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 3c9u_1_A DATA FIRST_RESID -1 DATA SEQUENCE FTMRLKELGE FGLIDLIKKT LESKVIGDDT APVEYCSKKL LLTTDVLNEG DATA SEQUENCE VHFLRSYIPE AVGWKAISVN VSDVIANGGL PKWALISLNL PEDLEVSYVE DATA SEQUENCE RFYIGVKRAC EFYKCEVVGG NISKSEKIGI SVFLVGETER FVGRDGARLG DATA SEQUENCE DSVFVSGTLG DSRAGLELLL MEKEEYEPFE LALIQRHLRP TARIDYVKHI DATA SEQUENCE QKYANASMDI SDGLVADANH LAQRSGVKIE ILSEKLPLSN ELKMYCEKYG DATA SEQUENCE KNPIEYALFG GEDYQLLFTH PKERWNPFLD MTEIGRVEEG EGVFVDGKKV DATA SEQUENCE EPKGWKHF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.791 175.800 -0.014 0.000 0.967 -1 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 -1 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 0 T N -1.804 112.739 114.554 -0.018 0.000 2.863 0 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 0 T C -0.095 174.591 174.700 -0.024 0.000 1.009 0 T CA -0.477 61.612 62.100 -0.019 0.000 0.989 0 T CB 1.974 70.829 68.868 -0.020 0.000 1.004 0 T HN 1.275 nan 8.240 nan 0.000 0.455 1 M N 3.108 122.695 119.600 -0.021 0.000 2.284 1 M HA 0.183 4.663 4.480 -0.000 0.000 0.351 1 M C -0.045 176.229 176.300 -0.042 0.000 1.443 1 M CA 0.281 55.566 55.300 -0.025 0.000 1.031 1 M CB 0.187 32.778 32.600 -0.014 0.000 1.893 1 M HN 0.646 nan 8.290 nan 0.000 0.456 2 R N 3.161 123.628 120.500 -0.056 0.000 2.758 2 R HA 0.344 4.684 4.340 -0.000 0.000 0.265 2 R C 0.775 176.999 176.300 -0.128 0.000 1.016 2 R CA -1.127 54.917 56.100 -0.095 0.000 1.040 2 R CB 0.784 31.027 30.300 -0.096 0.000 1.152 2 R HN 0.655 nan 8.270 nan 0.000 0.503 3 L N 1.971 123.048 121.223 -0.244 0.000 2.043 3 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 3 L C 2.254 178.977 176.870 -0.246 0.000 1.075 3 L CA 1.899 56.499 54.840 -0.400 0.000 0.752 3 L CB -0.747 40.713 42.059 -0.999 0.000 0.891 3 L HN 0.659 nan 8.230 nan 0.000 0.432 4 K N -0.653 119.622 120.400 -0.208 0.000 2.281 4 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 4 K C 1.613 178.228 176.600 0.024 0.000 1.046 4 K CA 1.624 57.900 56.287 -0.019 0.000 0.938 4 K CB -0.311 32.166 32.500 -0.038 0.000 0.737 4 K HN 0.424 nan 8.250 nan 0.000 0.458 5 E N 0.572 120.768 120.200 -0.006 0.000 2.140 5 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 5 E C 1.887 178.509 176.600 0.036 0.000 0.973 5 E CA 0.450 56.856 56.400 0.010 0.000 0.829 5 E CB 0.018 29.713 29.700 -0.008 0.000 0.781 5 E HN 0.174 nan 8.360 nan 0.000 0.466 6 L N 0.118 121.369 121.223 0.047 0.000 2.095 6 L HA 0.155 4.495 4.340 -0.000 0.000 0.204 6 L C 0.766 177.710 176.870 0.123 0.000 1.080 6 L CA 1.904 56.789 54.840 0.075 0.000 0.759 6 L CB -0.121 41.979 42.059 0.068 0.000 0.914 6 L HN 0.153 nan 8.230 nan 0.000 0.439 7 G N -0.642 108.278 108.800 0.201 0.000 2.675 7 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 7 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 7 G C 0.295 175.300 174.900 0.175 0.000 1.215 7 G CA 0.067 45.291 45.100 