0.039 0.000 1.649 134 D HN 0.210 nan 8.370 nan 0.000 0.507 135 H N 1.736 120.779 119.070 -0.044 0.000 2.276 135 H HA 0.230 4.786 4.556 0.000 0.000 0.324 135 H C 1.431 176.742 175.328 -0.028 0.000 1.093 135 H CA 1.866 57.895 56.048 -0.031 0.000 1.539 135 H CB 0.133 29.883 29.762 -0.019 0.000 1.479 135 H HN 0.527 nan 8.280 nan 0.000 0.582 136 G N -0.184 108.718 108.800 0.171 0.000 2.610 136 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 136 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 136 G C 0.509 175.420 174.900 0.019 0.000 1.243 136 G CA 0.748 45.915 45.100 0.113 0.000 0.847 136 G HN 0.491 nan 8.290 nan 0.000 0.560 137 S N 0.769 116.486 115.700 0.028 0.000 3.405 137 S HA -0.193 4.277 4.470 0.000 0.000 0.373 137 S C 0.980 175.589 174.600 0.015 0.000 0.939 137 S CA 0.975 59.185 58.200 0.017 0.000 1.295 137 S CB -1.524 61.679 63.200 0.006 0.000 0.919 137 S HN 0.428 nan 8.310 nan 0.000 0.535 138 D N 1.680 122.090 120.400 0.018 0.000 2.158 138 D HA -0.048 4.592 4.640 0.000 0.000 0.197 138 D C 0.923 177.240 176.300 0.028 0.000 0.995 138 D CA 1.999 56.008 54.000 0.015 0.000 0.846 138 D CB -0.136 40.663 40.800 -0.002 0.000 0.941 138 D HN 0.869 nan 8.370 nan 0.000 0.456 139 E N -1.321 118.907 120.200 0.047 0.000 7.581 139 E HA -0.151 4.200 4.350 0.000 0.000 0.426 139 E C 0.479 177.124 176.600 0.075 0.000 0.500 139 E CA 0.002 56.432 56.400 0.050 0.000 0.975 139 E CB -0.618 29.099 29.700 0.028 0.000 0.955 139 E HN -0.005 nan 8.360 nan 0.000 0.262 140 V N 3.776 123.737 119.914 0.077 0.000 2.490 140 V HA -0.151 3.969 4.120 0.000 0.000 0.250 140 V C 0.725 176.863 176.094 0.073 0.000 1.061 140 V CA 2.778 65.112 62.300 0.056 0.000 1.064 140 V CB -0.487 31.360 31.823 0.041 0.000 0.670 140 V HN 0.816 nan 8.190 nan 0.000 0.461 141 K N -2.654 117.824 120.400 0.130 0.000 2.763 141 K HA -0.129 4.191 4.320 0.000 0.000 1.016 141 K C -0.221 176.517 176.600 0.230 0.000 1.211 141 K CA 0.249 56.637 56.287 0.168 0.000 1.047 141 K CB -1.752 30.803 32.500 0.092 0.000 3.363 141 K HN 0.017 nan 8.250 nan 0.000 0.119 142 F N 2.631 122.583 119.950 0.003 0.000 2.014 142 F HA -0.138 4.389 4.527 0.000 0.000 0.299 142 F C 2.428 178.228 175.800 -0.000 0.000 1.224 142 F CA 2.320 60.321 58.000 0.002 0.000 1.200 142 F CB -0.605 38.398 39.000 0.004 0.000 0.948 142 F HN 0.735 nan 8.300 nan 0.000 0.520 143 R N 0.031 120.735 120.500 0.341 0.000 2.100 143 R HA 0.000 4.340 4.340 0.000 0.000 0.220 143 R C 1.902 178.259 176.300 0.095 0.000 1.091 143 R CA 0.840 57.039 56.100 0.165 0.000 0.986 143 R CB -0.435 29.949 30.300 0.141 0.000 0.888 143 R HN 0.257 nan 8.270 nan 0.000 0.444 144 Q N 0.645 120.496 119.800 0.085 0.000 2.364 144 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 144 Q C 1.095 177.121 176.000 0.043 0.000 0.977 144 Q CA 1.188 57.020 55.803 0.050 0.000 0.885 144 Q CB -0.257 28.502 28.738 0.036 0.000 0.941 144 Q HN 0.375 nan 8.270 nan 0.000 0.464 145 D N 0.222 120.652 120.400 0.051 0.000 2.133 145 D HA -0.109 4.531 4.640 0.000 0.000 0.192 145 D C 1.076 177.385 176.300 0.016 0.000 1.001 145 D CA 1.194 55.213 54.000 0.031 0.000 0.844 145 D CB 0.225 41.041 40.800 0.028 0.000 0.944 145 D HN 0.177 nan 8.370 nan 0.000 0.447 146 L N -3.407 117.824 121.223 0.013 0.000 3.252 146 L HA 0.210 4.550 4.340 0.000 0.000 0.226 146 L C -0.622 176.253 176.870 0.010 0.000 1.587 146 L CA -0.630 54.213 54.840 0.004 0.000 1.646 146 L CB 0.452 42.501 42.059 -0.016 0.000 1.734 146 L HN -0.186 nan 8.230 nan 0.000 0.519 147 M N 1.743 121.346 119.600 0.004 0.000 2.302 147 M HA -0.230 4.250 4.480 0.000 0.000 0.200 147 M C -0.777 175.536 176.300 0.021 0.000 0.366 147 M CA 0.569 55.878 55.300 0.015 0.000 0.440 147 M CB -1.960 30.653 32.600 0.021 0.000 1.475 147 M HN 0.528 nan 8.290 nan 0.000 0.905 148 N N -0.741 117.970 118.700 0.019 0.000 2.515 148 N HA 0.447 5.187 4.740 0.000 0.000 0.149 148 N C 0.999 176.522 175.510 0.022 0.000 1.820 148 N CA -0.046 53.017 53.050 0.022 0.000 1.261 148 N CB -0.472 38.027 38.487 0.020 0.000 1.662 148 N HN 0.272 nan 8.380 nan 0.000 0.346 149 I N 1.588 122.169 120.570 0.019 0.000 2.335 149 I HA -0.210 3.960 4.170 0.000 0.000 0.251 149 I C 1.937 178.065 176.117 0.017 0.000 1.129 149 I CA 1.416 62.726 61.300 0.018 0.000 1.402 149 I CB -0.120 37.888 38.000 0.013 0.000 1.069 149 I HN 0.413 nan 8.210 nan 0.000 0.424 150 A N 0.382 123.211 122.820 0.015 0.000 1.908 150 A HA -0.169 4.151 4.320 0.000 0.000 0.218 150 A C 2.341 179.939 177.584 0.024 0.000 1.181 150 A CA 1.816 53.863 52.037 0.016 0.000 0.627 150 A CB -1.518 17.488 19.000 0.010 0.000 0.818 150 A HN 0.511 nan 8.150 nan 0.000 0.445 151 G N -1.953 106.863 108.800 0.027 0.000 2.422 151 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 151 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 151 G C 1.599 176.518 174.900 0.032 0.000 1.140 151 G CA 1.624 46.745 45.100 0.034 0.000 0.775 151 G HN 0.476 nan 8.290 nan 0.000 0.545 152 T N 0.225 114.796 114.554 0.028 0.000 2.857 152 T HA -0.079 4.271 4.350 0.000 0.000 0.266 152 T C 2.621 177.336 174.700 0.024 0.000 1.048 152 T CA 2.088 64.205 62.100 0.028 0.000 1.139 152 T CB -0.423 68.461 68.868 0.027 0.000 0.874 152 T HN 0.260 nan 8.240 nan 0.000 0.455 153 T N 2.306 116.872 114.554 0.021 0.000 2.708 153 T HA -0.020 4.330 4.350 0.000 0.000 0.266 153 T C 1.758 176.469 174.700 0.017 0.000 1.037 153 T CA 0.964 63.075 62.100 0.018 0.000 1.146 153 T CB -0.388 68.489 68.868 0.015 0.000 0.865 153 T HN 0.157 nan 8.240 nan 0.000 0.435 154 L N 1.343 122.578 121.223 0.020 0.000 2.191 154 L HA -0.042 4.298 4.340 0.000 0.000 0.212 154 L C 2.638 179.523 176.870 0.024 0.000 1.103 154 L CA 1.161 56.013 54.840 0.020 0.000 0.769 154 L CB -0.996 41.081 42.059 0.031 0.000 0.908 154 L HN 0.170 nan 8.230 nan 0.000 0.438 155 S N -0.513 115.203 115.700 0.028 0.000 2.369 155 S HA -0.267 4.203 4.470 0.000 0.000 0.225 155 S C 2.132 176.749 174.600 0.029 0.000 1.043 155 S CA 1.872 60.091 58.200 0.032 0.000 1.074 155 S CB -0.617 62.601 63.200 0.031 0.000 0.962 155 S HN 0.705 nan 8.310 nan 0.000 0.433 156 S N 1.333 117.047 115.700 0.023 0.000 2.419 156 S HA -0.029 4.441 4.470 0.000 0.000 0.233 156 S C 0.640 175.251 174.600 0.019 0.000 1.016 156 S CA 0.626 58.838 58.200 0.020 0.000 0.974 156 S CB -0.417 62.791 63.200 0.014 0.000 0.786 156 S HN 0.207 nan 8.310 nan 0.000 0.492 157 K N 1.344 121.754 120.400 0.017 0.000 2.382 157 K HA 0.178 4.498 4.320 0.000 0.000 0.275 157 K C 0.867 177.482 176.600 0.025 0.000 1.009 157 K CA -0.290 56.004 56.287 0.011 0.000 0.970 157 K CB 0.768 33.267 32.500 -0.002 0.000 0.934 157 K HN 0.185 nan 8.250 nan 0.000 0.479 158 L N 4.416 125.655 121.223 0.026 0.000 2.141 158 L HA -0.159 4.181 4.340 0.000 0.000 0.209 158 L C 1.849 178.782 176.870 0.104 0.000 1.094 158 L CA 1.475 56.346 54.840 0.052 0.000 0.763 158 L CB -0.401 41.679 42.059 0.035 0.000 0.908 158 L HN 0.593 nan 8.230 nan 0.000 0.437 159 L N -2.889 118.360 121.223 0.043 0.000 2.131 159 L HA -0.099 4.241 4.340 0.000 0.000 0.210 159 L C 1.429 178.292 176.870 -0.010 0.000 1.092 159 L CA 1.434 56.273 54.840 -0.003 0.000 0.759 159 L CB -2.849 39.082 42.059 -0.212 0.000 0.903 159 L HN 0.219 nan 8.230 nan 0.000 0.435 160 T N 1.672 116.252 114.554 0.043 0.000 3.802 160 T HA 0.025 4.375 4.350 0.000 0.000 0.243 160 T C 1.512 176.255 174.700 0.072 0.000 0.934 160 T CA 0.145 62.270 62.100 0.042 0.000 0.931 160 T CB -0.816 68.085 68.868 0.055 0.000 1.167 160 T HN 0.555 nan 8.240 nan 0.000 0.655 161 H N 0.019 119.118 119.070 0.048 0.000 2.287 161 H HA 0.032 4.588 4.556 0.000 0.000 0.309 161 H C 1.615 176.955 175.328 0.020 0.000 1.059 161 H CA 1.204 57.237 56.048 -0.025 0.000 1.357 161 H CB -0.601 29.084 29.762 -0.129 0.000 1.409 161 H HN 0.535 nan 8.280 nan 0.000 0.515 162 H N 0.294 119.001 119.070 -0.604 0.000 2.470 162 H HA 0.016 4.572 4.556 0.000 0.000 0.289 162 H C 2.193 177.673 175.328 0.252 0.000 1.033 162 H CA 0.941 56.908 56.048 -0.135 0.000 1.331 162 H CB 0.433 30.219 29.762 0.039 0.000 1.414 162 H HN 0.157 nan 8.280 nan 0.000 0.545 163 K N 1.426 121.927 120.400 0.167 0.000 2.147 163 K HA -0.141 4.179 4.320 0.000 0.000 0.205 163 K C 1.167 177.977 176.600 0.349 0.000 1.049 163 K CA 1.817 58.294 56.287 0.317 0.000 0.936 163 K CB -0.194 32.272 32.500 -0.057 0.000 0.722 163 K HN 0.515 nan 8.250 nan 0.000 0.446 164 D N -1.796 118.720 120.400 0.193 0.000 2.182 164 D HA -0.211 4.429 4.640 0.000 0.000 0.201 164 D C 1.799 178.188 176.300 0.148 0.000 0.986 164 D CA 1.511 55.595 54.000 0.139 0.000 0.847 164 D CB -0.506 40.349 40.800 0.091 0.000 0.942 164 D HN 0.463 nan 8.370 nan 0.000 0.467 165 H N -0.697 118.412 119.070 0.065 0.000 2.353 165 H HA -0.063 4.493 4.556 0.000 0.000 0.300 165 H C 1.419 176.713 175.328 -0.057 0.000 1.090 165 H CA 1.515 57.534 56.048 -0.048 0.000 1.327 165 H CB -0.312 29.346 29.762 -0.173 0.000 1.383 165 H HN 0.139 nan 8.280 nan 0.000 0.508 166 F N -0.703 119.264 119.950 0.028 0.000 2.134 166 F HA -0.184 4.343 4.527 0.000 0.000 0.299 166 F C 2.957 178.711 175.800 -0.077 0.000 1.097 166 F CA 1.637 59.617 58.000 -0.034 0.000 1.264 166 F CB -1.074 37.919 39.000 -0.013 0.000 1.001 166 F HN 0.177 nan 8.300 nan 0.000 0.479 167 T N -0.388 114.273 114.554 0.179 0.000 2.867 167 T HA -0.196 4.154 4.350 0.000 0.000 0.268 167 T C 2.122 176.823 174.700 0.003 0.000 1.057 167 T CA 1.392 63.537 62.100 0.075 0.000 1.136 167 T CB -0.239 68.664 68.868 0.059 0.000 0.874 167 T HN 0.209 nan 8.240 nan 0.000 0.466 168 K N 0.127 120.496 120.400 -0.052 0.000 2.097 168 K HA -0.078 4.242 4.320 0.000 0.000 0.206 168 K C 2.196 178.711 176.600 -0.141 0.000 1.049 168 K CA 1.193 57.416 56.287 -0.106 0.000 0.933 168 K CB -0.327 32.073 32.500 -0.166 0.000 0.717 168 K HN 0.302 nan 8.250 nan 0.000 0.442 169 L N 1.086 122.189 121.223 -0.200 0.000 2.131 169 L HA -0.060 4.280 4.340 0.000 0.000 0.210 169 L C 2.120 178.944 176.870 -0.077 0.000 1.092 169 L CA 1.857 56.596 54.840 -0.169 0.000 0.759 169 L CB -0.644 41.310 42.059 -0.175 0.000 0.903 169 L HN 0.227 nan 8.230 nan 0.000 0.435 170 A N -0.582 122.211 122.820 -0.045 0.000 1.948 170 A HA -0.216 4.104 4.320 0.000 0.000 0.220 170 A C 2.307 179.879 177.584 -0.020 0.000 1.177 170 A CA 2.402 54.427 52.037 -0.020 0.000 0.636 170 A CB -1.389 17.607 19.000 -0.008 0.000 0.815 170 A HN 0.536 nan 8.150 nan 0.000 0.449 171 V N -2.308 117.591 119.914 -0.026 0.000 2.515 171 V HA -0.223 3.897 4.120 0.000 0.000 0.250 171 V C 1.872 177.957 176.094 -0.014 0.000 1.058 171 V CA 2.185 64.475 62.300 -0.016 0.000 1.064 171 V CB -1.040 30.776 31.823 -0.012 0.000 0.675 171 V HN 0.611 nan 8.190 nan 0.000 0.461 172 E N 1.394 121.578 120.200 -0.026 0.000 2.077 172 E HA -0.121 4.229 4.350 0.000 0.000 0.193 172 E C 2.420 179.016 176.600 -0.007 0.000 0.989 172 E CA 1.393 57.781 56.400 -0.019 0.000 0.800 172 E CB -0.399 29.283 29.700 -0.031 0.000 0.746 172 E HN 0.722 nan 8.360 nan 0.000 0.452 173 A N 1.351 124.167 122.820 -0.007 0.000 1.902 173 A HA -0.165 4.155 4.320 0.000 0.000 0.217 173 A C 2.566 180.153 177.584 0.005 0.000 1.181 173 A CA 1.674 53.714 52.037 0.004 0.000 0.623 173 A CB -0.930 18.073 19.000 0.005 0.000 0.818 173 A HN 0.253 nan 8.150 nan 0.000 0.443 174 V N -1.546 118.368 119.914 -0.000 0.000 2.407 174 V HA -0.201 3.919 4.120 0.000 0.000 0.248 174 V C 2.228 178.325 176.094 0.005 0.000 1.055 174 V CA 1.979 64.280 62.300 0.001 0.000 1.049 174 V CB -0.965 30.858 31.823 -0.001 0.000 0.662 174 V HN 0.462 nan 8.190 nan 0.000 0.455 175 L N 1.011 122.238 121.223 0.006 0.000 2.046 175 L HA -0.155 4.185 4.340 0.000 0.000 0.208 175 L C 3.153 180.030 176.870 0.011 0.000 1.077 175 L CA 2.543 57.389 54.840 0.009 0.000 0.747 175 L CB -0.710 41.354 42.059 0.008 0.000 0.896 175 L HN 0.465 nan 8.230 nan 0.000 0.432 176 R N 0.036 120.543 120.500 0.012 0.000 2.092 176 R HA -0.153 4.187 4.340 0.000 0.000 0.231 176 R C 2.249 178.559 176.300 0.017 0.000 1.119 176 R CA 1.011 57.121 56.100 0.016 0.000 0.970 176 R CB -0.680 29.633 30.300 0.023 0.000 0.864 176 R HN 0.224 nan 8.270 nan 0.000 0.440 177 L N 2.587 123.820 121.223 0.015 0.000 2.141 177 L HA -0.021 4.319 4.340 0.000 0.000 0.209 177 L C 0.144 177.020 176.870 0.011 0.000 1.094 177 L CA 1.344 56.192 54.840 0.014 0.000 0.763 177 L CB -0.740 41.326 42.059 0.011 0.000 0.908 177 L HN 0.337 nan 8.230 nan 0.000 0.437 178 K N 0.486 120.891 120.400 0.009 0.000 2.485 178 K HA 0.384 4.704 4.320 0.000 0.000 0.277 178 K C 0.258 176.863 176.600 0.007 0.000 0.990 178 K CA 0.534 56.826 56.287 0.007 0.000 0.994 178 K CB 0.246 32.751 32.500 0.008 0.000 0.906 178 K HN 0.248 nan 8.250 nan 0.000 0.488 179 G N 0.627 109.430 108.800 0.005 0.000 2.359 179 G HA2 -0.108 3.852 3.960 0.000 0.000 0.303 179 G HA3 -0.108 3.852 3.960 0.000 0.000 0.303 179 G C -0.070 174.832 174.900 0.002 0.000 1.293 179 G CA -0.360 44.743 45.100 0.004 0.000 0.964 179 G HN 0.769 nan 8.290 nan 0.000 0.531 180 S N -0.460 115.241 115.700 0.002 0.000 2.786 180 S HA 0.286 4.756 4.470 0.000 0.000 0.223 180 S C 2.130 176.731 174.600 0.001 0.000 0.956 180 S CA 1.310 59.511 58.200 0.001 0.000 0.961 180 S CB 0.169 63.368 63.200 -0.000 0.000 0.784 180 S HN 1.965 nan 8.310 nan 0.000 0.519 181 G N 1.681 110.483 108.800 0.003 0.000 2.448 181 G HA2 -0.069 3.891 3.960 0.000 0.000 0.219 181 G HA3 -0.069 3.891 3.960 0.000 0.000 0.219 181 G C 0.414 175.316 174.900 0.003 0.000 1.127 181 G CA 0.445 45.547 45.100 0.003 0.000 0.766 181 G HN 0.795 nan 8.290 nan 