0.206 0.000 0.777 7 G HN 0.419 nan 8.290 nan 0.000 0.638 8 E N -0.041 120.044 120.200 -0.191 0.000 2.058 8 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 8 E C 2.018 178.390 176.600 -0.380 0.000 0.997 8 E CA 1.946 58.023 56.400 -0.538 0.000 0.801 8 E CB -0.132 28.936 29.700 -1.053 0.000 0.746 8 E HN 0.584 nan 8.360 nan 0.000 0.450 9 F N -0.062 119.912 119.950 0.039 0.000 2.367 9 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 9 F C 2.349 178.193 175.800 0.074 0.000 1.094 9 F CA 0.610 58.650 58.000 0.066 0.000 1.409 9 F CB -0.224 38.842 39.000 0.111 0.000 1.064 9 F HN 0.150 nan 8.300 nan 0.000 0.528 10 G N 0.090 109.010 108.800 0.201 0.000 2.421 10 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 10 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 10 G C 1.568 176.542 174.900 0.123 0.000 1.143 10 G CA 0.512 45.702 45.100 0.151 0.000 0.784 10 G HN 0.265 nan 8.290 nan 0.000 0.541 11 L N 0.722 122.020 121.223 0.125 0.000 2.056 11 L HA 0.174 4.514 4.340 -0.000 0.000 0.207 11 L C 2.607 179.534 176.870 0.094 0.000 1.078 11 L CA 1.233 56.143 54.840 0.116 0.000 0.749 11 L CB -0.318 41.849 42.059 0.180 0.000 0.901 11 L HN 0.226 nan 8.230 nan 0.000 0.433 12 I N -0.436 120.189 120.570 0.092 0.000 2.286 12 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 12 I C 1.923 178.098 176.117 0.097 0.000 1.115 12 I CA 1.128 62.484 61.300 0.093 0.000 1.392 12 I CB -0.536 37.535 38.000 0.119 0.000 1.065 12 I HN 0.304 nan 8.210 nan 0.000 0.418 13 D N 0.750 121.218 120.400 0.113 0.000 2.117 13 D HA -0.177 4.462 4.640 -0.000 0.000 0.197 13 D C 2.065 178.407 176.300 0.071 0.000 0.987 13 D CA 1.178 55.234 54.000 0.094 0.000 0.829 13 D CB -0.188 40.672 40.800 0.100 0.000 0.961 13 D HN 0.208 nan 8.370 nan 0.000 0.460 14 L N 0.984 122.248 121.223 0.069 0.000 2.056 14 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 14 L C 2.164 179.062 176.870 0.048 0.000 1.078 14 L CA 1.182 56.054 54.840 0.054 0.000 0.749 14 L CB -0.447 41.643 42.059 0.051 0.000 0.901 14 L HN -0.041 nan 8.230 nan 0.000 0.433 15 I N -0.512 120.090 120.570 0.053 0.000 2.179 15 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 15 I C 2.557 178.700 176.117 0.043 0.000 1.088 15 I CA 1.525 62.853 61.300 0.046 0.000 1.357 15 I CB -0.390 37.641 38.000 0.051 0.000 1.051 15 I HN 0.301 nan 8.210 nan 0.000 0.409 16 K N 1.452 121.881 120.400 0.049 0.000 2.063 16 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 16 K C 2.114 178.737 176.600 0.037 0.000 1.048 16 K CA 1.553 57.867 56.287 0.044 0.000 0.928 16 K CB 0.043 32.574 32.500 0.051 0.000 0.713 16 K HN 0.210 nan 8.250 nan 0.000 0.442 17 K N -0.360 120.063 120.400 0.038 0.000 2.057 17 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 17 K C 2.117 178.733 176.600 0.027 0.000 1.050 17 K CA 1.820 58.126 56.287 0.032 0.000 0.935 17 K CB -0.135 32.386 32.500 0.034 0.000 0.715 17 K HN 0.184 nan 8.250 nan 0.000 0.439 18 