0.000 0.552 182 N N -2.542 116.160 118.700 0.003 0.000 6.941 182 N HA -0.213 4.527 4.740 0.000 0.000 0.422 182 N C -1.274 174.239 175.510 0.005 0.000 0.938 182 N CA -0.026 53.027 53.050 0.004 0.000 1.193 182 N CB -1.077 37.413 38.487 0.005 0.000 0.843 182 N HN 0.269 nan 8.380 nan 0.000 0.234 183 L N 2.022 123.248 121.223 0.005 0.000 2.265 183 L HA 0.595 4.935 4.340 0.000 0.000 0.289 183 L C -0.750 176.126 176.870 0.010 0.000 1.033 183 L CA 0.481 55.324 54.840 0.005 0.000 0.814 183 L CB 0.624 42.683 42.059 -0.000 0.000 1.203 183 L HN 0.555 nan 8.230 nan 0.000 0.423 184 E N 3.485 123.693 120.200 0.014 0.000 2.409 184 E HA 0.611 4.961 4.350 0.000 0.000 0.280 184 E C -0.324 176.292 176.600 0.025 0.000 1.079 184 E CA -0.458 55.953 56.400 0.018 0.000 0.840 184 E CB 1.453 31.158 29.700 0.009 0.000 1.309 184 E HN 0.690 nan 8.360 nan 0.000 0.447 185 A N 0.413 123.252 122.820 0.031 0.000 2.899 185 A HA -0.211 4.109 4.320 0.000 0.000 0.257 185 A C -0.183 177.457 177.584 0.093 0.000 1.335 185 A CA 1.035 53.097 52.037 0.043 0.000 0.924 185 A CB -2.244 16.768 19.000 0.021 0.000 1.105 185 A HN 0.386 nan 8.150 nan 0.000 0.765 186 I N -0.174 120.456 120.570 0.099 0.000 2.377 186 I HA 0.533 4.703 4.170 0.000 0.000 0.293 186 I C 0.060 176.282 176.117 0.175 0.000 0.987 186 I CA -0.667 60.705 61.300 0.119 0.000 1.185 186 I CB 1.476 39.514 38.000 0.064 0.000 1.341 186 I HN 0.439 nan 8.210 nan 0.000 0.455 187 H N 5.329 124.462 119.070 0.106 0.000 2.538 187 H HA 0.753 5.309 4.556 0.000 0.000 0.353 187 H C -1.602 173.754 175.328 0.047 0.000 1.109 187 H CA -0.546 55.564 56.048 0.104 0.000 1.192 187 H CB 1.966 31.834 29.762 0.176 0.000 1.555 187 H HN 0.328 nan 8.280 nan 0.000 0.518 188 V N 6.690 126.282 119.914 -0.536 0.000 2.962 188 V HA 0.673 4.793 4.120 0.000 0.000 0.313 188 V C -1.622 174.216 176.094 -0.427 0.000 1.099 188 V CA -0.489 61.622 62.300 -0.316 0.000 0.971 188 V CB 1.691 33.425 31.823 -0.148 0.000 1.028 188 V HN 0.768 nan 8.190 nan 0.000 0.430 189 I N 3.130 123.602 120.570 -0.164 0.000 3.099 189 I HA 0.512 4.682 4.170 0.000 0.000 0.308 189 I C -1.222 174.894 176.117 -0.002 0.000 1.405 189 I CA -0.763 60.491 61.300 -0.076 0.000 0.953 189 I CB 2.269 40.259 38.000 -0.017 0.000 1.324 189 I HN 0.856 nan 8.210 nan 0.000 0.495 190 K N 1.645 122.056 120.400 0.019 0.000 2.352 190 K HA 0.868 5.188 4.320 0.000 0.000 0.240 190 K C -0.984 175.646 176.600 0.050 0.000 1.017 190 K CA -0.842 55.472 56.287 0.046 0.000 0.851 190 K CB 1.809 34.331 32.500 0.037 0.000 1.261 190 K HN 0.354 nan 8.250 nan 0.000 0.451 191 K N 0.382 120.820 120.400 0.063 0.000 2.477 191 K HA 0.459 4.779 4.320 0.000 0.000 0.255 191 K C -1.484 175.148 176.600 0.054 0.000 0.952 191 K CA -0.729 55.594 56.287 0.060 0.000 0.826 191 K CB 1.229 33.775 32.500 0.077 0.000 1.331 191 K HN 0.550 nan 8.250 nan 0.000 0.437 192 L N 2.811 124.061 121.223 0.045 0.000 2.423 192 L HA 0.560 4.900 4.340 0.000 0.000 0.249 192 L C 0.288 177.182 176.870 0.040 0.000 1.276 192 L CA 0.207 55.071 54.840 0.039 0.000 1.199 192 L CB 0.428 42.506 42.059 0.032 0.000 1.407 192 L HN 0.720 nan 8.230 nan 0.000 0.410 193 G N -0.652 108.175 108.800 0.046 0.000 2.646 193 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 193 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 193 G C -1.075 173.850 174.900 0.041 0.000 1.445 193 G CA -0.387 44.738 45.100 0.042 0.000 0.814 193 G HN 0.349 nan 8.290 nan 0.000 0.495 194 G N -0.515 108.305 108.800 0.034 0.000 2.371 194 G HA2 0.743 4.703 3.960 0.000 0.000 0.326 194 G HA3 0.743 4.703 3.960 0.000 0.000 0.326 194 G C -0.168 174.741 174.900 0.016 0.000 1.127 194 G CA 0.235 45.349 45.100 0.024 0.000 0.885 194 G HN 1.694 nan 8.290 nan 0.000 0.477 195 S N 2.153 117.842 115.700 -0.019 0.000 2.542 195 S HA 0.229 4.699 4.470 0.000 0.000 0.276 195 S C 0.441 174.963 174.600 -0.130 0.000 1.148 195 S CA -0.733 57.444 58.200 -0.038 0.000 0.886 195 S CB 1.497 64.695 63.200 -0.005 0.000 1.109 195 S HN 0.553 nan 8.310 nan 0.000 0.458 196 L N 2.180 123.336 121.223 -0.111 0.000 2.201 196 L HA 0.077 4.417 4.340 0.000 0.000 0.212 196 L C 2.455 179.142 176.870 -0.303 0.000 1.105 196 L CA 2.574 57.325 54.840 -0.149 0.000 0.775 196 L CB -1.667 40.375 42.059 -0.028 0.000 0.913 196 L HN 1.041 nan 8.230 nan 0.000 0.440 197 A N -0.562 122.096 122.820 -0.271 0.000 1.908 197 A HA -0.250 4.070 4.320 0.000 0.000 0.218 197 A C 1.273 178.565 177.584 -0.486 0.000 1.181 197 A CA 1.873 53.678 52.037 -0.387 0.000 0.627 197 A CB -0.266 18.509 19.000 -0.376 0.000 0.818 197 A HN 0.647 nan 8.150 nan 0.000 0.445 198 D N -2.092 118.087 120.400 -0.369 0.000 2.792 198 D HA -0.161 4.479 4.640 0.000 0.000 0.192 198 D C 0.300 176.492 176.300 -0.181 0.000 1.007 198 D CA 1.579 55.406 54.000 -0.289 0.000 1.020 198 D CB -1.727 38.745 40.800 -0.548 0.000 1.089 198 D HN 1.141 nan 8.370 nan 0.000 0.438 199 S N -1.974 113.534 115.700 -0.319 0.000 2.686 199 S HA 0.580 5.050 4.470 0.000 0.000 0.273 199 S C -1.638 172.668 174.600 -0.490 0.000 1.060 199 S CA -1.074 57.009 58.200 -0.195 0.000 0.845 199 S CB 1.683 64.844 63.200 -0.065 0.000 1.086 199 S HN 0.064 nan 8.310 nan 0.000 0.461 200 Y N 0.282 120.586 120.300 0.007 0.000 2.512 200 Y HA 0.701 5.251 4.550 0.000 0.000 0.348 200 Y C -0.678 175.232 175.900 0.016 0.000 0.990 200 Y CA -1.075 57.027 58.100 0.004 0.000 1.033 200 Y CB 1.801 40.262 38.460 0.002 0.000 1.259 200 Y HN 0.794 nan 8.280 nan 0.000 0.461 201 L N 4.217 125.562 121.223 0.203 0.000 2.280 201 L HA 0.483 4.823 4.340 0.000 0.000 0.287 201 L C -1.322 175.632 176.870 0.140 0.000 1.023 201 L CA -0.348 54.568 54.840 0.126 0.000 0.819 201 L CB 0.817 42.915 42.059 0.066 0.000 1.212 201 L HN 0.702 nan 8.230 nan 0.000 0.420 202 D N 3.800 124.273 120.400 0.122 0.000 2.177 202 D HA 0.167 4.807 4.640 0.000 0.000 0.247 202 D C 1.105 177.462 176.300 0.096 0.000 1.063 202 D CA -0.264 53.799 54.000 0.106 0.000 0.867 202 D CB 1.581 42.461 40.800 0.132 0.000 1.168 202 D HN 0.500 nan 8.370 nan 0.000 0.445 203 E N 1.322 121.566 120.200 0.073 0.000 2.409 203 E HA -0.047 4.303 4.350 0.000 0.000 0.198 203 E C 0.647 177.306 176.600 0.098 0.000 1.024 203 E CA 0.320 56.759 56.400 0.065 0.000 0.861 203 E CB 0.205 29.924 29.700 0.032 0.000 0.788 203 E HN 0.452 nan 8.360 nan 0.000 0.521 204 G N 0.103 108.987 108.800 0.140 0.000 3.187 204 G HA2 0.444 4.404 3.960 0.000 0.000 0.175 204 G HA3 0.444 4.404 3.960 0.000 0.000 0.175 204 G C -1.438 173.631 174.900 0.281 0.000 1.112 204 G CA -0.629 44.610 45.100 0.231 0.000 0.821 204 G HN 0.129 nan 8.290 nan 0.000 0.636 205 F N 0.723 120.795 119.950 0.203 0.000 2.480 205 F HA 0.762 5.289 4.527 -0.000 0.000 0.329 205 F C -0.592 175.259 175.800 0.084 0.000 1.091 205 F CA -1.254 56.807 58.000 0.101 0.000 0.972 205 F CB 1.900 40.898 39.000 -0.004 0.000 1.150 205 F HN 0.299 nan 8.300 nan 0.000 0.467 206 L N 7.853 128.445 121.223 -1.051 0.000 2.329 206 L HA 0.604 4.944 4.340 0.000 0.000 0.279 206 L C -1.914 174.312 176.870 -1.074 0.000 1.014 206 L CA -0.597 53.780 54.840 -0.771 0.000 0.814 206 L CB 1.488 43.268 42.059 -0.464 0.000 1.257 206 L HN 0.725 nan 8.230 nan 0.000 0.424 207 L N 3.998 124.953 121.223 -0.448 0.000 2.403 207 L HA 0.610 4.950 4.340 0.000 0.000 0.253 207 L C -1.792 175.005 176.870 -0.123 0.000 1.045 207 L CA -0.395 54.355 54.840 -0.150 0.000 0.845 207 L CB 2.474 44.634 42.059 0.167 0.000 1.447 207 L HN 0.672 nan 8.230 nan 0.000 0.411 208 D N 2.167 122.543 120.400 -0.040 0.000 2.358 208 D HA 0.498 5.138 4.640 0.000 0.000 0.253 208 D C -1.134 175.169 176.300 0.004 0.000 1.288 208 D CA 0.022 54.002 54.000 -0.032 0.000 0.950 208 D CB 1.110 41.896 40.800 -0.023 0.000 1.197 208 D HN 0.577 nan 8.370 nan 0.000 0.550 209 K N 1.434 121.839 120.400 0.008 0.000 2.680 209 K HA 0.395 4.715 4.320 0.000 0.000 0.295 209 K C -1.291 175.321 176.600 0.021 0.000 1.052 209 K CA -0.882 55.418 56.287 0.021 0.000 0.863 209 K CB 2.075 34.595 32.500 0.034 0.000 1.549 209 K HN 0.046 nan 8.250 nan 0.000 0.391 210 K N 1.233 121.646 120.400 0.022 0.000 2.513 210 K HA 0.274 4.594 4.320 0.000 0.000 0.251 210 K C 0.129 176.740 176.600 0.017 0.000 0.939 210 K CA -0.457 55.844 56.287 0.022 0.000 0.793 210 K CB 1.164 33.675 32.500 0.019 0.000 1.241 210 K HN 0.463 nan 8.250 nan 0.000 0.431 211 I N 1.648 122.227 120.570 0.015 0.000 2.099 211 I HA 0.007 4.177 4.170 0.000 0.000 0.239 211 I C 1.168 177.281 176.117 -0.006 0.000 1.066 211 I CA 1.131 62.429 61.300 -0.004 0.000 1.324 211 I CB -0.325 37.677 38.000 0.003 0.000 1.037 211 I HN 0.679 nan 8.210 nan 0.000 0.401 212 G N -1.563 107.242 108.800 0.008 0.000 2.720 212 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 212 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 212 G C -0.007 174.901 174.900 0.015 0.000 1.437 212 G CA -0.361 44.744 45.100 0.007 0.000 0.886 212 G HN -0.162 nan 8.290 nan 0.000 0.509 213 V N 0.748 120.668 119.914 0.010 0.000 2.427 213 V HA -0.083 4.037 4.120 0.000 0.000 0.248 213 V C 1.697 177.801 176.094 0.016 0.000 1.051 213 V CA 1.956 64.264 62.300 0.012 0.000 1.048 213 V CB -1.087 30.741 31.823 0.007 0.000 0.666 213 V HN 0.857 nan 8.190 nan 0.000 0.456 214 N N 0.311 119.020 118.700 0.015 0.000 2.371 214 N HA 0.356 5.096 4.740 0.000 0.000 0.243 214 N C -0.276 175.254 175.510 0.034 0.000 1.287 214 N CA -0.279 52.783 53.050 0.020 0.000 0.911 214 N CB 0.484 38.981 38.487 0.016 0.000 1.142 214 N HN 0.421 nan 8.380 nan 0.000 0.451 215 Q N -2.938 116.888 119.800 0.043 0.000 2.180 215 Q HA 0.011 4.351 4.340 0.000 0.000 0.258 215 Q C -2.899 173.132 176.000 0.052 0.000 0.977 215 Q CA -0.522 55.319 55.803 0.063 0.000 0.807 215 Q CB -1.285 27.502 28.738 0.082 0.000 3.299 215 Q HN 0.684 nan 8.270 nan 0.000 0.497 216 P HA 0.243 nan 4.420 nan 0.000 0.282 216 P C -0.327 177.000 177.300 0.045 0.000 1.259 216 P CA -0.484 62.645 63.100 0.049 0.000 0.826 216 P CB 0.883 32.614 31.700 0.052 0.000 1.064 217 K N 1.377 121.798 120.400 0.034 0.000 1.984 217 K HA -0.025 4.295 4.320 0.000 0.000 0.209 217 K C 0.737 177.358 176.600 0.034 0.000 1.046 217 K CA 1.605 57.910 56.287 0.031 0.000 0.934 217 K CB 0.087 32.599 32.500 0.021 0.000 0.717 217 K HN 0.328 nan 8.250 nan 0.000 0.438 218 R N -0.290 120.228 120.500 0.031 0.000 2.836 218 R HA 0.441 4.781 4.340 0.000 0.000 0.269 218 R C -1.264 175.054 176.300 0.029 0.000 1.010 218 R CA -0.805 55.313 56.100 0.029 0.000 0.930 218 R CB 1.154 31.463 30.300 0.014 0.000 1.218 218 R HN 0.242 nan 8.270 nan 0.000 0.473 219 I N -1.083 119.503 120.570 0.027 0.000 2.582 219 I HA 0.571 4.741 4.170 0.000 0.000 0.292 219 I C -1.057 175.059 176.117 -0.002 0.000 1.066 219 I CA -0.762 60.552 61.300 0.024 0.000 1.053 219 I CB 2.439 40.467 38.000 0.046 0.000 1.241 219 I HN 0.550 nan 8.210 nan 0.000 0.421 220 E N 3.877 124.072 120.200 -0.009 0.000 2.277 220 E HA 0.408 4.758 4.350 0.000 0.000 0.266 220 E C -0.696 175.888 176.600 -0.028 0.000 0.901 220 E CA -0.947 55.437 56.400 -0.026 0.000 0.782 220 E CB 1.330 31.016 29.700 -0.023 0.000 1.228 220 E HN 0.716 nan 8.360 nan 0.000 0.424 221 N N 0.120 118.796 118.700 -0.039 0.000 2.721 221 N HA -0.204 4.536 4.740 0.000 0.000 0.249 221 N C -0.724 174.765 175.510 -0.035 0.000 1.072 221 N CA 0.831 53.861 53.050 -0.033 0.000 0.710 221 N CB -1.169 37.306 38.487 -0.021 0.000 0.993 221 N HN 0.592 nan 8.380 nan 0.000 0.547 222 A N 0.360 123.159 122.820 -0.034 0.000 2.540 222 A HA 0.239 4.560 4.320 0.000 0.000 0.239 222 A C 0.606 178.183 177.584 -0.011 0.000 1.061 222 A CA 0.485 52.517 52.037 -0.009 0.000 0.758 222 A CB 0.379 19.402 19.000 0.038 0.000 0.991 222 A HN 0.203 nan 8.150 nan 0.000 0.502 223 K N 1.840 122.185 120.400 -0.092 0.000 2.281 223 K HA 0.521 4.841 4.320 0.000 0.000 0.272 223 K C -1.124 175.475 176.600 -0.001 0.000 1.048 223 K CA 0.058 56.217 56.287 -0.214 0.000 0.898 223 K CB 0.909 32.802 32.500 -1.011 0.000 1.128 223 K HN 0.495 nan 8.250 nan 0.000 0.460 224 I N 3.501 124.144 120.570 0.120 0.000 2.336 224 I HA 0.276 4.446 4.170 0.000 0.000 0.292 224 I C -0.836 175.329 176.117 0.079 0.000 0.991 224 I CA -0.662 60.700 61.300 0.103 0.000 1.227 224 I CB 1.142 39.187 38.000 0.074 0.000 1.366 224 I HN 0.319 nan 8.210 nan 0.000 0.466 225 L N 7.981 129.216 121.223 0.020 0.000 2.356 225 L HA 0.608 4.948 4.340 0.000 0.000 0.277 225 L C -0.740 175.883 176.870 -0.412 0.000 0.996 225 L CA -0.387 54.416 54.840 -0.062 0.000 0.822 225 L CB 1.363 43.517 42.059 0.158 0.000 1.256 225 L HN 0.471 nan 8.230 nan 0.000 0.413 226 I N 3.885 124.190 120.570 -0.441 0.000 2.460 226 I HA 0.629 4.799 4.170 0.000 0.000 0.298 226 I C 0.045 175.762 176.117 -0.667 0.000 0.989 226 I CA -0.547 60.422 61.300 -0.552 0.000 1.173 226 I CB 2.016 39.775 38.000 -0.402 0.000 1.338 226 I HN 0.741 nan 8.210 nan 0.000 0.456 227 A N 4.092 126.489 122.820 -0.706 0.000 2.356 227 A HA 0.486 4.806 4.320 0.000 0.000 0.310 227 A C -0.037 177.387 177.584 -0.266 0.000 1.075 227 A CA -0.651 51.050 52.037 -0.561 0.000 0.746 227 A CB 0.990 19.742 19.000 -0.413 0.000 1.221 227 A HN 0.711 nan 8.150 nan 0.000 0.443 228 N N 0.473 119.059 118.700 -0.189 0.000 2.216 228 N HA -0.027 4.713 4.740 0.000 0.000 0.183 228 N C 0.621 176.107 175.510 -0.041 0.000 1.017 228 N CA 1.521 54.526 53.050 -0.075 0.000 0.861 228 N CB 0.098 38.553 38.487 -0.055 0.000 0.986 228 N HN 0.630 nan 8.380 nan 0.000 0.428 229 T N 0.468 114.989 114.554 -0.054 0.000 2.733 229 T HA 0.533 4.883 4.350 0.000 0.000 0.294 229 T C 0.452 175.243 174.700 0.151 0.000 0.956 229 T CA -0.877 61.246 62.100 0.038 0.000 0.987 229 T CB 0.336 69.228 68.868 0.039 0.000 0.920 229 T HN 0.173 nan 8.240 nan 0.000 0.470 230 G N 4.401 113.309 108.800 0.179 0.000 2.636 230 G HA2 0.288 4.248 3.960 0.000 0.000 0.246 230 G HA3 0.288 4.248 3.960 0.000 0.000 0.246 230 G C 1.219 176.315 174.900 0.327 0.000 1.216 230 G CA -0.659 44.589 45.100 0.246 0.000 0.854 230 G HN 0.712 nan 8.290 nan 0.000 0.572 231 M N -0.007 119.787 119.600 0.324 0.000 2.394 231 M HA 0.013 4.493 4.480 0.000 0.000 0.264 231 M C 0.403 176.856 176.300 0.255 0.000 1.073 231 M CA 0.357 55.843 55.300 0.310 0.000 1.111 231 M CB -1.014 31.709 32.600 0.206 0.000 1.401 231 M HN 0.363 nan 8.290 nan 0.000 0.448 232 D N 2.251 122.794 120.400 0.238 0.000 2.601 232 D HA 0.044 4.684 4.640 0.000 0.000 0.229 232 D C 0.145 176.267 176.300 -0.296 0.000 1.140 232 D CA 0.938 55.003 54.000 0.109 0.000 0.862 232 D CB 0.616 41.493 40.800 0.128 0.000 1.192 232 D HN 0.121 nan 8.370 nan 0.000 0.480 233 T N 0.645 114.561 114.554 -1.063 0.000 2.864 233 T HA 0.547 4.897 4.350 0.000 0.000 0.299 233 T C -0.075 174.289 174.700 -0.561 0.000 1.166 233 T CA -0.267 61.392 62.100 -0.734 0.000 1.007 233 T CB 2.439 70.886 68.868 -0.702 0.000 1.219 233 T HN 0.573 nan 8.240 nan 0.000 0.506 234 D N 0.870 121.123 120.400 -0.246 0.000 2.475 234 D HA -0.207 4.433 4.640 0.000 0.000 0.257 234 D C 1.244 177.516 176.300 -0.047 0.000 0.557 234 D CA 0.888 54.824 54.000 -0.106 0.000 1.610 234 D CB -1.337 39.429 40.800 -0.057 0.000 1.356 234 D HN 0.651 nan 8.370 nan 0.000 0.730 235 K N 2.402 122.787 120.400 -0.025 0.000 2.032 235 K HA 0.133 4.453 4.320 0.000 0.000 0.209 235 K C 1.921 178.472 176.600 -0.082 0.000 1.048 235 K CA 1.221 57.498 56.287 -0.016 0.000 0.927 235 K CB 0.419 32.932 32.500 0.023 0.000 0.712 235 K HN 0.676 nan 8.250 nan 0.000 0.441 236 I N -0.532 119.980 120.570 -0.096 0.000 8.306 236 I HA -0.312 3.858 4.170 0.000 0.000 0.309 236 I C -0.706 175.290 176.117 -0.201 0.000 2.244 236 I CA 0.816 62.048 61.300 -0.114 0.000 1.861 236 I CB -0.145 37.807 38.000 -0.080 0.000 3.741 236 I HN 0.390 nan 8.210 nan 0.000 0.365 237 K N 2.043 122.336 120.400 -0.179 0.000 3.123 237 K HA 0.518 4.838 4.320 0.000 0.000 0.209 237 K C -1.515 174.972 176.600 -0.188 0.000 1.132 237 K CA -0.106 56.048 56.287 -0.221 0.000 0.992 237 K CB -0.218 32.196 32.500 -0.144 0.000 0.773 237 K HN 0.350 nan 8.250 nan 0.000 0.458 238 I N 0.523 120.964 120.570 -0.216 0.000 2.675 238 I HA 0.146 4.317 4.170 0.000 0.000 0.284 238 I C 0.454 176.495 176.117 -0.126 0.000 1.285 238 I CA -0.450 60.781 61.300 -0.116 0.000 1.079 238 I CB 1.093 39.073 38.000 -0.034 0.000 1.318 238 I HN -0.083 nan 8.210 nan 0.000 0.439 239 F N 3.258 123.210 119.950 0.003 0.000 2.095 239 F HA 0.059 4.586 4.527 0.000 0.000 0.298 239 F C 2.102 177.904 175.800 0.003 0.000 1.104 239 F CA 1.474 59.476 58.000 0.003 0.000 1.232 239 F CB -0.377 38.626 39.000 0.005 0.000 0.987 239 F HN 0.765 nan 8.300 nan 0.000 0.475 240 G N 0.834 109.754 108.800 0.201 0.000 2.395 240 G HA2 -0.133 3.827 3.960 0.000 0.000 0.300 240 G HA3 -0.133 3.827 3.960 0.000 0.000 0.300 240 G C -0.110 174.839 174.900 0.082 0.000 0.998 240 G CA 0.469 45.632 45.100 0.104 0.000 1.046 240 G HN 0.466 nan 8.290 nan 0.000 0.513 241 S N -1.648 114.104 115.700 0.087 0.000 2.671 241 S HA 0.465 4.935 4.470 0.000 0.000 0.270 241 S C -0.058 174.580 174.600 0.062 0.000 1.166 241 S CA -1.189 57.075 58.200 0.106 0.000 0.868 241 S CB 0.740 63.989 63.200 0.080 0.000 1.190 241 S HN 0.553 nan 8.310 nan 0.000 0.494 242 R N 0.870 121.386 120.500 0.026 0.000 2.502 242 R HA 0.402 4.742 4.340 0.000 0.000 0.292 242 R C -0.789 175.519 176.300 0.014 0.000 0.998 242 R CA 0.258 56.362 56.100 0.005 0.000 1.056 242 R CB -0.128 30.154 30.300 -0.029 0.000 0.939 242 R HN 0.346 nan 8.270 nan 0.000 0.411 243 V N 2.673 122.599 119.914 0.019 0.000 3.167 243 V HA 0.550 4.670 4.120 0.000 0.000 0.310 243 V C -0.283 175.821 176.094 0.015 0.000 1.207 243 V CA -1.044 61.267 62.300 0.019 0.000 1.059 243 V CB 2.383 34.222 31.823 0.026 0.000 1.079 243 V HN 0.656 nan 8.190 nan 0.000 0.446 244 R N 0.362 120.871 120.500 0.014 0.000 2.836 244 R HA 0.894 5.234 4.340 0.000 0.000 0.269 244 R C -2.107 174.200 176.300 0.011 0.000 1.010 244 R CA -0.398 55.709 56.100 0.011 0.000 0.930 244 R CB 2.137 32.443 30.300 0.008 0.000 1.218 244 R HN 0.523 nan 8.270 nan 0.000 0.473 245 V N 1.420 121.339 119.914 0.009 0.000 3.114 245 V HA 0.221 4.341 4.120 0.000 0.000 0.308 245 V C -0.796 175.302 176.094 0.006 0.000 1.168 245 V CA -0.883 61.422 62.300 0.008 0.000 1.015 245 V CB 2.303 34.132 31.823 0.009 0.000 1.050 245 V HN 0.887 nan 8.190 nan 0.000 0.433 246 D N 1.649 122.051 120.400 0.004 0.000 2.688 246 D HA 0.363 5.003 4.640 0.000 0.000 0.228 246 D C 0.219 176.520 176.300 0.002 0.000 1.116 246 D CA 0.625 54.627 54.000 0.002 0.000 1.023 246 D CB -0.224 40.577 40.800 0.001 0.000 1.100 246 D HN 1.215 nan 8.370 nan 0.000 0.487 247 S N -0.900 114.801 115.700 0.003 0.000 3.162 247 S HA -0.165 4.305 4.470 0.000 0.000 0.837 247 S C 0.769 175.372 174.600 0.004 0.000 1.008 247 S CA -0.022 58.180 58.200 0.003 0.000 1.262 247 S CB -1.654 61.546 63.200 0.001 0.000 0.884 247 S HN 0.238 nan 8.310 nan 0.000 0.257 248 T N 1.943 116.500 114.554 0.005 0.000 2.881 248 T HA 0.056 4.406 4.350 0.000 0.000 0.270 248 T C 2.338 177.042 174.700 0.006 0.000 1.068 248 T CA 2.035 64.140 62.100 0.008 0.000 1.131 248 T CB -0.886 67.987 68.868 0.008 0.000 0.871 248 T HN 1.349 nan 8.240 nan 0.000 0.479 249 A N 1.639 124.460 122.820 0.002 0.000 1.940 249 A HA -0.156 4.164 4.320 0.000 0.000 0.219 249 A C 2.210 179.792 177.584 -0.003 0.000 1.176 249 A CA 1.925 53.961 52.037 -0.001 0.000 0.631 249 A CB -0.490 18.507 19.000 -0.005 0.000 0.814 249 A HN 0.353 nan 8.150 nan 0.000 0.446 250 K N -0.444 119.956 120.400 -0.001 0.000 2.097 250 K HA -0.053 4.267 4.320 0.000 0.000 0.206 250 K C 1.676 178.279 176.600 0.005 0.000 1.049 250 K CA 1.405 57.691 56.287 -0.000 0.000 0.933 250 K CB -0.662 31.839 32.500 0.002 0.000 0.717 250 K HN 0.175 nan 8.250 nan 0.000 0.442 251 V N 0.378 120.299 119.914 0.011 0.000 2.594 251 V HA -0.198 3.923 4.120 0.000 0.000 0.253 251 V C 1.964 178.071 176.094 0.022 0.000 1.069 251 V CA 1.853 64.164 62.300 0.018 0.000 1.082 251 V CB -0.521 31.314 31.823 0.021 0.000 0.680 251 V HN 0.449 nan 8.190 nan 0.000 0.469 252 A N 0.693 123.522 122.820 0.015 0.000 1.940 252 A HA -0.287 4.033 4.320 0.000 0.000 0.219 252 A C 2.079 179.683 177.584 0.033 0.000 1.176 252 A CA 2.056 54.105 52.037 0.020 0.000 0.631 252 A CB -0.551 18.452 19.000 0.006 0.000 0.814 252 A HN 0.854 nan 8.150 nan 0.000 0.446 253 E N -0.320 119.888 120.200 0.014 0.000 2.110 253 E HA -0.173 4.177 4.350 0.000 0.000 0.193 253 E C 1.709 178.350 176.600 0.068 0.000 0.988 253 E CA 1.296 57.708 56.400 0.020 0.000 0.804 253 E CB -0.414 29.278 29.700 -0.014 0.000 0.745 253 E HN 0.461 nan 8.360 nan 0.000 0.458 254 I N 2.000 122.596 120.570 0.044 0.000 2.226 254 I HA -0.213 3.957 4.170 0.000 0.000 0.245 254 I C 2.614 178.755 176.117 0.041 0.000 1.100 254 I CA 1.360 62.684 61.300 0.041 0.000 1.374 254 I CB -1.235 36.786 38.000 0.034 0.000 1.057 254 I HN 0.305 nan 8.210 nan 0.000 0.413 255 E N 0.480 120.706 120.200 0.044 0.000 2.110 255 E HA -0.275 4.075 4.350 0.000 0.000 0.193 255 E C 2.222 178.823 176.600 0.000 0.000 0.988 255 E CA 1.202 57.614 56.400 0.021 0.000 0.804 255 E CB -0.376 29.340 29.700 0.027 0.000 0.745 255 E HN 0.542 nan 8.360 nan 0.000 0.458 256 H N -0.057 118.982 119.070 -0.052 0.000 2.387 256 H HA -0.055 4.501 4.556 0.000 0.000 0.299 256 H C 1.755 177.039 175.328 -0.074 0.000 1.090 256 H CA 1.537 57.547 56.048 -0.062 0.000 1.332 256 H CB 0.175 29.911 29.762 -0.042 0.000 1.386 256 H HN 0.222 nan 8.280 nan 0.000 0.516 257 A N 0.943 123.772 122.820 0.014 0.000 1.902 257 A HA -0.201 4.119 4.320 0.000 0.000 0.217 257 A C 2.328 179.836 177.584 -0.127 0.000 1.181 257 A CA 1.804 53.818 52.037 -0.038 0.000 0.623 257 A CB -0.475 18.525 19.000 0.000 0.000 0.818 257 A HN 0.487 nan 8.150 nan 0.000 0.443 258 E N 0.468 120.587 120.200 -0.135 0.000 2.160 258 E HA -0.193 4.157 4.350 0.000 0.000 0.195 258 E C 1.765 178.203 176.600 -0.271 0.000 0.991 258 E CA 1.551 57.851 56.400 -0.166 0.000 0.810 258 E CB -0.112 29.477 29.700 -0.185 0.000 0.742 258 E HN 0.421 nan 8.360 nan 0.000 0.466 259 K N 0.437 120.634 120.400 -0.339 0.000 2.097 259 K HA -0.159 4.161 4.320 0.000 0.000 0.206 259 K C 2.098 178.522 176.600 -0.293 0.000 1.049 259 K CA 1.494 57.565 56.287 -0.360 0.000 0.933 259 K CB -0.443 31.796 32.500 -0.434 0.000 0.717 259 K HN 0.226 nan 8.250 nan 0.000 0.442 260 E N 1.824 121.853 120.200 -0.284 0.000 2.077 260 E HA -0.165 4.185 4.350 0.000 0.000 0.193 260 E C 1.521 178.023 176.600 -0.163 0.000 0.989 260 E CA 1.562 57.843 56.400 -0.199 0.000 0.800 260 E CB 0.060 29.669 29.700 -0.152 0.000 0.746 260 E HN 0.149 nan 8.360 nan 0.000 0.452 261 K N -0.200 120.102 120.400 -0.163 0.000 2.057 261 K HA -0.096 4.224 4.320 0.000 0.000 0.207 261 K C 2.017 178.504 176.600 -0.188 0.000 1.049 261 K CA 1.675 57.852 56.287 -0.183 0.000 0.931 261 K CB -0.396 32.013 32.500 -0.152 0.000 0.714 261 K HN 0.223 nan 8.250 nan 0.000 0.440 262 M N 1.506 121.022 119.600 -0.140 0.000 2.086 262 M HA -0.144 4.336 4.480 0.000 0.000 0.261 262 M C 1.301 177.532 176.300 -0.115 0.000 1.067 262 M CA 1.764 57.008 55.300 -0.094 0.000 1.116 262 M CB -0.053 32.495 32.600 -0.088 0.000 1.348 262 M HN -0.065 nan 8.290 nan 0.000 0.407 263 K N 0.550 120.871 120.400 -0.132 0.000 2.057 263 K HA -0.191 4.129 4.320 0.000 0.000 0.206 263 K C 1.880 178.419 176.600 -0.102 0.000 1.050 263 K CA 1.939 58.158 56.287 -0.112 0.000 0.935 263 K CB -0.801 31.637 32.500 -0.103 0.000 0.715 263 K HN 0.750 nan 8.250 nan 0.000 0.439 264 E N 2.110 122.240 120.200 -0.118 0.000 2.077 264 E HA -0.190 4.160 4.350 0.000 0.000 0.193 264 E C 1.758 178.301 176.600 -0.095 0.000 0.989 264 E CA 1.102 57.443 56.400 -0.098 0.000 0.800 264 E CB -0.209 29.426 29.700 -0.107 0.000 0.746 264 E HN 0.233 nan 8.360 nan 0.000 0.452 265 K N 0.761 121.076 120.400 -0.142 0.000 2.057 265 K HA -0.085 4.235 4.320 0.000 0.000 0.207 265 K C 2.288 178.829 176.600 -0.099 0.000 1.049 265 K CA 1.261 57.488 56.287 -0.100 0.000 0.931 265 K CB -0.250 32.176 32.500 -0.122 0.000 0.714 265 K HN 0.046 nan 8.250 nan 0.000 0.440 266 V N 1.688 121.528 119.914 -0.123 0.000 2.427 266 V HA -0.206 3.914 4.120 0.000 0.000 0.248 266 V C 1.917 177.959 176.094 -0.086 0.000 1.051 266 V CA 1.734 63.953 62.300 -0.134 0.000 1.048 266 V CB -0.146 31.609 31.823 -0.114 0.000 0.666 266 V HN 0.273 nan 8.190 nan 0.000 0.456 267 E N 0.641 120.804 120.200 -0.062 0.000 2.031 267 E HA -0.171 4.179 4.350 0.000 0.000 0.193 267 E C 2.310 178.898 176.600 -0.020 0.000 0.994 267 E CA 1.413 57.789 56.400 -0.039 0.000 0.800 267 E CB -0.421 29.259 29.700 -0.034 0.000 0.752 267 E HN 0.581 nan 8.360 nan 0.000 0.447 268 R N 0.336 120.830 120.500 -0.009 0.000 2.240 268 R HA 0.148 4.488 4.340 0.000 0.000 0.203 268 R C 2.410 178.742 176.300 0.052 0.000 1.011 268 R CA 0.125 56.232 56.100 0.012 0.000 1.007 268 R CB -0.563 29.735 30.300 -0.002 0.000 0.911 268 R HN 0.230 nan 8.270 nan 0.000 0.468 269 I N 1.098 121.695 120.570 0.044 0.000 2.315 269 I HA -0.234 3.936 4.170 0.000 0.000 0.248 269 I C 2.050 178.214 176.117 0.079 0.000 1.117 269 I CA 0.805 62.156 61.300 0.085 0.000 1.404 269 I CB 0.069 38.049 38.000 -0.033 0.000 1.071 269 I HN 0.037 nan 8.210 nan 0.000 0.419 270 L N 1.625 122.858 121.223 0.017 0.000 2.093 270 L HA -0.226 4.114 4.340 0.000 0.000 0.208 270 L C 2.524 179.426 176.870 0.053 0.000 1.085 270 L CA 2.093 56.942 54.840 0.015 0.000 0.755 270 L CB -0.780 41.272 42.059 -0.013 0.000 0.904 270 L HN 0.262 nan 8.230 nan 0.000 0.435 271 K N -1.862 118.574 120.400 0.059 0.000 2.103 271 K HA -0.283 4.037 4.320 0.000 0.000 0.207 271 K C 2.154 178.830 176.600 0.127 0.000 1.048 271 K CA 2.105 58.431 56.287 0.064 0.000 0.930 271 K CB -0.946 31.576 32.500 0.036 0.000 0.716 271 K HN 0.562 nan 8.250 nan 0.000 0.444 272 H N 0.080 119.170 119.070 0.034 0.000 2.389 272 H HA -0.051 4.505 4.556 0.000 0.000 0.299 272 H C 1.008 176.363 175.328 0.045 0.000 1.081 272 H CA 0.766 56.844 56.048 0.050 0.000 1.345 272 H CB 0.154 29.965 29.762 0.081 0.000 1.393 272 H HN 0.618 nan 8.280 nan 0.000 0.520 273 G N 0.421 109.307 108.800 0.143 0.000 2.157 273 G HA2 -0.283 3.677 3.960 0.000 0.000 0.239 273 G HA3 -0.283 3.677 3.960 0.000 0.000 0.239 273 G C 0.235 175.136 174.900 0.001 0.000 0.982 273 G CA 0.152 45.279 45.100 0.046 0.000 0.650 273 G HN 0.492 nan 8.290 nan 0.000 0.527 274 I N 0.598 121.176 120.570 0.013 0.000 3.279 274 I HA -0.209 3.961 4.170 0.000 0.000 0.327 274 I C 0.925 177.060 176.117 0.030 0.000 1.037 274 I CA 2.099 63.405 61.300 0.009 0.000 1.970 274 I CB 0.240 38.318 38.000 0.129 0.000 1.069 274 I HN 0.380 nan 8.210 nan 0.000 0.417 275 N N 3.760 122.486 118.700 0.043 0.000 2.612 275 N HA 0.263 5.003 4.740 0.000 0.000 0.224 275 N C -0.598 175.015 175.510 0.171 0.000 1.051 275 N CA 0.399 53.498 53.050 0.081 0.000 0.889 275 N CB 0.368 38.875 38.487 0.034 0.000 1.449 275 N HN 0.668 nan 8.380 nan 0.000 0.442 276 C N -0.295 119.123 119.300 0.196 0.000 2.994 276 C HA 0.686 5.146 4.460 0.000 0.000 0.305 276 C C -1.943 173.224 174.990 0.295 0.000 1.251 276 C CA -1.108 58.049 59.018 0.231 0.000 1.478 276 C CB 