T N 1.985 116.555 114.554 0.027 0.000 2.746 18 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 18 T C 1.741 176.452 174.700 0.020 0.000 1.039 18 T CA 1.044 63.158 62.100 0.022 0.000 1.142 18 T CB -0.089 68.792 68.868 0.023 0.000 0.866 18 T HN 0.124 nan 8.240 nan 0.000 0.444 19 L N 0.399 121.635 121.223 0.022 0.000 2.478 19 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 19 L C 0.732 177.612 176.870 0.017 0.000 1.140 19 L CA 0.468 55.319 54.840 0.019 0.000 0.842 19 L CB -0.453 41.618 42.059 0.021 0.000 0.953 19 L HN 0.333 nan 8.230 nan 0.000 0.452 20 E N -0.027 120.185 120.200 0.019 0.000 2.476 20 E HA -0.213 4.137 4.350 -0.000 0.000 0.251 20 E C 0.252 176.862 176.600 0.017 0.000 1.130 20 E CA 0.356 56.767 56.400 0.018 0.000 0.736 20 E CB -1.319 28.390 29.700 0.014 0.000 1.298 20 E HN 0.331 nan 8.360 nan 0.000 0.400 21 S N -0.454 115.258 115.700 0.020 0.000 2.545 21 S HA 0.255 4.724 4.470 -0.000 0.000 0.275 21 S C 0.942 175.554 174.600 0.020 0.000 1.299 21 S CA -0.358 57.853 58.200 0.018 0.000 1.048 21 S CB 0.971 64.184 63.200 0.021 0.000 0.938 21 S HN 0.270 nan 8.310 nan 0.000 0.496 22 K N 2.637 123.046 120.400 0.015 0.000 2.370 22 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 22 K C 1.674 178.283 176.600 0.015 0.000 1.070 22 K CA 0.761 57.058 56.287 0.018 0.000 0.998 22 K CB 0.144 32.653 32.500 0.014 0.000 0.911 22 K HN 0.625 nan 8.250 nan 0.000 0.533 23 V N -0.614 119.302 119.914 0.003 0.000 2.788 23 V HA 0.106 4.226 4.120 -0.000 0.000 0.251 23 V C 1.112 177.211 176.094 0.010 0.000 1.068 23 V CA 0.305 62.597 62.300 -0.012 0.000 1.090 23 V CB -0.482 31.316 31.823 -0.041 0.000 0.710 23 V HN 0.038 nan 8.190 nan 0.000 0.467 24 I N 2.018 122.602 120.570 0.023 0.000 2.710 24 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 24 I C 1.376 177.523 176.117 0.050 0.000 1.181 24 I CA 1.454 62.777 61.300 0.038 0.000 1.430 24 I CB 0.770 38.795 38.000 0.041 0.000 1.367 24 I HN 0.468 nan 8.210 nan 0.000 0.577 25 G N 4.136 112.970 108.800 0.056 0.000 2.977 25 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.211 25 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.211 25 G C -0.195 174.741 174.900 0.059 0.000 0.994 25 G CA -0.549 44.583 45.100 0.052 0.000 0.795 25 G HN 0.537 nan 8.290 nan 0.000 0.518 26 D N 0.188 120.648 120.400 0.101 0.000 2.449 26 D HA 0.430 5.070 4.640 -0.000 0.000 0.250 26 D C 0.385 176.755 176.300 0.116 0.000 1.050 26 D CA -0.423 53.659 54.000 0.137 0.000 1.024 26 D CB 1.199 42.177 40.800 0.296 0.000 1.218 26 D HN -0.024 nan 8.370 nan 0.000 0.566 27 D N -0.792 119.678 120.400 0.117 0.000 2.263 27 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 27 D C 0.714 177.077 176.300 0.106 0.000 0.971 27 D CA 1.245 55.303 54.000 0.097 0.000 0.867 27 D CB 0.197 41.046 40.800 0.082 0.000 0.929 27 D HN 0.366 nan 8.370 nan 0.000 0.492 28 T N -3.360 111.287 114.554 0.155 0.000 2.841 28 T HA 0.730 5.080 