0.325 28.161 27.740 0.160 0.000 1.922 276 C HN 0.285 nan 8.230 nan 0.000 0.472 277 F N 5.288 125.285 119.950 0.078 0.000 2.536 277 F HA 0.676 5.203 4.527 -0.000 0.000 0.322 277 F C -0.661 175.097 175.800 -0.071 0.000 1.144 277 F CA -0.670 57.340 58.000 0.016 0.000 0.924 277 F CB 1.108 40.057 39.000 -0.085 0.000 1.181 277 F HN 0.653 nan 8.300 nan 0.000 0.438 278 I N 7.119 127.404 120.570 -0.476 0.000 2.354 278 I HA 0.381 4.551 4.170 0.000 0.000 0.286 278 I C -1.348 174.490 176.117 -0.466 0.000 1.007 278 I CA -0.355 60.746 61.300 -0.332 0.000 1.167 278 I CB 0.436 38.258 38.000 -0.296 0.000 1.320 278 I HN 0.526 nan 8.210 nan 0.000 0.458 279 N N 7.355 125.936 118.700 -0.199 0.000 2.476 279 N HA 0.229 4.969 4.740 0.000 0.000 0.257 279 N C -0.557 174.895 175.510 -0.096 0.000 0.970 279 N CA -0.466 52.519 53.050 -0.109 0.000 0.938 279 N CB 1.490 40.110 38.487 0.222 0.000 1.144 279 N HN 0.580 nan 8.380 nan 0.000 0.500 280 R N 4.094 124.509 120.500 -0.142 0.000 3.710 280 R HA 0.059 4.399 4.340 0.000 0.000 0.201 280 R C -0.752 175.424 176.300 -0.207 0.000 1.641 280 R CA 0.289 56.280 56.100 -0.181 0.000 1.390 280 R CB -0.817 29.464 30.300 -0.031 0.000 1.341 280 R HN 0.854 nan 8.270 nan 0.000 0.728 281 Q N 0.166 119.853 119.800 -0.189 0.000 2.997 281 Q HA 0.000 4.341 4.340 0.000 0.000 0.269 281 Q C -1.388 174.701 176.000 0.149 0.000 0.939 281 Q CA -1.025 54.778 55.803 -0.001 0.000 0.850 281 Q CB -0.223 28.539 28.738 0.039 0.000 1.953 281 Q HN -0.010 nan 8.270 nan 0.000 0.564 282 L N 1.363 122.720 121.223 0.223 0.000 2.499 282 L HA 0.385 4.725 4.340 0.000 0.000 0.281 282 L C 0.649 177.622 176.870 0.172 0.000 1.234 282 L CA 0.372 55.322 54.840 0.184 0.000 0.839 282 L CB -0.350 41.803 42.059 0.157 0.000 1.104 282 L HN 0.783 nan 8.230 nan 0.000 0.500 283 I N 0.753 121.415 120.570 0.154 0.000 2.797 283 I HA 0.359 4.529 4.170 0.000 0.000 0.307 283 I C -1.323 174.905 176.117 0.185 0.000 1.033 283 I CA -0.771 60.625 61.300 0.159 0.000 1.071 283 I CB 2.455 40.504 38.000 0.081 0.000 1.255 283 I HN 0.411 nan 8.210 nan 0.000 0.445 284 Y N 5.292 125.623 120.300 0.053 0.000 2.331 284 Y HA 0.366 4.916 4.550 -0.000 0.000 0.338 284 Y C 0.977 176.895 175.900 0.030 0.000 0.992 284 Y CA -0.613 57.517 58.100 0.051 0.000 1.121 284 Y CB 1.042 39.550 38.460 0.079 0.000 1.184 284 Y HN 0.577 nan 8.280 nan 0.000 0.469 285 N N 3.281 121.758 118.700 -0.372 0.000 2.289 285 N HA -0.230 4.510 4.740 0.000 0.000 0.184 285 N C 1.247 176.551 175.510 -0.342 0.000 1.016 285 N CA 1.342 54.166 53.050 -0.376 0.000 0.872 285 N CB -0.323 37.846 38.487 -0.529 0.000 0.973 285 N HN 0.761 nan 8.380 nan 0.000 0.433 286 Y N 0.848 121.051 120.300 -0.162 0.000 2.207 286 Y HA -0.078 4.472 4.550 0.000 0.000 0.287 286 Y C -0.435 175.471 175.900 0.010 0.000 1.156 286 Y CA 1.030 59.094 58.100 -0.060 0.000 1.182 286 Y CB -1.350 37.094 38.460 -0.027 0.000 0.979 286 Y HN 0.175 nan 8.280 nan 0.000 0.521 287 P HA -0.120 nan 4.420 nan 0.000 0.220 287 P C 1.197 178.705 177.300 0.346 0.000 1.148 287 P CA 1.419 64.694 63.100 0.291 0.000 0.803 287 P CB 0.109 32.015 31.700 0.344 0.000 0.782 288 E N 0.006 120.268 120.200 0.104 0.000 2.077 288 E HA -0.196 4.154 4.350 0.000 0.000 0.193 288 E C 2.009 178.656 176.600 0.079 0.000 0.989 288 E CA 1.309 57.736 56.400 0.046 0.000 0.800 288 E CB -0.822 28.838 29.700 -0.067 0.000 0.746 288 E HN 0.469 nan 8.360 nan 0.000 0.452 289 Q N -0.113 119.707 119.800 0.034 0.000 2.083 289 Q HA -0.066 4.275 4.340 0.000 0.000 0.198 289 Q C 2.262 178.300 176.000 0.062 0.000 0.969 289 Q CA 0.754 56.574 55.803 0.028 0.000 0.838 289 Q CB -0.169 28.571 28.738 0.004 0.000 0.900 289 Q HN 0.132 nan 8.270 nan 0.000 0.436 290 L N -0.134 121.135 121.223 0.077 0.000 2.056 290 L HA -0.112 4.228 4.340 0.000 0.000 0.207 290 L C 1.834 178.686 176.870 -0.029 0.000 1.078 290 L CA 1.649 56.489 54.840 -0.000 0.000 0.749 290 L CB -0.389 41.636 42.059 -0.056 0.000 0.901 290 L HN 0.072 nan 8.230 nan 0.000 0.433 291 F N -0.242 119.706 119.950 -0.004 0.000 2.102 291 F HA -0.061 4.467 4.527 0.000 0.000 0.298 291 F C 2.473 178.282 175.800 0.014 0.000 1.105 291 F CA 1.590 59.596 58.000 0.010 0.000 1.239 291 F CB -1.299 37.709 39.000 0.012 0.000 0.991 291 F HN 0.171 nan 8.300 nan 0.000 0.474 292 G N -0.600 108.316 108.800 0.194 0.000 2.422 292 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 292 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 292 G C 1.855 176.796 174.900 0.068 0.000 1.146 292 G CA 0.810 45.977 45.100 0.110 0.000 0.769 292 G HN 0.460 nan 8.290 nan 0.000 0.547 293 A N 0.999 123.847 122.820 0.048 0.000 1.969 293 A HA 0.336 4.656 4.320 0.000 0.000 0.218 293 A C 2.776 180.366 177.584 0.009 0.000 1.169 293 A CA 2.049 54.098 52.037 0.019 0.000 0.635 293 A CB -0.620 18.382 19.000 0.003 0.000 0.810 293 A HN 0.690 nan 8.150 nan 0.000 0.445 294 A N -1.678 121.142 122.820 0.000 0.000 1.855 294 A HA 0.320 4.640 4.320 0.000 0.000 0.215 294 A C 2.047 179.636 177.584 0.009 0.000 1.191 294 A CA 2.101 54.122 52.037 -0.026 0.000 0.613 294 A CB -0.851 18.088 19.000 -0.102 0.000 0.829 294 A HN 1.851 nan 8.150 nan 0.000 0.442 295 G N -3.132 105.696 108.800 0.047 0.000 2.183 295 G HA2 0.007 3.967 3.960 0.000 0.000 0.168 295 G HA3 0.007 3.967 3.960 0.000 0.000 0.168 295 G C -0.041 174.909 174.900 0.082 0.000 1.008 295 G CA -0.018 45.111 45.100 0.049 0.000 0.677 295 G HN 0.926 nan 8.290 nan 0.000 0.498 296 V N 1.105 121.104 119.914 0.140 0.000 2.919 296 V HA 0.889 5.009 4.120 0.000 0.000 0.316 296 V C 0.216 176.470 176.094 0.268 0.000 1.077 296 V CA -0.680 61.766 62.300 0.243 0.000 0.977 296 V CB 2.101 34.161 31.823 0.395 0.000 1.039 296 V HN 0.446 nan 8.190 nan 0.000 0.441 297 M N 2.437 122.182 119.600 0.242 0.000 2.327 297 M HA 0.828 5.308 4.480 0.000 0.000 0.298 297 M C -0.866 175.493 176.300 0.099 0.000 1.065 297 M CA -0.429 54.958 55.300 0.146 0.000 0.916 297 M CB 1.810 34.476 32.600 0.110 0.000 1.630 297 M HN 0.827 nan 8.290 nan 0.000 0.442 298 A N 4.283 127.094 122.820 -0.015 0.000 2.320 298 A HA 0.841 5.161 4.320 0.000 0.000 0.334 298 A C -1.224 176.361 177.584 0.001 0.000 1.147 298 A CA -0.659 51.339 52.037 -0.066 0.000 0.820 298 A CB 0.948 19.782 19.000 -0.278 0.000 1.218 298 A HN 0.748 nan 8.150 nan 0.000 0.482 299 I N 1.533 122.119 120.570 0.026 0.000 2.437 299 I HA 0.225 4.395 4.170 0.000 0.000 0.279 299 I C 0.244 176.386 176.117 0.042 0.000 1.028 299 I CA -0.130 61.184 61.300 0.024 0.000 1.142 299 I CB 1.499 39.503 38.000 0.006 0.000 1.266 299 I HN 0.677 nan 8.210 nan 0.000 0.461 300 E N 6.268 126.499 120.200 0.051 0.000 2.344 300 E HA -0.045 4.305 4.350 0.000 0.000 0.270 300 E C 0.329 177.016 176.600 0.146 0.000 1.021 300 E CA 0.175 56.627 56.400 0.087 0.000 0.887 300 E CB 0.318 30.058 29.700 0.067 0.000 0.997 300 E HN 0.606 nan 8.360 nan 0.000 0.429 301 H N 1.670 120.762 119.070 0.036 0.000 2.748 301 H HA -0.214 4.343 4.556 0.000 0.000 0.322 301 H C -1.440 173.899 175.328 0.018 0.000 1.208 301 H CA 0.665 56.733 56.048 0.033 0.000 1.151 301 H CB -1.230 28.552 29.762 0.034 0.000 1.505 301 H HN 0.491 nan 8.280 nan 0.000 0.429 302 A N 2.760 125.547 122.820 -0.055 0.000 2.395 302 A HA 0.293 4.613 4.320 0.000 0.000 0.286 302 A C 0.241 177.737 177.584 -0.147 0.000 1.193 302 A CA -0.114 51.885 52.037 -0.062 0.000 0.852 302 A CB 0.174 19.113 19.000 -0.101 0.000 1.118 302 A HN 0.510 nan 8.150 nan 0.000 0.524 303 D N 1.115 121.475 120.400 -0.067 0.000 2.390 303 D HA 0.068 4.708 4.640 0.000 0.000 0.236 303 D C 0.746 177.010 176.300 -0.060 0.000 1.189 303 D CA 0.238 54.202 54.000 -0.061 0.000 0.887 303 D CB 0.173 41.024 40.800 0.084 0.000 1.198 303 D HN 0.502 nan 8.370 nan 0.000 0.444 304 F N 1.198 121.055 119.950 -0.155 0.000 2.146 304 F HA -0.165 4.362 4.527 0.000 0.000 0.298 304 F C 2.139 177.849 175.800 -0.150 0.000 1.096 304 F CA 0.994 58.900 58.000 -0.158 0.000 1.275 304 F CB -0.223 38.703 39.000 -0.123 0.000 1.008 304 F HN 0.250 nan 8.300 nan 0.000 0.480 305 V N 0.008 119.927 119.914 0.009 0.000 2.287 305 V HA -0.227 3.893 4.120 0.000 0.000 0.248 305 V C 2.392 178.340 176.094 -0.243 0.000 1.053 305 V CA 2.427 64.702 62.300 -0.042 0.000 1.027 305 V CB -1.187 30.677 31.823 0.068 0.000 0.646 305 V HN 0.447 nan 8.190 nan 0.000 0.447 306 G N -1.169 107.442 108.800 -0.314 0.000 2.471 306 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 306 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 306 G C 1.580 175.919 174.900 -0.934 0.000 1.125 306 G CA 1.050 45.701 45.100 -0.748 0.000 0.775 306 G HN 0.474 nan 8.290 nan 0.000 0.548 307 V N 0.646 120.138 119.914 -0.704 0.000 2.358 307 V HA -0.104 4.016 4.120 0.000 0.000 0.246 307 V C 2.747 178.414 176.094 -0.711 0.000 1.047 307 V CA 1.757 63.617 62.300 -0.732 0.000 1.035 307 V CB -0.227 31.122 31.823 -0.791 0.000 0.658 307 V HN 0.268 nan 8.190 nan 0.000 0.452 308 E N 0.412 120.177 120.200 -0.725 0.000 2.072 308 E HA -0.158 4.192 4.350 0.000 0.000 0.191 308 E C 2.403 178.786 176.600 -0.361 0.000 0.985 308 E CA 1.054 57.150 56.400 -0.507 0.000 0.801 308 E CB -0.281 29.203 29.700 -0.360 0.000 0.750 308 E HN 0.574 nan 8.360 nan 0.000 0.452 309 R N 0.369 120.644 120.500 -0.375 0.000 2.092 309 R HA -0.030 4.310 4.340 0.000 0.000 0.231 309 R C 2.345 178.452 176.300 -0.322 0.000 1.119 309 R CA 0.561 56.495 56.100 -0.276 0.000 0.970 309 R CB -0.285 29.871 30.300 -0.239 0.000 0.864 309 R HN 0.105 nan 8.270 nan 0.000 0.440 310 L N 0.854 121.758 121.223 -0.531 0.000 2.201 310 L HA -0.037 4.303 4.340 0.000 0.000 0.212 310 L C 2.089 178.724 176.870 -0.392 0.000 1.105 310 L CA 1.559 56.068 54.840 -0.551 0.000 0.775 310 L CB -0.980 40.607 42.059 -0.786 0.000 0.913 310 L HN 0.151 nan 8.230 nan 0.000 0.440 311 A N -0.433 122.180 122.820 -0.344 0.000 1.898 311 A HA -0.181 4.139 4.320 0.000 0.000 0.216 311 A C 2.165 179.657 177.584 -0.153 0.000 1.181 311 A CA 1.299 53.192 52.037 -0.240 0.000 0.620 311 A CB -0.646 18.219 19.000 -0.225 0.000 0.819 311 A HN 0.399 nan 8.150 nan 0.000 0.442 312 L N 0.286 121.426 121.223 -0.139 0.000 2.093 312 L HA -0.095 4.245 4.340 0.000 0.000 0.208 312 L C 2.396 179.242 176.870 -0.040 0.000 1.085 312 L CA 1.925 56.720 54.840 -0.075 0.000 0.755 312 L CB -0.847 41.175 42.059 -0.062 0.000 0.904 312 L HN 0.264 nan 8.230 nan 0.000 0.435 313 V N -0.700 119.187 119.914 -0.044 0.000 2.270 313 V HA -0.251 3.869 4.120 0.000 0.000 0.245 313 V C 2.673 178.808 176.094 0.069 0.000 1.043 313 V CA 2.174 64.494 62.300 0.032 0.000 1.014 313 V CB -0.829 31.027 31.823 0.055 0.000 0.645 313 V HN 0.496 nan 8.190 nan 0.000 0.447 314 T N -1.909 112.657 114.554 0.020 0.000 2.735 314 T HA 0.196 4.546 4.350 0.000 0.000 0.256 314 T C 1.439 176.172 174.700 0.055 0.000 1.042 314 T CA 2.239 64.388 62.100 0.083 0.000 1.147 314 T CB 0.193 69.072 68.868 0.018 0.000 0.865 314 T HN 0.777 nan 8.240 nan 0.000 0.421 315 G N -1.019 107.784 108.800 0.004 0.000 2.617 315 G HA2 0.190 4.151 3.960 0.000 0.000 0.197 315 G HA3 0.190 4.151 3.960 0.000 0.000 0.197 315 G C 1.390 176.283 174.900 -0.012 0.000 1.017 315 G CA 0.527 45.632 45.100 0.008 0.000 0.713 315 G HN 1.425 nan 8.290 nan 0.000 0.481 316 G N 0.945 109.727 108.800 -0.029 0.000 2.720 316 G HA2 0.199 4.159 3.960 0.000 0.000 0.293 316 G HA3 0.199 4.159 3.960 0.000 0.000 0.293 316 G C 0.282 175.156 174.900 -0.042 0.000 1.256 316 G CA 2.160 47.221 45.100 -0.065 0.000 0.974 316 G HN 2.365 nan 8.290 nan 0.000 0.551 317 E N -2.231 117.945 120.200 -0.040 0.000 5.510 317 E HA 0.243 4.593 4.350 0.000 0.000 0.514 317 E C -1.727 174.851 176.600 -0.037 0.000 1.869 317 E CA -0.462 55.920 56.400 -0.029 0.000 2.803 317 E CB -0.535 29.139 29.700 -0.044 0.000 0.953 317 E HN 1.119 nan 8.360 nan 0.000 0.345 318 I N 0.882 121.436 120.570 -0.026 0.000 2.503 318 I HA 0.603 4.773 4.170 0.000 0.000 0.282 318 I C -0.892 175.211 176.117 -0.023 0.000 1.059 318 I CA -0.280 61.003 61.300 -0.027 0.000 1.081 318 I CB 0.890 38.882 38.000 -0.013 0.000 1.210 318 I HN 0.716 nan 8.210 nan 0.000 0.450 319 A N 4.254 127.035 122.820 -0.066 0.000 2.357 319 A HA 0.842 5.162 4.320 0.000 0.000 0.295 319 A C -0.229 177.290 177.584 -0.110 0.000 1.121 319 A CA -0.441 51.543 52.037 -0.090 0.000 0.742 319 A CB 1.072 19.919 19.000 -0.256 0.000 1.181 319 A HN 0.727 nan 8.150 nan 0.000 0.454 320 S N 0.515 116.172 115.700 -0.071 0.000 2.772 320 S HA -0.052 4.418 4.470 0.000 0.000 0.857 320 S C 0.205 174.804 174.600 -0.001 0.000 0.842 320 S CA -0.029 58.161 58.200 -0.017 0.000 1.520 320 S CB -1.392 61.824 63.200 0.027 0.000 1.093 320 S HN 2.294 nan 8.310 nan 0.000 0.224 321 T N 0.755 115.298 114.554 -0.018 0.000 2.616 321 T HA 0.330 4.680 4.350 0.000 0.000 0.327 321 T C 1.034 175.696 174.700 -0.062 0.000 1.049 321 T CA 0.104 62.161 62.100 -0.070 0.000 1.022 321 T CB -0.080 68.825 68.868 0.062 0.000 1.009 321 T HN 0.441 nan 8.240 nan 0.000 0.535 322 F N 0.509 120.526 119.950 0.112 0.000 2.605 322 F HA 0.007 4.534 4.527 0.000 0.000 0.296 322 F C 1.906 177.470 175.800 -0.393 0.000 1.146 322 F CA 0.622 58.449 58.000 -0.288 0.000 1.478 322 F CB -0.729 38.214 39.000 -0.094 0.000 1.107 322 F HN 0.493 nan 8.300 nan 0.000 0.600 323 D N -1.108 119.242 120.400 -0.084 0.000 2.378 323 D HA -0.145 4.495 4.640 0.000 0.000 0.222 323 D C 1.841 178.092 176.300 -0.082 0.000 0.980 323 D CA 0.917 54.880 54.000 -0.060 0.000 0.907 323 D CB -0.616 40.181 40.800 -0.005 0.000 0.899 323 D HN 0.516 nan 8.370 nan 0.000 0.527 324 H N -1.451 117.620 119.070 0.001 0.000 2.518 324 H HA 0.088 4.644 4.556 0.000 0.000 0.289 324 H C -1.783 173.551 175.328 0.011 0.000 1.051 324 H CA -0.192 55.842 56.048 -0.024 0.000 1.280 324 H CB -1.842 27.871 29.762 -0.081 0.000 1.380 324 H HN 0.133 nan 8.280 nan 0.000 0.566 325 P HA 0.011 nan 4.420 nan 0.000 0.285 325 P C 0.396 177.653 177.300 -0.071 0.000 1.282 325 P CA 0.721 63.859 63.100 0.064 0.000 0.778 325 P CB 0.483 32.193 31.700 0.017 0.000 1.222 326 E N -2.025 117.988 120.200 -0.312 0.000 3.365 326 E HA -0.310 4.040 4.350 0.000 0.000 0.286 326 E C 0.603 177.106 176.600 -0.162 0.000 1.466 326 E CA 1.161 57.342 56.400 -0.364 0.000 1.995 326 E CB -2.272 27.299 29.700 -0.216 0.000 1.981 326 E HN 0.057 nan 8.360 nan 0.000 0.495 327 L N 0.360 121.527 121.223 -0.093 0.000 2.265 327 L HA -0.034 4.306 4.340 0.000 0.000 0.215 327 L C 2.686 179.543 176.870 -0.023 0.000 1.117 327 L CA 1.755 56.571 54.840 -0.039 0.000 0.782 327 L CB -0.911 41.132 42.059 -0.027 0.000 0.914 327 L HN 0.574 nan 8.230 nan 0.000 0.441 328 V N -2.312 117.587 119.914 -0.023 0.000 2.407 328 V HA -0.142 3.978 4.120 0.000 0.000 0.248 328 V C 1.483 177.577 176.094 0.001 0.000 1.055 328 V CA 1.145 63.442 62.300 -0.005 0.000 1.049 328 V CB -0.318 31.512 31.823 0.011 0.000 0.662 328 V HN 0.232 nan 8.190 nan 0.000 0.455 329 K N 0.846 121.249 120.400 0.005 0.000 2.109 329 K HA 0.561 4.881 4.320 0.000 0.000 0.243 329 K C -0.694 175.917 176.600 0.018 0.000 1.006 329 K CA -0.671 55.625 56.287 0.016 0.000 0.917 329 K CB 1.447 33.983 32.500 0.060 0.000 1.081 329 K HN 0.200 nan 8.250 nan 0.000 0.468 330 L N 0.974 122.217 121.223 0.033 0.000 2.404 330 L HA 0.397 4.737 4.340 0.000 0.000 0.272 330 L C 0.318 177.240 176.870 0.087 0.000 0.980 330 L CA -0.495 54.377 54.840 0.054 0.000 0.836 330 L CB 1.111 43.189 42.059 0.031 0.000 1.238 330 L HN 0.703 nan 8.230 nan 0.000 0.408 331 G N 1.409 110.299 108.800 0.151 0.000 2.379 331 G HA2 0.587 4.547 3.960 0.000 0.000 0.327 331 G HA3 0.587 4.547 3.960 0.000 0.000 0.327 331 G C -0.336 174.653 174.900 0.149 0.000 1.145 331 G CA -0.275 44.926 45.100 0.168 0.000 0.905 331 G HN 0.588 nan 8.290 nan 0.000 0.466 332 S N -0.873 114.944 115.700 0.195 0.000 2.472 332 S HA 0.511 4.981 4.470 0.000 0.000 0.303 332 S C -0.016 174.634 174.600 0.084 0.000 1.099 332 S CA -0.855 57.440 58.200 0.159 0.000 1.077 332 S CB 1.035 64.368 63.200 0.221 0.000 1.031 332 S HN 1.280 nan 8.310 nan 0.000 0.487 333 C N 3.388 122.689 119.300 0.002 0.000 2.492 333 C HA 0.672 5.132 4.460 0.000 0.000 0.284 333 C C 0.862 175.791 174.990 -0.102 0.000 1.082 333 C CA -0.835 58.148 59.018 -0.057 0.000 1.555 333 C CB -0.228 27.498 27.740 -0.024 0.000 1.798 333 C HN 1.008 nan 8.230 nan 0.000 0.413 334 K N 1.418 121.699 120.400 -0.200 0.000 2.225 334 K HA 0.410 4.730 4.320 0.000 0.000 0.204 334 K C -0.247 176.259 176.600 -0.155 0.000 1.047 334 K CA 0.802 56.992 56.287 -0.161 0.000 0.970 334 K CB 0.283 32.685 32.500 -0.164 0.000 0.939 334 K HN 0.739 nan 8.250 nan 0.000 0.472 335 L N 0.804 121.891 121.223 -0.227 0.000 3.729 335 L HA 0.355 4.695 4.340 0.000 0.000 0.263 335 L C -2.052 174.714 176.870 -0.174 0.000 0.992 335 L CA -0.128 54.621 54.840 -0.152 0.000 1.118 335 L CB 1.009 43.007 42.059 -0.101 0.000 1.885 335 L HN 0.049 nan 8.230 nan 0.000 0.531 336 I N 4.682 125.206 120.570 -0.078 0.000 2.411 336 I HA 0.542 4.712 4.170 0.000 0.000 0.284 336 I C -0.586 175.558 176.117 0.045 0.000 1.012 336 I CA -0.265 61.040 61.300 0.009 0.000 1.119 336 I CB 1.672 39.737 38.000 0.107 0.000 1.261 336 I HN 0.707 nan 8.210 nan 0.000 0.448 337 E N 5.186 125.426 120.200 0.067 0.000 2.367 337 E HA 0.455 4.805 4.350 0.000 0.000 0.273 337 E C -1.281 175.382 176.600 0.105 0.000 0.903 337 E CA -0.998 55.442 56.400 0.066 0.000 0.764 337 E CB 2.363 32.084 29.700 0.034 0.000 1.252 337 E HN 0.468 nan 8.360 nan 0.000 0.446 338 E N 2.097 122.346 120.200 0.082 0.000 2.200 338 E HA 0.372 4.722 4.350 0.000 0.000 0.283 338 E C -1.121 175.533 176.600 0.091 0.000 1.015 338 E CA -0.667 55.784 56.400 0.085 0.000 0.819 338 E CB 1.325 31.057 29.700 0.053 0.000 1.081 338 E HN 0.394 nan 8.360 nan 0.000 0.397 339 V N 4.441 124.440 119.914 0.141 0.000 3.074 339 V HA 0.403 4.523 4.120 0.000 0.000 0.314 339 V C -0.173 175.974 176.094 0.090 0.000 1.117 339 V CA -0.989 61.370 62.300 0.099 0.000 1.014 339 V CB 2.132 34.003 31.823 0.080 0.000 1.057 339 V HN 0.783 nan 8.190 nan 0.000 0.438 340 M N 3.239 122.866 119.600 0.046 0.000 2.129 340 M HA 0.506 4.986 4.480 0.000 0.000 0.348 340 M C -1.214 175.108 176.300 0.037 0.000 1.116 340 M CA -0.416 54.909 55.300 0.040 0.000 1.022 340 M CB 1.272 33.884 32.600 0.020 0.000 1.599 340 M HN 0.306 nan 8.290 nan 0.000 0.449 341 I N 3.491 124.096 120.570 0.058 0.000 2.306 341 I HA 0.394 4.564 4.170 0.000 0.000 0.288 341 I C 1.013 177.151 176.117 0.035 0.000 1.036 341 I CA 0.527 61.855 61.300 0.047 0.000 1.221 341 I CB -0.071 37.978 38.000 0.083 0.000 1.385 341 I HN 1.050 nan 8.210 nan 0.000 0.472 342 G N 6.048 114.861 108.800 0.021 0.000 3.031 342 G HA2 -0.295 3.665 3.960 0.000 0.000 0.289 342 G HA3 -0.295 3.665 3.960 0.000 0.000 0.289 342 G C 0.173 175.084 174.900 0.017 0.000 1.393 342 G CA 1.104 46.217 45.100 0.022 0.000 1.010 342 G HN 0.780 nan 8.290 nan 0.000 0.579 343 E N -1.672 118.540 120.200 0.020 0.000 6.030 343 E HA 0.105 4.455 4.350 0.000 0.000 0.553 343 E C -0.848 175.767 176.600 0.024 0.000 1.705 343 E CA 0.959 57.373 56.400 0.023 0.000 3.049 343 E CB -1.193 28.524 29.700 0.028 0.000 0.783 343 E HN 1.019 nan 8.360 nan 0.000 0.263 344 D N 0.827 121.242 120.400 0.025 0.000 2.423 344 D HA 0.222 4.862 4.640 0.000 0.000 0.238 344 D C -0.666 175.649 176.300 0.025 0.000 1.142 344 D CA 0.490 54.503 54.000 0.022 0.000 0.884 344 D CB 0.525 41.337 40.800 0.019 0.000 1.199 344 D HN 0.347 nan 8.370 nan 0.000 0.438 345 K N 2.448 122.860 120.400 0.020 0.000 2.201 345 K HA 0.425 4.746 4.320 0.000 0.000 0.278 345 K C -0.684 175.920 176.600 0.006 0.000 1.027 345 K CA -0.689 55.613 56.287 0.024 0.000 0.909 345 K CB 1.071 33.586 32.500 0.024 0.000 1.062 345 K HN 0.257 nan 8.250 nan 0.000 0.465 346 L N 2.448 123.668 121.223 -0.006 0.000 2.283 346 L HA 0.572 4.912 4.340 0.000 0.000 0.259 346 L C -0.504 176.301 176.870 -0.109 0.000 1.027 346 L CA -0.775 54.006 54.840 -0.098 0.000 0.828 346 L CB 1.175 43.099 42.059 -0.224 0.000 1.380 346 L HN 0.553 nan 8.230 nan 0.000 0.425 347 I N -0.194 120.273 120.570 -0.172 0.000 2.404 347 I HA 0.395 4.565 4.170 0.000 0.000 0.293 347 I C -1.143 174.866 176.117 -0.179 0.000 0.992 347 I CA -0.371 60.886 61.300 -0.071 0.000 1.149 347 I CB 0.998 39.006 38.000 0.014 0.000 1.315 347 I HN 0.592 nan 8.210 nan 0.000 0.446 348 H N 6.742 125.839 119.070 0.046 0.000 2.511 348 H HA 0.279 4.835 4.556 0.000 0.000 0.328 348 H C -1.202 174.189 175.328 0.106 0.000 1.044 348 H CA -0.254 55.823 56.048 0.049 0.000 1.212 348 H CB 1.282 31.040 29.762 -0.006 0.000 1.428 348 H HN 0.414 nan 8.280 nan 0.000 0.483 349 F N 3.980 124.004 119.950 0.123 0.000 2.391 349 F HA 0.454 4.981 4.527 0.000 0.000 0.359 349 F C -0.151 175.715 175.800 0.110 0.000 1.122 349 F CA -0.300 57.767 58.000 0.113 0.000 1.120 349 F CB 0.367 39.450 39.000 0.137 0.000 1.142 349 F HN 0.578 nan 8.300 nan 0.000 0.483 350 S N 2.903 118.379 115.700 -0.373 0.000 2.685 350 S HA 0.730 5.200 4.470 0.000 0.000 0.282 350 S C 0.173 174.599 174.600 -0.290 0.000 1.159 350 S CA -0.445 57.643 58.200 -0.186 0.000 0.833 350 S CB 1.230 64.389 63.200 -0.067 0.000 1.151 350 S HN 1.697 nan 8.310 nan 0.000 0.485 351 G N -0.253 108.470 108.800 -0.129 0.000 2.176 351 G HA2 -0.176 3.784 3.960 0.000 0.000 0.252 351 G HA3 -0.176 3.784 3.960 0.000 0.000 0.252 351 G C 0.181 175.032 174.900 -0.082 0.000 1.024 351 G CA -0.035 45.007 45.100 -0.097 0.000 0.755 351 G HN 1.944 nan 8.290 nan 0.000 0.507 352 V N 0.171 120.064 119.914 -0.035 0.000 2.509 352 V HA 0.474 4.594 4.120 0.000 0.000 0.297 352 V C 1.631 177.753 176.094 0.046 0.000 1.014 352 V CA 1.111 63.448 62.300 0.061 0.000 1.127 352 V CB 0.515 32.446 31.823 0.180 0.000 0.925 352 V HN 1.537 nan 8.190 nan 0.000 0.480 353 A N 5.911 128.757 122.820 0.043 0.000 1.972 353 A HA -0.100 4.220 4.320 0.000 0.000 0.219 353 A C 1.747 179.354 177.584 0.038 0.000 1.169 353 A CA 1.889 53.944 52.037 0.031 0.000 0.635 353 A CB -0.585 18.433 19.000 0.030 0.000 0.810 353 A HN 1.217 nan 8.150 nan 0.000 0.446 354 L N -0.574 120.681 121.223 0.054 0.000 1.944 354 L HA 0.027 4.368 4.340 0.000 0.000 0.218 354 L C 1.967 178.862 176.870 0.040 0.000 1.075 354 L CA 3.058 57.925 54.840 0.045 0.000 0.767 354 L CB -0.819 41.272 42.059 0.053 0.000 0.890 354 L HN 0.863 nan 8.230 nan 0.000 0.434 355 G N -1.998 106.833 108.800 0.052 0.000 2.225 355 G HA2 -0.414 3.546 3.960 0.000 0.000 0.254 355 G HA3 -0.414 3.546 3.960 0.000 0.000 0.254 355 G C 1.024 175.951 174.900 0.044 0.000 0.988 355 G CA 0.847 45.974 45.100 0.046 0.000 0.625 355 G HN 0.496 nan 8.290 nan 0.000 0.527 356 E N 0.929 121.153 120.200 0.041 0.000 2.150 356 E HA 0.398 4.748 4.350 0.000 0.000 0.193 356 E C 1.350 177.976 176.600 0.044 0.000 0.985 356 E CA 1.866 58.286 56.400 0.034 0.000 0.814 356 E CB -0.164 29.549 29.700 0.023 0.000 0.752 356 E HN 1.376 nan 8.360 nan 0.000 0.466 357 A N -1.175 121.682 122.820 0.061 0.000 2.401 357 A HA 0.675 4.995 4.320 0.000 0.000 0.310 357 A C -0.725 176.928 177.584 0.115 0.000 1.075 357 A CA -0.706 51.380 52.037 0.082 0.000 0.746 357 A CB 1.354 20.401 19.000 0.080 0.000 1.277 357 A HN 0.259 nan 8.150 nan 0.000 0.425 358 C N -0.737 118.637 119.300 0.125 0.000 3.321 358 C HA 0.968 5.428 4.460 0.000 0.000 0.363 358 C C 0.136 175.219 174.990 0.155 0.000 1.705 358 C CA -0.295 58.804 59.018 0.134 0.000 1.298 358 C CB 2.035 29.832 27.740 0.095 0.000 2.086 358 C HN 0.968 nan 8.230 nan 0.000 0.438 359 T N 0.580 115.213 114.554 0.131 0.000 2.864 359 T HA 0.670 5.021 4.350 0.000 0.000 0.299 359 T C -1.349 173.408 174.700 0.096 0.000 1.166 359 T CA -0.253 61.922 62.100 0.124 0.000 1.007 359 T CB 1.230 70.147 68.868 0.083 0.000 1.219 359 T HN 0.469 nan 8.240 nan 0.000 0.506 360 I N 1.757 122.373 120.570 0.077 0.000 2.439 360 I HA 0.411 4.581 4.170 0.000 0.000 0.285 360 I C -0.814 175.349 176.117 0.075 0.000 1.021 360 I CA -0.945 60.399 61.300 0.073 0.000 1.091 360 I CB 1.845 39.874 38.000 0.050 0.000 1.242 360 I HN 0.244 nan 8.210 nan 0.000 0.439 361 V N 7.284 127.270 119.914 0.121 0.000 2.318 361 V HA 0.341 4.461 4.120 0.000 0.000 0.271 361 V C 0.427 176.603 176.094 0.136 0.000 1.030 361 V CA -0.467 61.907 62.300 0.124 0.000 0.844 361 V CB 1.012 32.934 31.823 0.164 0.000 1.015 361 V HN 0.507 nan 8.190 nan 0.000 0.460 362 L N 5.604 126.891 121.223 0.107 0.000 2.453 362 L HA 0.539 4.879 4.340 0.000 0.000 0.261 362 L C 0.451 177.396 176.870 0.124 0.000 1.179 362 L CA -0.260 54.659 54.840 0.131 0.000 0.813 362 L CB 0.507 42.641 42.059 0.125 0.000 1.110 362 L HN 0.541 nan 8.230 nan 0.000 0.466 363 R N 0.685 121.264 120.500 0.132 0.000 2.628 363 R HA 0.716 5.056 4.340 0.000 0.000 0.288 363 R C -0.588 175.770 176.300 0.096 0.000 0.980 363 R CA -0.667 55.493 56.100 0.101 0.000 0.891 363 R CB 2.200 32.552 30.300 0.088 0.000 1.188 363 R HN 0.815 nan 8.270 nan 0.000 0.450 364 G N -0.184 108.660 108.800 0.073 0.000 2.692 364 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 364 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 364 G C 0.095 175.029 174.900 0.057 0.000 1.423 364 G CA -0.179 44.963 45.100 0.070 0.000 0.843 364 G HN 0.546 nan 8.290 nan 0.000 0.486 365 A N -0.257 122.601 122.820 0.062 0.000 1.877 365 A HA 0.451 4.772 4.320 0.000 0.000 0.216 365 A C 1.389 178.998 177.584 0.042 0.000 1.186 365 A CA 2.695 54.763 52.037 0.052 0.000 0.620 365 A CB -0.857 18.178 19.000 0.058 0.000 0.822 365 A HN 2.666 nan 8.150 nan 0.000 0.443 366 T N -4.351 110.227 114.554 0.041 0.000 3.040 366 T HA 0.431 4.781 4.350 0.000 0.000 0.391 366 T C -0.995 173.720 174.700 0.026 0.000 1.636 366 T CA 0.138 62.257 62.100 0.032 0.000 0.962 366 T CB -0.714 68.170 68.868 0.027 0.000 1.807 366 T HN 2.473 nan 8.240 nan 0.000 0.484 367 Q N 0.675 120.487 119.800 0.020 0.000 2.949 367 Q HA 0.058 4.398 4.340 0.000 0.000 0.328 367 Q C 0.409 176.414 176.000 0.010 0.000 0.819 367 Q CA 0.071 55.883 55.803 0.015 0.000 0.977 367 Q CB -0.367 28.380 28.738 0.014 0.000 1.308 367 Q HN 0.904 nan 8.270 nan 0.000 0.512 368 Q N 0.115 119.919 119.800 0.006 0.000 2.124 368 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 368 Q C 1.937 177.937 176.000 -0.001 0.000 0.977 368 Q CA 1.974 57.778 55.803 0.002 0.000 0.850 368 Q CB -0.091 28.647 28.738 0.000 0.000 0.901 368 Q HN 0.558 nan 8.270 nan 0.000 0.429 369 I N 0.723 121.295 120.570 0.003 0.000 2.454 369 I HA -0.253 3.917 4.170 0.000 0.000 0.254 369 I C 2.196 178.312 176.117 -0.001 0.000 1.156 369 I CA 0.290 61.592 61.300 0.003 0.000 1.433 369 I CB -0.196 37.812 38.000 0.014 0.000 1.082 369 I HN 0.291 nan 8.210 nan 0.000 0.432 370 L N 0.897 122.123 121.223 0.006 0.000 2.141 370 L HA -0.190 4.150 4.340 0.000 0.000 0.209 370 L C 1.770 178.633 176.870 -0.012 0.000 1.094 370 L CA 1.939 56.780 54.840 0.002 0.000 0.763 370 L CB -0.798 41.271 42.059 0.017 0.000 0.908 370 L HN 0.184 nan 8.230 nan 0.000 0.437 371 D N -0.445 119.951 120.400 -0.008 0.000 2.310 371 D HA -0.210 4.430 4.640 0.000 0.000 0.212 371 D C 1.918 178.205 176.300 -0.022 0.000 0.965 371 D CA 0.951 54.944 54.000 -0.012 0.000 0.879 371 D CB 0.008 40.804 40.800 -0.007 0.000 0.921 371 D HN 0.632 nan 8.370 nan 0.000 0.510 372 E N 0.831 121.015 120.200 -0.027 0.000 2.150 372 E HA -0.125 4.225 4.350 0.000 0.000 0.193 372 E C 1.954 178.514 176.600 -0.067 0.000 0.985 372 E CA 0.759 57.136 56.400 -0.038 0.000 0.814 372 E CB 0.081 29.760 29.700 -0.035 0.000 0.752 372 E HN 0.159 nan 8.360 nan 0.000 0.466 373 A N 1.224 123.994 122.820 -0.084 0.000 1.940 373 A HA -0.252 4.068 4.320 0.000 0.000 0.219 373 A C 2.037 179.583 177.584 -0.065 0.000 1.176 373 A CA 1.702 53.666 52.037 -0.122 0.000 0.631 373 A CB -0.552 18.388 19.000 -0.100 0.000 0.814 373 A HN 0.448 nan 8.150 nan 0.000 0.446 374 E N -0.458 119.720 120.200 -0.036 0.000 2.106 374 E HA -0.225 4.125 4.350 0.000 0.000 0.192 374 E C 2.248 178.841 176.600 -0.011 0.000 0.984 374 E CA 1.146 57.535 56.400 -0.017 0.000 0.806 374 E CB -0.117 29.575 29.700 -0.014 0.000 0.750 374 E HN 0.628 nan 8.360 nan 0.000 0.458 375 R N 0.086 120.573 120.500 -0.022 0.000 2.081 375 R HA -0.119 4.221 4.340 0.000 0.000 0.235 375 R C 2.465 178.764 176.300 -0.001 0.000 1.131 375 R CA 1.703 57.793 56.100 -0.017 0.000 0.960 375 R CB -0.358 29.928 30.300 -0.024 0.000 0.856 375 R HN 0.045 nan 8.270 nan 0.000 0.436 376 S N 0.229 115.913 115.700 -0.027 0.000 2.338 376 S HA -0.116 4.354 4.470 0.000 0.000 0.218 376 S C 1.889 176.483 174.600 -0.010 0.000 1.032 376 S CA 1.151 59.325 58.200 -0.042 0.000 0.999 376 S CB -0.316 62.807 63.200 -0.128 0.000 0.905 376 S HN 0.371 nan 8.310 nan 0.000 0.439 377 L N 1.180 122.399 121.223 -0.006 0.000 2.083 377 L HA -0.057 4.283 4.340 0.000 0.000 0.209 377 L C 2.217 179.105 176.870 0.030 0.000 1.083 377 L CA 2.488 57.333 54.840 0.008 0.000 0.752 377 L CB -0.846 41.216 42.059 0.006 0.000 0.899 377 L HN 0.542 nan 8.230 nan 0.000 0.433 378 H N -0.650 118.405 119.070 -0.024 0.000 2.353 378 H HA -0.168 4.389 4.556 0.000 0.000 0.300 378 H C 1.738 177.060 175.328 -0.009 0.000 1.090 378 H CA 2.136 58.175 56.048 -0.015 0.000 1.327 378 H CB 0.044 29.798 29.762 -0.014 0.000 1.383 378 H HN 0.428 nan 8.280 nan 0.000 0.508 379 D N 0.048 120.520 120.400 0.120 0.000 2.117 379 D HA -0.140 4.500 4.640 0.000 0.000 0.197 379 D C 2.228 178.532 176.300 0.007 0.000 0.987 379 D CA 1.357 55.398 54.000 0.069 0.000 0.829 379 D CB -0.682 40.144 40.800 0.044 0.000 0.961 379 D HN 0.541 nan 8.370 nan 0.000 0.460 380 A N 1.118 123.936 122.820 -0.003 0.000 1.933 380 A HA -0.110 4.210 4.320 0.000 0.000 0.218 380 A C 2.070 179.632 177.584 -0.036 0.000 1.175 380 A CA 0.802 52.832 52.037 -0.011 0.000 0.628 380 A CB -0.643 18.358 19.000 0.001 0.000 0.814 380 A HN 0.259 nan 8.150 nan 0.000 0.444 381 L N -0.030 121.145 121.223 -0.080 0.000 2.056 381 L HA -0.167 4.173 4.340 0.000 0.000 0.207 381 L C 2.358 179.166 176.870 -0.104 0.000 1.078 381 L CA 2.456 57.233 54.840 -0.106 0.000 0.749 381 L CB -1.346 40.609 42.059 -0.174 0.000 0.901 381 L HN 0.511 nan 8.230 nan 0.000 0.433 382 C N -0.859 118.364 119.300 -0.130 0.000 2.446 382 C HA -0.097 4.363 4.460 0.000 0.000 0.277 382 C C 2.875 177.845 174.990 -0.035 0.000 1.275 382 C CA 0.720 59.687 59.018 -0.085 0.000 1.727 382 C CB -0.769 26.934 27.740 -0.061 0.000 2.010 382 C HN 0.455 nan 8.230 nan 0.000 0.486 383 V N 1.085 120.987 119.914 -0.022 0.000 2.343 383 V HA -0.198 3.922 4.120 0.000 0.000 0.247 383 V C 2.486 178.577 176.094 -0.005 0.000 1.051 383 V CA 1.557 63.854 62.300 -0.005 0.000 1.036 383 V CB -0.685 31.138 31.823 0.001 0.000 0.654 383 V HN 0.455 nan 8.190 nan 0.000 0.451 384 L N 0.123 121.338 121.223 -0.012 0.000 2.046 384 L HA -0.150 4.190 4.340 0.000 0.000 0.208 384 L C 2.753 179.619 176.870 -0.008 0.000 1.077 384 L CA 2.394 57.229 54.840 -0.008 0.000 0.747 384 L CB -1.746 40.306 42.059 -0.012 0.000 0.896 384 L HN 0.409 nan 8.230 nan 0.000 0.432 385 A N -0.998 121.813 122.820 -0.014 0.000 1.902 385 A HA -0.215 4.105 4.320 0.000 0.000 0.217 385 A C 2.204 179.787 177.584 -0.002 0.000 1.181 385 A CA 1.188 53.219 52.037 -0.010 0.000 0.623 385 A CB -0.346 18.643 19.000 -0.018 0.000 0.818 385 A HN 0.372 nan 8.150 nan 0.000 0.443 386 Q N -0.466 119.335 119.800 0.002 0.000 2.079 386 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 386 Q C 2.241 178.250 176.000 0.016 0.000 0.974 386 Q CA 2.040 57.851 55.803 0.013 0.000 0.840 386 Q CB -1.022 27.728 28.738 0.020 0.000 0.898 386 Q HN 0.682 nan 8.270 nan 0.000 0.430 387 T N 0.808 115.369 114.554 0.012 0.000 2.746 387 T HA -0.117 4.233 4.350 0.000 0.000 0.267 387 T C 1.882 176.586 174.700 0.007 0.000 1.039 387 T CA 1.361 63.469 62.100 0.013 0.000 1.142 387 T CB -0.442 68.431 68.868 0.009 0.000 0.866 387 T HN 0.196 nan 8.240 nan 0.000 0.444 388 V N 1.301 121.217 119.914 0.003 0.000 2.343 388 V HA -0.155 3.966 4.120 0.000 0.000 0.247 388 V C 2.309 178.401 176.094 -0.003 0.000 1.051 388 V CA 1.691 63.990 62.300 -0.000 0.000 1.036 388 V CB -0.357 31.466 31.823 -0.000 0.000 0.654 388 V HN 0.257 nan 8.190 nan 0.000 0.451 389 K N 1.029 121.429 120.400 0.001 0.000 2.057 389 K HA -0.136 4.184 4.320 0.000 0.000 0.206 389 K C 1.829 178.427 176.600 -0.004 0.000 1.050 389 K CA 1.867 58.154 56.287 -0.001 0.000 0.935 389 K CB -0.877 31.625 32.500 0.004 0.000 0.715 389 K HN 0.872 nan 8.250 nan 0.000 0.439 390 D N -0.343 120.061 120.400 0.007 0.000 2.144 390 D HA -0.122 4.519 4.640 0.000 0.000 0.200 390 D C 0.788 177.073 176.300 -0.025 0.000 0.978 390 D CA 1.313 55.317 54.000 0.007 0.000 0.833 390 D CB -0.335 40.497 40.800 0.053 0.000 0.961 390 D HN 0.019 nan 8.370 nan 0.000 0.470 391 S N -1.171 114.514 115.700 -0.024 0.000 3.561 391 S HA -0.269 4.201 4.470 0.000 0.000 0.318 391 S C -0.311 174.251 174.600 -0.063 0.000 1.181 391 S CA 0.876 59.047 58.200 -0.048 0.000 0.916 391 S CB -1.325 61.836 63.200 -0.066 0.000 0.966 391 S HN 0.634 nan 8.310 nan 0.000 0.550 392 R N -0.326 120.158 120.500 -0.027 0.000 2.643 392 R HA 0.644 4.984 4.340 0.000 0.000 0.269 392 R C 0.060 176.416 176.300 0.093 0.000 1.037 392 R CA -0.286 55.803 56.100 -0.017 0.000 0.894 392 R CB 1.997 32.214 30.300 -0.139 0.000 1.238 392 R HN 0.373 nan 8.270 nan 0.000 0.459 393 T N -2.349 112.271 114.554 0.111 0.000 2.597 393 T HA 0.812 5.162 4.350 0.000 0.000 0.247 393 T C -0.523 174.229 174.700 0.086 0.000 0.894 393 T CA -0.151 62.004 62.100 0.092 0.000 1.250 393 T CB 0.788 69.657 68.868 0.001 0.000 1.600 393 T HN 0.626 nan 8.240 nan 0.000 0.456 394 V N -2.376 117.509 119.914 -0.048 0.000 3.307 394 V HA 0.586 4.706 4.120 0.000 0.000 0.283 394 V C -1.945 174.054 176.094 -0.160 0.000 1.618 394 V CA -1.701 60.544 62.300 -0.092 0.000 1.052 394 V CB 0.633 32.451 31.823 -0.009 0.000 1.200 394 V HN 0.954 nan 8.190 nan 0.000 0.468 395 Y N 1.387 121.723 120.300 0.059 0.000 2.359 395 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 395 Y C 1.260 177.188 175.900 0.047 0.000 1.058 395 Y CA 1.216 59.345 58.100 0.048 0.000 1.244 395 Y CB 1.235 39.723 38.460 0.046 0.000 1.187 395 Y HN 1.096 nan 8.280 nan 0.000 0.510 396 G N 0.678 109.582 108.800 0.174 0.000 2.531 396 G HA2 0.444 4.404 3.960 0.000 0.000 0.281 396 G HA3 0.444 4.404 3.960 0.000 0.000 0.281 396 G C 0.553 175.525 174.900 0.120 0.000 1.382 396 G CA -0.588 44.579 45.100 0.112 0.000 1.045 396 G HN 1.206 nan 8.290 nan 0.000 0.533 397 G N -2.209 106.639 108.800 0.081 0.000 2.225 397 G HA2 0.276 4.236 3.960 0.000 0.000 0.264 397 G HA3 0.276 4.236 3.960 0.000 0.000 0.264 397 G C 1.387 176.341 174.900 0.090 0.000 1.060 397 G CA 0.978 46.122 45.100 0.074 0.000 0.833 397 G HN 2.501 nan 8.290 nan 0.000 0.498 398 G N -2.660 106.183 108.800 0.072 0.000 2.179 398 G HA2 -0.320 3.641 3.960 0.000 0.000 0.260 398 G HA3 -0.320 3.641 3.960 0.000 0.000 0.260 398 G C 1.816 176.771 174.900 0.092 0.000 0.977 398 G CA 1.395 46.520 45.100 0.043 0.000 0.641 398 G HN 1.437 nan 8.290 nan 0.000 0.533 399 C N 0.750 120.197 119.300 0.246 0.000 2.436 399 C HA 0.050 4.510 4.460 0.000 0.000 0.277 399 C C 3.098 178.245 174.990 0.263 0.000 1.241 399 C CA 1.850 61.157 59.018 0.482 0.000 1.721 399 C CB -1.152 26.775 27.740 0.311 0.000 2.043 399 C HN 0.620 nan 8.230 nan 0.000 0.472 400 S N 0.876 116.676 115.700 0.166 0.000 2.359 400 S HA -0.184 4.286 4.470 0.000 0.000 0.224 400 S C 1.668 176.295 174.600 0.044 0.000 1.035 400 S CA 1.716 59.983 58.200 0.111 0.000 1.018 400 S CB -0.386 62.847 63.200 0.056 0.000 0.876 400 S HN 0.656 nan 8.310 nan 0.000 0.448 401 E N 0.946 121.141 120.200 -0.007 0.000 2.077 401 E HA -0.051 4.299 4.350 0.000 0.000 0.193 401 E C 2.083 178.622 176.600 -0.101 0.000 0.989 401 E CA 0.775 57.145 56.400 -0.050 0.000 0.800 401 E CB -0.225 29.434 29.700 -0.069 0.000 0.746 401 E HN 0.237 nan 8.360 nan 0.000 0.452 402 M N 0.368 119.814 119.600 -0.255 0.000 2.117 402 M HA -0.063 4.417 4.480 0.000 0.000 0.262 402 M C 2.069 178.281 176.300 -0.147 0.000 1.065 402 M CA 1.151 56.200 55.300 -0.418 0.000 1.114 402 M CB -0.435 31.320 32.600 -1.408 0.000 1.361 402 M HN 0.258 nan 8.290 nan 0.000 0.408 403 L N 0.292 121.517 121.223 0.004 0.000 2.046 403 L HA -0.171 4.169 4.340 0.000 0.000 0.208 403 L C 2.433 179.369 176.870 0.111 0.000 1.077 403 L CA 1.902 56.819 54.840 0.129 0.000 0.747 403 L CB -0.767 41.394 42.059 0.170 0.000 0.896 403 L HN 0.374 nan 8.230 nan 0.000 0.432 404 M N -1.214 118.425 119.600 0.065 0.000 2.159 404 M HA -0.145 4.336 4.480 0.000 0.000 0.263 404 M C 2.125 178.455 176.300 0.049 0.000 1.063 404 M CA 1.775 57.111 55.300 0.060 0.000 1.110 404 M CB -0.132 32.498 32.600 0.050 0.000 1.374 404 M HN 0.367 nan 8.290 nan 0.000 0.411 405 A N -0.914 121.921 122.820 0.024 0.000 1.902 405 A HA -0.261 4.059 4.320 0.000 0.000 0.217 405 A C 1.826 179.428 177.584 0.032 0.000 1.181 405 A CA 2.213 54.256 52.037 0.011 0.000 0.623 405 A CB -1.166 17.820 19.000 -0.022 0.000 0.818 405 A HN 0.745 nan 8.150 nan 0.000 0.443 406 H N -0.085 118.980 119.070 -0.008 0.000 2.321 406 H HA 0.060 4.616 4.556 0.000 0.000 0.300 406 H C 2.165 177.503 175.328 0.016 0.000 1.087 406 H CA 2.030 58.082 56.048 0.007 0.000 1.319 406 H CB -0.293 29.481 29.762 0.021 0.000 1.379 406 H HN 0.370 nan 8.280 nan 0.000 0.501 407 A N 0.465 123.277 122.820 -0.012 0.000 1.902 407 A HA -0.117 4.203 4.320 0.000 0.000 0.217 407 A C 2.695 180.222 177.584 -0.095 0.000 1.181 407 A CA 2.157 54.155 52.037 -0.065 0.000 0.623 407 A CB -1.190 17.834 19.000 0.040 0.000 0.818 407 A HN 0.489 nan 8.150 nan 0.000 0.443 408 V N -2.909 116.981 119.914 -0.040 0.000 2.407 408 V HA -0.182 3.938 4.120 0.000 0.000 0.248 408 V C 2.276 178.341 176.094 -0.049 0.000 1.055 408 V CA 2.707 64.996 62.300 -0.018 0.000 1.049 408 V CB -1.867 29.989 31.823 0.055 0.000 0.662 408 V HN 0.470 nan 8.190 nan 0.000 0.455 409 T N -0.057 114.443 114.554 -0.089 0.000 2.803 409 T HA -0.259 4.091 4.350 0.000 0.000 0.269 409 T C 2.013 176.651 174.700 -0.104 0.000 1.052 409 T CA 2.306 64.352 62.100 -0.090 0.000 1.136 409 T CB -0.382 68.422 68.868 -0.107 0.000 0.864 409 T HN 0.754 nan 8.240 nan 0.000 0.467 410 Q N 0.074 119.783 119.800 -0.152 0.000 2.170 410 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 410 Q C 2.404 178.364 176.000 -0.067 0.000 0.976 410 Q CA 1.189 56.922 55.803 -0.116 0.000 0.858 410 Q CB -0.261 28.401 28.738 -0.126 0.000 0.907 410 Q HN 0.500 nan 8.270 nan 0.000 0.433 411 L N 0.095 121.282 121.223 -0.060 0.000 2.046 411 L HA -0.200 4.140 4.340 0.000 0.000 0.208 411 L C 2.525 179.374 176.870 -0.035 0.000 1.077 411 L CA 1.005 55.818 54.840 -0.045 0.000 0.747 411 L CB -0.663 41.367 42.059 -0.049 0.000 0.896 411 L HN 0.234 nan 8.230 nan 0.000 0.432 412 A N -0.907 121.896 122.820 -0.029 0.000 1.877 412 A HA -0.230 4.090 4.320 0.000 0.000 0.216 412 A C 2.539 180.113 177.584 -0.016 0.000 1.186 412 A CA 2.128 54.153 52.037 -0.020 0.000 0.620 412 A CB -0.685 18.307 19.000 -0.014 0.000 0.822 412 A HN 0.353 nan 8.150 nan 0.000 0.443 413 S N -1.047 114.642 115.700 -0.018 0.000 2.428 413 S HA -0.128 4.342 4.470 0.000 0.000 0.230 413 S C 2.144 176.736 174.600 -0.013 0.000 1.014 413 S CA 1.337 59.529 58.200 -0.013 0.000 0.957 413 S CB -0.356 62.835 63.200 -0.014 0.000 0.784 413 S HN 0.524 nan 8.310 nan 0.000 0.499 414 R N 1.962 122.451 120.500 -0.019 0.000 2.105 414 R HA -0.044 4.296 4.340 0.000 0.000 0.239 414 R C 1.210 177.503 176.300 -0.012 0.000 1.135 414 R CA 1.871 57.961 56.100 -0.017 0.000 0.967 414 R CB -1.227 29.060 30.300 -0.022 0.000 0.861 414 R HN 0.565 nan 8.270 nan 0.000 0.442 415 T N -2.539 112.007 114.554 -0.013 0.000 2.862 415 T HA 0.512 4.862 4.350 0.000 0.000 0.276 415 T C -2.371 172.327 174.700 -0.003 0.000 0.974 415 T CA -2.151 59.945 62.100 -0.008 0.000 0.966 415 T CB 1.772 70.634 68.868 -0.009 0.000 1.072 415 T HN -0.087 nan 8.240 nan 0.000 0.538 416 P HA 0.264 nan 4.420 nan 0.000 0.293 416 P C 1.307 178.611 177.300 0.007 0.000 1.298 416 P CA -0.204 62.899 63.100 0.005 0.000 0.757 416 P CB -0.206 31.499 31.700 0.009 0.000 1.262 417 G N -0.059 108.747 108.800 0.009 0.000 2.433 417 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 417 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 417 G C 1.369 176.278 174.900 0.015 0.000 1.186 417 G CA 0.798 45.904 45.100 0.011 0.000 0.779 417 G HN 0.337 nan 8.290 nan 0.000 0.543 418 K N 0.523 120.935 120.400 0.021 0.000 2.025 418 K HA -0.033 4.288 4.320 0.000 0.000 0.207 418 K C 2.482 179.100 176.600 0.030 0.000 1.049 418 K CA 1.283 57.588 56.287 0.030 0.000 0.933 418 K CB -0.362 32.162 32.500 0.040 0.000 0.714 418 K HN 0.246 nan 8.250 nan 0.000 0.438 419 E N 0.812 121.028 120.200 0.026 0.000 2.150 419 E HA -0.090 4.260 4.350 0.000 0.000 0.193 419 E C 1.850 178.456 176.600 0.009 0.000 0.985 419 E CA 1.120 57.533 56.400 0.022 0.000 0.814 419 E CB -0.252 29.458 29.700 0.017 0.000 0.752 419 E HN 0.316 nan 8.360 nan 0.000 0.466 420 A N 0.427 123.251 122.820 0.007 0.000 1.902 420 A HA -0.174 4.146 4.320 0.000 0.000 0.217 420 A C 2.439 180.024 177.584 0.001 0.000 1.181 420 A CA 1.515 53.552 52.037 -0.000 0.000 0.623 420 A CB -0.761 18.239 19.000 -0.000 0.000 0.818 420 A HN 0.158 nan 8.150 nan 0.000 0.443 421 V N -0.137 119.782 119.914 0.008 0.000 2.343 421 V HA -0.256 3.864 4.120 0.000 0.000 0.247 421 V C 3.026 179.124 176.094 0.006 0.000 1.051 421 V CA 2.001 64.306 62.300 0.009 0.000 1.036 421 V CB -1.315 30.518 31.823 0.016 0.000 0.654 421 V HN 0.624 nan 8.190 nan 0.000 0.451 422 A N -0.693 122.132 122.820 0.009 0.000 1.873 422 A HA -0.221 4.099 4.320 0.000 0.000 0.215 422 A C 2.273 179.846 177.584 -0.019 0.000 1.186 422 A CA 2.201 54.236 52.037 -0.003 0.000 0.616 422 A CB -0.490 18.516 19.000 0.010 0.000 0.823 422 A HN 0.487 nan 8.150 nan 0.000 0.442 423 M N 0.164 119.753 119.600 -0.018 0.000 2.175 423 M HA -0.184 4.297 4.480 0.000 0.000 0.264 423 M C 2.128 178.438 176.300 0.017 0.000 1.063 423 M CA 2.098 57.385 55.300 -0.023 0.000 1.119 423 M CB -0.257 32.320 32.600 -0.039 0.000 1.377 423 M HN 0.695 nan 8.290 nan 0.000 0.415 424 E N -0.579 119.624 120.200 0.005 0.000 2.106 424 E HA -0.172 4.178 4.350 0.000 0.000 0.192 424 E C 1.743 178.345 176.600 0.003 0.000 0.984 424 E CA 1.680 58.083 56.400 0.004 0.000 0.806 424 E CB -0.547 29.150 29.700 -0.005 0.000 0.750 424 E HN 0.587 nan 8.360 nan 0.000 0.458 425 S N 0.251 115.949 115.700 -0.004 0.000 2.382 425 S HA -0.264 4.206 4.470 0.000 0.000 0.228 425 S C 2.069 176.637 174.600 -0.052 0.000 1.027 425 S CA 0.946 59.129 58.200 -0.028 0.000 0.991 425 S CB -0.835 62.346 63.200 -0.031 0.000 0.823 425 S HN 0.524 nan 8.310 nan 0.000 0.469 426 Y N 2.641 122.857 120.300 -0.140 0.000 2.181 426 Y HA -0.011 4.539 4.550 0.000 0.000 0.288 426 Y C 2.663 178.491 175.900 -0.119 0.000 1.146 426 Y CA 1.136 59.135 58.100 -0.169 0.000 1.164 426 Y CB -0.930 37.404 38.460 -0.210 0.000 0.982 426 Y HN 0.352 nan 8.280 nan 0.000 0.515 427 A N 1.141 124.020 122.820 0.099 0.000 1.902 427 A HA -0.235 4.085 4.320 0.000 0.000 0.217 427 A C 2.212 179.759 177.584 -0.062 0.000 1.181 427 A CA 2.154 54.218 52.037 0.045 0.000 0.623 427 A CB -0.767 18.253 19.000 0.033 0.000 0.818 427 A HN 0.654 nan 8.150 nan 0.000 0.443 428 K N -0.295 120.063 120.400 -0.070 0.000 2.147 428 K HA 0.067 4.387 4.320 0.000 0.000 0.205 428 K C 1.945 178.476 176.600 -0.116 0.000 1.049 428 K CA 1.320 57.562 56.287 -0.074 0.000 0.936 428 K CB -0.552 31.915 32.500 -0.056 0.000 0.722 428 K HN 0.252 nan 8.250 nan 0.000 0.446 429 A N 2.103 124.810 122.820 -0.189 0.000 1.978 429 A HA -0.091 4.229 4.320 0.000 0.000 0.220 429 A C 2.187 179.638 177.584 -0.222 0.000 1.170 429 A CA 1.085 52.979 52.037 -0.238 0.000 0.636 429 A CB -0.489 18.272 19.000 -0.399 0.000 0.810 429 A HN 0.259 nan 8.150 nan 0.000 0.448 430 L N -0.555 120.539 121.223 -0.214 0.000 2.127 430 L HA -0.161 4.179 4.340 0.000 0.000 0.211 430 L C 2.519 179.324 176.870 -0.108 0.000 1.089 430 L CA 2.100 56.849 54.840 -0.152 0.000 0.757 430 L CB -1.323 40.681 42.059 -0.092 0.000 0.899 430 L HN 0.532 nan 8.230 nan 0.000 0.434 431 R N 0.462 120.906 120.500 -0.094 0.000 2.127 431 R HA -0.187 4.153 4.340 0.000 0.000 0.238 431 R C 2.316 178.576 176.300 -0.066 0.000 1.134 431 R CA 1.447 57.504 56.100 -0.072 0.000 0.975 431 R CB -0.441 29.825 30.300 -0.057 0.000 0.865 431 R HN 0.302 nan 8.270 nan 0.000 0.447 432 M N -0.239 119.318 119.600 -0.072 0.000 2.159 432 M HA -0.148 4.332 4.480 0.000 0.000 0.263 432 M C 1.141 177.411 176.300 -0.051 0.000 1.063 432 M CA 1.546 56.811 55.300 -0.058 0.000 1.110 432 M CB -0.003 32.558 32.600 -0.065 0.000 1.374 432 M HN 0.225 nan 8.290 nan 0.000 0.411 433 L N 0.346 121.534 121.223 -0.059 0.000 2.079 433 L HA -0.109 4.231 4.340 0.000 0.000 0.210 433 L C -0.762 176.086 176.870 -0.038 0.000 1.081 433 L CA 1.832 56.644 54.840 -0.047 0.000 0.752 433 L CB -2.384 39.645 42.059 -0.051 0.000 0.896 433 L HN 0.209 nan 8.230 nan 0.000 0.433 434 P HA -0.071 nan 4.420 nan 0.000 0.219 434 P C 1.617 178.906 177.300 -0.018 0.000 1.150 434 P CA 1.264 64.340 63.100 -0.040 0.000 0.814 434 P CB -0.070 31.590 31.700 -0.066 0.000 0.787 435 T N -0.300 114.242 114.554 -0.020 0.000 2.777 435 T HA -0.101 4.249 4.350 0.000 0.000 0.266 435 T C 1.767 176.467 174.700 0.001 0.000 1.040 435 T CA 0.829 62.924 62.100 -0.007 0.000 1.141 435 T CB -0.794 68.066 68.868 -0.014 0.000 0.868 435 T HN 0.080 nan 8.240 nan 0.000 0.444 436 I N 0.847 121.413 120.570 -0.007 0.000 2.163 436 I HA -0.139 4.031 4.170 0.000 0.000 0.240 436 I C 1.894 178.017 176.117 0.011 0.000 1.081 436 I CA 1.233 62.532 61.300 -0.002 0.000 1.353 436 I CB -0.064 37.929 38.000 -0.011 0.000 1.054 436 I HN 0.095 nan 8.210 nan 0.000 0.407 437 I N 1.550 122.127 120.570 0.013 0.000 2.226 437 I HA -0.244 3.926 4.170 0.000 0.000 0.245 437 I C 2.855 178.998 176.117 0.043 0.000 1.100 437 I CA 1.697 63.012 61.300 0.025 0.000 1.374 437 I CB -2.065 35.949 38.000 0.023 0.000 1.057 437 I HN 0.296 nan 8.210 nan 0.000 0.413 438 A N 0.410 123.258 122.820 0.046 0.000 1.972 438 A HA -0.269 4.051 4.320 0.000 0.000 0.219 438 A C 2.129 179.772 177.584 0.098 0.000 1.169 438 A CA 2.095 54.179 52.037 0.078 0.000 0.635 438 A CB -0.842 18.196 19.000 0.064 0.000 0.810 438 A HN 0.453 nan 8.150 nan 0.000 0.446 439 D N 0.202 120.635 120.400 0.056 0.000 2.144 439 D HA -0.170 4.470 4.640 0.000 0.000 0.200 439 D C 1.687 178.008 176.300 0.035 0.000 0.978 439 D CA 1.486 55.510 54.000 0.040 0.000 0.833 439 D CB -0.227 40.584 40.800 0.018 0.000 0.961 439 D HN 0.701 nan 8.370 nan 0.000 0.470 440 N N 0.256 118.979 118.700 0.037 0.000 2.289 440 N HA -0.127 4.613 4.740 0.000 0.000 0.184 440 N C 1.708 177.249 175.510 0.051 0.000 1.016 440 N CA 1.238 54.307 53.050 0.033 0.000 0.872 440 N CB -0.447 38.056 38.487 0.028 0.000 0.973 440 N HN 0.172 nan 8.380 nan 0.000 0.433 441 A N 0.168 123.048 122.820 0.101 0.000 1.902 441 A HA 0.232 4.552 4.320 0.000 0.000 0.217 441 A C 2.039 179.677 177.584 0.091 0.000 1.181 441 A CA 1.648 53.799 52.037 0.190 0.000 0.623 441 A CB -1.114 18.113 19.000 0.379 0.000 0.818 441 A HN 0.796 nan 8.150 nan 0.000 0.443 442 G N -3.912 104.880 108.800 -0.013 0.000 2.154 442 G HA2 -0.176 3.784 3.960 0.000 0.000 0.186 442 G HA3 -0.176 3.784 3.960 0.000 0.000 0.186 442 G C -0.096 174.523 174.900 -0.469 0.000 1.000 442 G CA 0.126 45.089 45.100 -0.229 0.000 0.664 442 G HN 0.466 nan 8.290 nan 0.000 0.513 443 Y N 0.458 120.759 120.300 0.002 0.000 2.534 443 Y HA 0.603 5.154 4.550 0.000 0.000 0.329 443 Y C 0.539 176.439 175.900 0.001 0.000 1.154 443 Y CA -0.996 57.106 58.100 0.002 0.000 1.192 443 Y CB 0.925 39.388 38.460 0.004 0.000 1.275 443 Y HN 0.046 nan 8.280 nan 0.000 0.491 444 D N 0.119 120.607 120.400 0.147 0.000 2.425 444 D HA 0.033 4.673 4.640 0.000 0.000 0.247 444 D C 0.422 176.771 176.300 0.082 0.000 1.147 444 D CA 0.491 54.538 54.000 0.078 0.000 0.879 444 D CB 1.401 42.235 40.800 0.058 0.000 1.179 444 D HN 0.624 nan 8.370 nan 0.000 0.456 445 S N 2.716 118.447 115.700 0.052 0.000 2.371 445 S HA -0.084 4.386 4.470 0.000 0.000 0.224 445 S C 1.912 176.529 174.600 0.028 0.000 1.029 445 S CA 0.861 59.085 58.200 0.040 0.000 0.978 445 S CB -0.010 63.205 63.200 0.024 0.000 0.833 445 S HN 0.671 nan 8.310 nan 0.000 0.466 446 A N 1.878 124.711 122.820 0.022 0.000 1.902 446 A HA -0.194 4.126 4.320 0.000 0.000 0.217 446 A C 1.885 179.479 177.584 0.017 0.000 1.181 446 A CA 2.027 54.073 52.037 0.015 0.000 0.623 446 A CB -0.859 18.149 19.000 0.013 0.000 0.818 446 A HN 0.489 nan 8.150 nan 0.000 0.443 447 D N -0.498 119.917 120.400 0.024 0.000 2.178 447 D HA -0.151 4.489 4.640 0.000 0.000 0.201 447 D C 1.749 178.061 176.300 0.021 0.000 0.980 447 D CA 0.927 54.941 54.000 0.023 0.000 0.842 447 D CB -0.180 40.639 40.800 0.031 0.000 0.948 447 D HN 0.241 nan 8.370 nan 0.000 0.472 448 L N 0.373 121.612 121.223 0.027 0.000 2.042 448 L HA -0.128 4.212 4.340 0.000 0.000 0.210 448 L C 2.133 179.010 176.870 0.012 0.000 1.076 448 L CA 1.326 56.179 54.840 0.021 0.000 0.749 448 L CB -0.881 41.196 42.059 0.031 0.000 0.893 448 L HN 0.048 nan 8.230 nan 0.000 0.432 449 V N 0.679 120.597 119.914 0.007 0.000 2.295 449 V HA -0.255 3.865 4.120 0.000 0.000 0.246 449 V C 3.019 179.114 176.094 0.002 0.000 1.049 449 V CA 1.637 63.934 62.300 -0.004 0.000 1.024 449 V CB -1.306 30.513 31.823 -0.007 0.000 0.648 449 V HN 0.577 nan 8.190 nan 0.000 0.447 450 A N 0.770 123.594 122.820 0.008 0.000 1.877 450 A HA -0.294 4.026 4.320 0.000 0.000 0.216 450 A C 2.293 179.885 177.584 0.014 0.000 1.186 450 A CA 2.096 54.139 52.037 0.010 0.000 0.620 450 A CB -0.579 18.427 19.000 0.010 0.000 0.822 450 A HN 0.762 nan 8.150 nan 0.000 0.443 451 Q N -0.985 118.824 119.800 0.014 0.000 2.079 451 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 451 Q C 1.949 177.971 176.000 0.036 0.000 0.974 451 Q CA 1.597 57.408 55.803 0.014 0.000 0.840 451 Q CB -0.568 28.172 28.738 0.003 0.000 0.898 451 Q HN 0.423 nan 8.270 nan 0.000 0.430 452 L N 1.071 122.326 121.223 0.053 0.000 2.093 452 L HA -0.078 4.262 4.340 0.000 0.000 0.208 452 L C 2.460 179.429 176.870 0.165 0.000 1.085 452 L CA 1.644 56.562 54.840 0.130 0.000 0.755 452 L CB -0.275 41.825 42.059 0.068 0.000 0.904 452 L HN 0.122 nan 8.230 nan 0.000 0.435 453 R N -0.910 119.622 120.500 0.053 0.000 2.092 453 R HA -0.089 4.251 4.340 0.000 0.000 0.231 453 R C 2.201 178.532 176.300 0.051 0.000 1.119 453 R CA 1.145 57.267 56.100 0.036 0.000 0.970 453 R CB -0.531 29.780 30.300 0.018 0.000 0.864 453 R HN 0.503 nan 8.270 nan 0.000 0.440 454 A N 1.240 124.081 122.820 0.036 0.000 1.873 454 A HA -0.083 4.237 4.320 0.000 0.000 0.215 454 A C 2.367 179.950 177.584 -0.002 0.000 1.186 454 A CA 1.614 53.656 52.037 0.008 0.000 0.616 454 A CB -0.583 18.417 19.000 -0.000 0.000 0.823 454 A HN 0.375 nan 8.150 nan 0.000 0.442 455 A N -0.809 122.019 122.820 0.013 0.000 1.902 455 A HA -0.144 4.176 4.320 0.000 0.000 0.217 455 A C 1.971 179.498 177.584 -0.095 0.000 1.181 455 A CA 1.953 53.957 52.037 -0.055 0.000 0.623 455 A CB -0.866 18.077 19.000 -0.094 0.000 0.818 455 A HN 0.660 nan 8.150 nan 0.000 0.443 456 H N -0.453 118.568 119.070 -0.081 0.000 2.357 456 H HA 0.001 4.557 4.556 0.000 0.000 0.301 456 H C 2.467 177.713 175.328 -0.137 0.000 1.082 456 H CA 1.637 57.632 56.048 -0.089 0.000 1.342 456 H CB -0.091 29.640 29.762 -0.053 0.000 1.389 456 H HN 0.438 nan 8.280 nan 0.000 0.511 457 S N 0.135 115.805 115.700 -0.050 0.000 2.442 457 S HA -0.171 4.299 4.470 0.000 0.000 0.236 457 S C 1.974 176.442 174.600 -0.220 0.000 1.007 457 S CA 1.153 59.178 58.200 -0.292 0.000 0.965 457 S CB -0.053 62.972 63.200 -0.291 0.000 0.773 457 S HN 0.409 nan 8.310 nan 0.000 0.504 458 E N 0.914 121.040 120.200 -0.124 0.000 2.110 458 E HA -0.042 4.308 4.350 0.000 0.000 0.193 458 E C 1.482 178.022 176.600 -0.101 0.000 0.988 458 E CA 1.215 57.553 56.400 -0.103 0.000 0.804 458 E CB -0.404 29.240 29.700 -0.093 0.000 0.745 458 E HN 0.478 nan 8.360 nan 0.000 0.458 459 G N -0.173 108.563 108.800 -0.105 0.000 2.179 459 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 459 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 459 G C -0.040 174.792 174.900 -0.113 0.000 0.990 459 G CA 0.130 45.180 45.100 -0.082 0.000 0.646 459 G HN 0.240 nan 8.290 nan 0.000 0.517 460 K N 2.213 122.520 120.400 -0.156 0.000 2.166 460 K HA 0.324 4.645 4.320 0.000 0.000 0.273 460 K C 1.955 178.369 176.600 -0.310 0.000 1.095 460 K CA 0.453 56.615 56.287 -0.208 0.000 0.985 460 K CB 0.399 32.775 32.500 -0.205 0.000 1.172 460 K HN 0.467 nan 8.250 nan 0.000 0.401 461 T N -1.941 112.431 114.554 -0.304 0.000 2.788 461 T HA -0.216 4.134 4.350 0.000 0.000 0.268 461 T C 2.095 176.411 174.700 -0.639 0.000 1.044 461 T CA 1.880 63.776 62.100 -0.341 0.000 1.139 461 T CB -0.462 68.282 68.868 -0.206 0.000 0.867 461 T HN 0.573 nan 8.240 nan 0.000 0.454 462 T N 1.025 115.035 114.554 -0.908 0.000 2.881 462 T HA 0.209 4.559 4.350 0.000 0.000 0.270 462 T C 1.136 175.559 174.700 -0.462 0.000 1.068 462 T CA 0.478 61.989 62.100 -0.982 0.000 1.131 462 T CB -0.960 67.529 68.868 -0.632 0.000 0.871 462 T HN 0.719 nan 8.240 nan 0.000 0.479 463 A N 1.077 123.622 122.820 -0.458 0.000 2.511 463 A HA 0.591 4.911 4.320 0.000 0.000 0.242 463 A C 0.794 178.191 177.584 -0.311 0.000 1.069 463 A CA 0.082 51.898 52.037 -0.369 0.000 0.763 463 A CB -0.292 18.460 19.000 -0.413 0.000 1.001 463 A HN 0.804 nan 8.150 nan 0.000 0.498 464 G N 0.349 109.115 108.800 -0.058 0.000 3.022 464 G HA2 0.531 4.491 3.960 0.000 0.000 0.284 464 G HA3 0.531 4.491 3.960 0.000 0.000 0.284 464 G C -0.958 173.988 174.900 0.077 0.000 1.375 464 G CA -0.868 44.297 45.100 0.108 0.000 0.902 464 G HN 0.509 nan 8.290 nan 0.000 0.538 465 L N 1.903 123.169 121.223 0.072 0.000 2.325 465 L HA 0.298 4.638 4.340 0.000 0.000 0.284 465 L C -0.539 176.333 176.870 0.002 0.000 1.089 465 L CA -0.287 54.569 54.840 0.027 0.000 0.836 465 L CB 0.653 42.728 42.059 0.026 0.000 1.184 465 L HN 0.460 nan 8.230 nan 0.000 0.444 466 D N 3.710 124.088 120.400 -0.038 0.000 2.396 466 D HA 0.251 4.891 4.640 0.000 0.000 0.225 466 D C 1.010 177.260 176.300 -0.085 0.000 1.121 466 D CA -0.283 53.689 54.000 -0.047 0.000 0.853 466 D CB 1.102 41.864 40.800 -0.063 0.000 1.043 466 D HN 0.425 nan 8.370 nan 0.000 0.500 467 M N 2.530 122.116 119.600 -0.023 0.000 2.132 467 M HA -0.122 4.358 4.480 0.000 0.000 0.263 467 M C 1.802 178.111 176.300 0.016 0.000 1.065 467 M CA 1.365 56.677 55.300 0.021 0.000 1.122 467 M CB 0.059 32.712 32.600 0.088 0.000 1.365 467 M HN 0.257 nan 8.290 nan 0.000 0.411 468 K N -0.029 120.378 120.400 0.011 0.000 2.026 468 K HA -0.213 4.107 4.320 0.000 0.000 0.208 468 K C 1.975 178.555 176.600 -0.032 0.000 1.048 468 K CA 1.609 57.910 56.287 0.024 0.000 0.929 468 K CB -0.297 32.212 32.500 0.014 0.000 0.713 468 K HN 0.148 nan 8.250 nan 0.000 0.439 469 E N -0.039 120.102 120.200 -0.098 0.000 2.110 469 E HA -0.137 4.213 4.350 0.000 0.000 0.193 469 E C 1.169 177.570 176.600 -0.331 0.000 0.988 469 E CA 1.626 57.938 56.400 -0.146 0.000 0.804 469 E CB -0.116 29.505 29.700 -0.132 0.000 0.745 469 E HN 0.435 nan 8.360 nan 0.000 0.458 470 G N -1.077 107.353 108.800 -0.617 0.000 2.175 470 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 470 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 470 G C 0.711 174.974 174.900 -1.061 0.000 0.982 470 G CA 1.269 45.271 45.100 -1.831 0.000 0.641 470 G HN 0.691 nan 8.290 nan 0.000 0.527 471 T N -1.686 112.594 114.554 -0.457 0.000 2.442 471 T HA 0.737 5.087 4.350 0.000 0.000 0.196 471 T C 0.526 175.145 174.700 -0.136 0.000 0.744 471 T CA 0.026 61.985 62.100 -0.234 0.000 1.320 471 T CB 0.871 69.645 68.868 -0.157 0.000 1.899 471 T HN 1.397 nan 8.240 nan 0.000 0.464 472 I N -0.310 120.210 120.570 -0.082 0.000 2.441 472 I HA 0.888 5.058 4.170 0.000 0.000 0.295 472 I C -0.005 176.074 176.117 -0.063 0.000 0.994 472 I CA -0.966 60.306 61.300 -0.046 0.000 1.144 472 I CB 1.603 39.597 38.000 -0.009 0.000 1.314 472 I HN 0.902 nan 8.210 nan 0.000 0.445 473 G N 3.057 111.823 108.800 -0.057 0.000 2.949 473 G HA2 0.271 4.231 3.960 0.000 0.000 0.285 473 G HA3 0.271 4.231 3.960 0.000 0.000 0.285 473 G C -1.828 173.031 174.900 -0.069 0.000 1.395 473 G CA -0.483 44.580 45.100 -0.061 0.000 0.901 473 G HN 0.662 nan 8.290 nan 0.000 0.519 474 D N 0.184 120.547 120.400 -0.061 0.000 2.339 474 D HA 0.209 4.849 4.640 0.000 0.000 0.241 474 D C 1.226 177.514 176.300 -0.021 0.000 1.183 474 D CA -0.549 53.410 54.000 -0.068 0.000 0.859 474 D CB 1.529 42.294 40.800 -0.058 0.000 1.067 474 D HN 0.140 nan 8.370 nan 0.000 0.484 475 M N 2.729 122.326 119.600 -0.005 0.000 2.229 475 M HA -0.117 4.363 4.480 0.000 0.000 0.264 475 M C 1.817 178.188 176.300 0.120 0.000 1.063 475 M CA 1.226 56.571 55.300 0.074 0.000 1.114 475 M CB -0.205 32.480 32.600 0.141 0.000 1.387 475 M HN 0.253 nan 8.290 nan 0.000 0.420 476 S N -0.603 115.183 115.700 0.144 0.000 2.370 476 S HA -0.136 4.334 4.470 0.000 0.000 0.226 476 S C 1.907 176.559 174.600 0.087 0.000 1.033 476 S CA 1.619 59.923 58.200 0.174 0.000 1.011 476 S CB -0.608 62.700 63.200 0.180 0.000 0.852 476 S HN 0.404 nan 8.310 nan 0.000 0.457 477 V N 2.280 122.223 119.914 0.048 0.000 2.295 477 V HA -0.160 3.960 4.120 0.000 0.000 0.246 477 V C 2.181 178.295 176.094 0.033 0.000 1.049 477 V CA 1.521 63.839 62.300 0.030 0.000 1.024 477 V CB -0.817 31.012 31.823 0.011 0.000 0.648 477 V HN 0.429 nan 8.190 nan 0.000 0.447 478 L N 0.177 121.421 121.223 0.036 0.000 2.083 478 L HA 0.037 4.377 4.340 0.000 0.000 0.209 478 L C 1.993 178.888 176.870 0.042 0.000 1.083 478 L CA 1.488 56.349 54.840 0.035 0.000 0.752 478 L CB -0.820 41.260 42.059 0.035 0.000 0.899 478 L HN 0.613 nan 8.230 nan 0.000 0.433 479 G N -0.178 108.654 108.800 0.055 0.000 2.159 479 G HA2 -0.233 3.727 3.960 0.000 0.000 0.227 479 G HA3 -0.233 3.727 3.960 0.000 0.000 0.227 479 G C -0.022 174.907 174.900 0.049 0.000 0.986 479 G CA -0.351 44.778 45.100 0.050 0.000 0.651 479 G HN 0.150 nan 8.290 nan 0.000 0.523 480 I N 2.045 122.651 120.570 0.060 0.000 2.505 480 I HA 0.507 4.677 4.170 0.000 0.000 0.287 480 I C 0.770 176.922 176.117 0.058 0.000 1.104 480 I CA 0.467 61.800 61.300 0.054 0.000 1.387 480 I CB 1.325 39.360 38.000 0.058 0.000 1.404 480 I HN 0.087 nan 8.210 nan 0.000 0.528 481 T N 6.090 120.662 114.554 0.029 0.000 2.861 481 T HA 0.474 4.825 4.350 0.000 0.000 0.287 481 T C -0.562 174.141 174.700 0.004 0.000 1.003 481 T CA -0.661 61.440 62.100 0.001 0.000 0.977 481 T CB 0.776 69.627 68.868 -0.028 0.000 0.996 481 T HN 0.587 nan 8.240 nan 0.000 0.448 482 E N 2.121 122.319 120.200 -0.003 0.000 2.204 482 E HA 0.479 4.829 4.350 0.000 0.000 0.276 482 E C -0.196 176.402 176.600 -0.004 0.000 0.974 482 E CA -0.746 55.651 56.400 -0.005 0.000 0.815 482 E CB 1.455 31.145 29.700 -0.016 0.000 1.119 482 E HN 0.539 nan 8.360 nan 0.000 0.393 483 S N 1.654 117.356 115.700 0.004 0.000 2.573 483 S HA -0.034 4.436 4.470 0.000 0.000 0.277 483 S C 0.559 175.180 174.600 0.035 0.000 1.346 483 S CA -0.274 57.947 58.200 0.035 0.000 1.034 483 S CB 0.244 63.465 63.200 0.036 0.000 0.879 483 S HN 0.499 nan 8.310 nan 0.000 0.528 484 F N 1.765 121.706 119.950 -0.016 0.000 2.234 484 F HA -0.124 4.403 4.527 0.000 0.000 0.299 484 F C 2.189 177.989 175.800 -0.000 0.000 1.087 484 F CA 1.503 59.496 58.000 -0.011 0.000 1.340 484 F CB -0.183 38.808 39.000 -0.015 0.000 1.031 484 F HN 0.522 nan 8.300 nan 0.000 0.500 485 Q N 0.046 119.924 119.800 0.130 0.000 2.084 485 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 485 Q C 2.568 178.557 176.000 -0.019 0.000 0.978 485 Q CA 2.364 58.211 55.803 0.073 0.000 0.844 485 Q CB -0.974 27.806 28.738 0.070 0.000 0.898 485 Q HN 0.501 nan 8.270 nan 0.000 0.426 486 V N -1.198 118.694 119.914 -0.037 0.000 2.287 486 V HA -0.242 3.878 4.120 0.000 0.000 0.248 486 V C 1.848 177.892 176.094 -0.084 0.000 1.053 486 V CA 1.666 63.940 62.300 -0.043 0.000 1.027 486 V CB -0.507 31.296 31.823 -0.033 0.000 0.646 486 V HN 0.129 nan 8.190 nan 0.000 0.447 487 K N 0.549 120.847 120.400 -0.169 0.000 2.025 487 K HA -0.053 4.267 4.320 0.000 0.000 0.207 487 K C 2.401 178.890 176.600 -0.185 0.000 1.049 487 K CA 1.748 57.914 56.287 -0.201 0.000 0.933 487 K CB -0.506 31.799 32.500 -0.326 0.000 0.714 487 K HN 0.541 nan 8.250 nan 0.000 0.438 488 R N 0.789 121.147 120.500 -0.236 0.000 2.070 488 R HA -0.137 4.203 4.340 0.000 0.000 0.233 488 R C 2.450 178.735 176.300 -0.026 0.000 1.137 488 R CA 1.493 57.526 56.100 -0.111 0.000 0.945 488 R CB -0.231 30.072 30.300 0.004 0.000 0.845 488 R HN 0.160 nan 8.270 nan 0.000 0.430 489 Q N 0.158 119.951 119.800 -0.010 0.000 2.167 489 Q HA -0.101 4.240 4.340 0.000 0.000 0.202 489 Q C 2.080 178.088 176.000 0.013 0.000 0.970 489 Q CA 1.109 56.920 55.803 0.014 0.000 0.855 489 Q CB -0.296 28.454 28.738 0.019 0.000 0.911 489 Q HN 0.187 nan 8.270 nan 0.000 0.438 490 V N -0.138 119.774 119.914 -0.003 0.000 2.407 490 V HA -0.218 3.902 4.120 0.000 0.000 0.248 490 V C 1.690 177.802 176.094 0.030 0.000 1.055 490 V CA 1.412 63.717 62.300 0.009 0.000 1.049 490 V CB -0.229 31.590 31.823 -0.006 0.000 0.662 490 V HN 0.386 nan 8.190 nan 0.000 0.455 491 L N -0.587 120.650 121.223 0.024 0.000 1.994 491 L HA -0.179 4.161 4.340 0.000 0.000 0.208 491 L C 2.575 179.489 176.870 0.073 0.000 1.071 491 L CA 2.024 56.898 54.840 0.058 0.000 0.745 491 L CB -0.687 41.392 42.059 0.034 0.000 0.892 491 L HN 0.317 nan 8.230 nan 0.000 0.431 492 L N -0.964 120.292 121.223 0.055 0.000 2.017 492 L HA -0.209 4.131 4.340 0.000 0.000 0.208 492 L C 2.871 179.790 176.870 0.082 0.000 1.073 492 L CA 1.416 56.296 54.840 0.066 0.000 0.745 492 L CB -0.651 41.439 42.059 0.051 0.000 0.894 492 L HN 0.262 nan 8.230 nan 0.000 0.432 493 S N -0.242 115.498 115.700 0.066 0.000 2.382 493 S HA -0.172 4.298 4.470 0.000 0.000 0.228 493 S C 2.125 176.781 174.600 0.094 0.000 1.027 493 S CA 1.232 59.471 58.200 0.065 0.000 0.991 493 S CB -0.081 63.146 63.200 0.046 0.000 0.823 493 S HN 0.429 nan 8.310 nan 0.000 0.469 494 A N 1.342 124.227 122.820 0.107 0.000 1.902 494 A HA 0.179 4.499 4.320 0.000 0.000 0.217 494 A C 2.471 180.203 177.584 0.245 0.000 1.181 494 A CA 1.903 54.023 52.037 0.138 0.000 0.623 494 A CB -1.409 17.660 19.000 0.115 0.000 0.818 494 A HN 0.746 nan 8.150 nan 0.000 0.443 495 A N -0.469 122.528 122.820 0.296 0.000 1.877 495 A HA -0.144 4.176 4.320 0.000 0.000 0.216 495 A C 1.978 179.860 177.584 0.497 0.000 1.186 495 A CA 1.714 54.112 52.037 0.601 0.000 0.620 495 A CB -0.461 18.859 19.000 0.533 0.000 0.822 495 A HN 0.448 nan 8.150 nan 0.000 0.443 496 E N -0.008 120.320 120.200 0.214 0.000 2.051 496 E HA -0.142 4.208 4.350 0.000 0.000 0.192 496 E C 2.371 178.974 176.600 0.006 0.000 0.991 496 E CA 1.325 57.756 56.400 0.050 0.000 0.799 496 E CB -0.697 29.023 29.700 0.033 0.000 0.748 496 E HN 0.559 nan 8.360 nan 0.000 0.449 497 A N 1.455 124.313 122.820 0.065 0.000 1.902 497 A HA -0.080 4.240 4.320 0.000 0.000 0.217 497 A C 2.417 180.032 177.584 0.053 0.000 1.181 497 A CA 2.082 54.144 52.037 0.042 0.000 0.623 497 A CB -0.554 18.478 19.000 0.053 0.000 0.818 497 A HN 0.266 nan 8.150 nan 0.000 0.443 498 A N -0.288 122.636 122.820 0.172 0.000 1.902 498 A HA -0.163 4.157 4.320 0.000 0.000 0.217 498 A C 1.919 179.539 177.584 0.060 0.000 1.181 498 A CA 1.676 53.866 52.037 0.255 0.000 0.623 498 A CB -0.509 18.841 19.000 0.584 0.000 0.818 498 A HN 0.623 nan 8.150 nan 0.000 0.443 499 E N -0.256 119.741 120.200 -0.338 0.000 2.110 499 E HA -0.148 4.203 4.350 0.000 0.000 0.193 499 E C 2.124 178.481 176.600 -0.405 0.000 0.988 499 E CA 1.543 57.417 56.400 -0.875 0.000 0.804 499 E CB -0.388 28.639 29.700 -1.122 0.000 0.745 499 E HN 0.640 nan 8.360 nan 0.000 0.458 500 V N -0.298 119.479 119.914 -0.228 0.000 2.332 500 V HA -0.247 3.873 4.120 0.000 0.000 0.248 500 V C 2.092 178.124 176.094 -0.103 0.000 1.055 500 V CA 1.318 63.532 62.300 -0.144 0.000 1.038 500 V CB -0.518 31.254 31.823 -0.084 0.000 0.651 500 V HN 0.152 nan 8.190 nan 0.000 0.450 501 I N 0.169 120.698 120.570 -0.067 0.000 2.179 501 I HA -0.190 3.980 4.170 0.000 0.000 0.242 501 I C 2.603 178.698 176.117 -0.037 0.000 1.088 501 I CA 2.304 63.587 61.300 -0.028 0.000 1.357 501 I CB -0.969 37.038 38.000 0.011 0.000 1.051 501 I HN 0.415 nan 8.210 nan 0.000 0.409 502 L N 1.341 122.528 121.223 -0.061 0.000 2.056 502 L HA -0.223 4.117 4.340 0.000 0.000 0.207 502 L C 2.964 179.766 176.870 -0.114 0.000 1.078 502 L CA 1.311 56.112 54.840 -0.064 0.000 0.749 502 L CB -0.361 41.662 42.059 -0.060 0.000 0.901 502 L HN 0.257 nan 8.230 nan 0.000 0.433 503 R N -0.290 120.104 120.500 -0.177 0.000 2.081 503 R HA -0.043 4.297 4.340 0.000 0.000 0.235 503 R C 0.763 177.006 176.300 -0.095 0.000 1.131 503 R CA 0.765 56.770 56.100 -0.159 0.000 0.960 503 R CB -1.418 28.770 30.300 -0.188 0.000 0.856 503 R HN 0.201 nan 8.270 nan 0.000 0.436 504 V N 2.310 122.178 119.914 -0.076 0.000 2.655 504 V HA -0.058 4.062 4.120 0.000 0.000 0.300 504 V C 0.815 176.889 176.094 -0.034 0.000 1.044 504 V CA 0.465 62.737 62.300 -0.047 0.000 1.095 504 V CB 1.413 33.214 31.823 -0.036 0.000 0.952 504 V HN 0.358 nan 8.190 nan 0.000 0.485 505 D N 2.757 123.142 120.400 -0.025 0.000 2.995 505 D HA 0.004 4.644 4.640 0.000 0.000 0.289 505 D C 0.624 176.919 176.300 -0.008 0.000 1.116 505 D CA 0.103 54.093 54.000 -0.016 0.000 0.994 505 D CB 0.397 41.189 40.800 -0.014 0.000 1.209 505 D HN 0.543 nan 8.370 nan 0.000 0.458 506 N N 1.218 119.913 118.700 -0.008 0.000 2.439 506 N HA 0.184 4.925 4.740 0.000 0.000 0.243 506 N C -0.797 174.711 175.510 -0.004 0.000 1.088 506 N CA -0.050 52.998 53.050 -0.004 0.000 0.940 506 N CB 0.054 38.539 38.487 -0.003 0.000 1.180 506 N HN 0.148 nan 8.380 nan 0.000 0.505 507 I N 4.590 125.159 120.570 -0.002 0.000 2.325 507 I HA 0.307 4.477 4.170 0.000 0.000 0.291 507 I C 0.111 176.228 176.117 0.000 0.000 1.019 507 I CA -0.478 60.821 61.300 -0.001 0.000 1.302 507 I CB 0.776 38.778 38.000 0.002 0.000 1.401 507 I HN 0.310 nan 8.210 nan 0.000 0.485 508 I N 7.759 128.328 120.570 -0.001 0.000 2.465 508 I HA 0.425 4.595 4.170 0.000 0.000 0.291 508 I C -0.513 175.604 176.117 -0.000 0.000 1.014 508 I CA -0.604 60.696 61.300 -0.000 0.000 1.093 508 I CB 1.711 39.711 38.000 -0.001 0.000 1.267 508 I HN 0.591 nan 8.210 nan 0.000 0.431 509 K N 4.706 125.106 120.400 0.001 0.000 2.551 509 K HA 0.874 5.194 4.320 0.000 0.000 0.269 509 K C -1.579 175.021 176.600 0.001 0.000 0.949 509 K CA -0.892 55.395 56.287 0.001 0.000 0.849 509 K CB 2.158 34.659 32.500 0.001 0.000 1.411 509 K HN 0.499 nan 8.250 nan 0.000 0.432 510 A N 1.316 124.136 122.820 0.001 0.000 2.304 510 A HA 0.672 4.992 4.320 0.000 0.000 0.301 510 A C -0.039 177.546 177.584 0.001 0.000 1.132 510 A CA -0.473 51.564 52.037 0.001 0.000 0.819 510 A CB 0.677 19.677 19.000 0.000 0.000 1.094 510 A HN 0.873 nan 8.150 nan 0.000 0.492 511 A N 3.425 126.246 122.820 0.001 0.000 2.492 511 A HA 0.472 4.792 4.320 0.000 0.000 0.254 511 A C -1.006 176.579 177.584 0.001 0.000 1.091 511 A CA -0.848 51.190 52.037 0.001 0.000 0.768 511 A CB -0.549 18.451 19.000 0.001 0.000 1.028 511 A HN 0.676 nan 8.150 nan 0.000 0.498 512 P HA -0.102 nan 4.420 nan 0.000 0.215 512 P C 0.482 177.782 177.300 0.001 0.000 1.157 512 P CA 1.298 64.399 63.100 0.001 0.000 0.874 512 P CB 0.180 31.881 31.700 0.001 0.000 0.790 513 R N 0.000 120.501 120.500 0.001 0.000 2.786 513 R HA 0.000 4.340 4.340 0.000 0.000 0.208 513 R CA 0.000 56.100 56.100 0.001 0.000 0.921 513 R CB 0.000 30.300 30.300 0.001 0.000 0.687 513 R HN 0.000 nan 8.270 nan 0.000 0.535