4.350 -0.000 0.000 0.296 28 T C -1.134 173.622 174.700 0.093 0.000 1.166 28 T CA -1.206 60.969 62.100 0.125 0.000 1.007 28 T CB 2.036 70.994 68.868 0.151 0.000 1.253 28 T HN -0.104 nan 8.240 nan 0.000 0.511 29 A N 2.772 125.605 122.820 0.021 0.000 2.258 29 A HA 0.751 5.071 4.320 -0.000 0.000 0.316 29 A C -2.679 174.821 177.584 -0.139 0.000 1.279 29 A CA -1.875 50.129 52.037 -0.055 0.000 0.876 29 A CB 0.367 19.355 19.000 -0.021 0.000 1.170 29 A HN 0.691 nan 8.150 nan 0.000 0.520 30 P HA 0.407 nan 4.420 nan 0.000 0.292 30 P C -0.558 176.610 177.300 -0.219 0.000 1.287 30 P CA -0.156 62.713 63.100 -0.385 0.000 0.800 30 P CB 1.529 32.658 31.700 -0.951 0.000 0.945 31 V N 0.111 119.959 119.914 -0.110 0.000 2.588 31 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 31 V C -0.151 175.950 176.094 0.012 0.000 1.042 31 V CA -1.092 61.179 62.300 -0.048 0.000 0.877 31 V CB 1.893 33.699 31.823 -0.029 0.000 0.996 31 V HN 0.363 nan 8.190 nan 0.000 0.425 32 E N 3.147 123.366 120.200 0.030 0.000 2.324 32 E HA 0.440 4.790 4.350 -0.000 0.000 0.271 32 E C -1.586 175.123 176.600 0.182 0.000 1.028 32 E CA -0.015 56.427 56.400 0.071 0.000 0.890 32 E CB 1.088 30.811 29.700 0.037 0.000 1.004 32 E HN 0.747 nan 8.360 nan 0.000 0.431 33 Y N 1.913 122.215 120.300 0.003 0.000 2.333 33 Y HA 0.108 4.658 4.550 -0.000 0.000 0.319 33 Y C -0.656 175.256 175.900 0.020 0.000 1.200 33 Y CA -1.201 56.907 58.100 0.013 0.000 1.084 33 Y CB 1.188 39.663 38.460 0.026 0.000 1.268 33 Y HN 0.757 nan 8.280 nan 0.000 0.422 34 C N 4.587 123.637 119.300 -0.417 0.000 4.209 34 C HA -0.225 4.235 4.460 -0.000 0.000 0.305 34 C C 1.250 176.178 174.990 -0.102 0.000 1.339 34 C CA 1.677 60.521 59.018 -0.290 0.000 2.062 34 C CB -2.639 24.938 27.740 -0.272 0.000 1.307 34 C HN 1.410 nan 8.230 nan 0.000 0.706 35 S N -1.159 114.497 115.700 -0.072 0.000 3.011 35 S HA -0.239 4.231 4.470 -0.000 0.000 0.278 35 S C 0.296 174.894 174.600 -0.002 0.000 1.300 35 S CA 2.225 60.407 58.200 -0.030 0.000 1.248 35 S CB -0.628 62.553 63.200 -0.032 0.000 1.517 35 S HN 0.976 nan 8.310 nan 0.000 0.685 36 K N 0.091 120.501 120.400 0.017 0.000 2.208 36 K HA 0.647 4.967 4.320 -0.000 0.000 0.241 36 K C -0.648 175.990 176.600 0.064 0.000 1.087 36 K CA -0.978 55.333 56.287 0.040 0.000 0.883 36 K CB 1.121 33.648 32.500 0.046 0.000 1.360 36 K HN -0.065 nan 8.250 nan 0.000 0.496 37 K N 1.232 121.670 120.400 0.064 0.000 2.397 37 K HA 0.437 4.757 4.320 -0.000 0.000 0.253 37 K C -1.049 175.587 176.600 0.061 0.000 0.932 37 K CA -0.492 55.829 56.287 0.056 0.000 0.795 37 K CB 1.523 34.041 32.500 0.029 0.000 1.159 37 K HN 0.294 nan 8.250 nan 0.000 0.424 38 L N 4.017 125.278 121.223 0.062 0.000 2.325 38 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 38 L C -0.567 176.313 176.870 0.017 0.000 1.054 38 L CA -0.951 53.922 54.840 0.055 0.000 0.804 38 L CB 0.871 42.975 42.059 0.076 0.000 1.200 38 L HN 0.384 nan 8.230 nan 0.000 0.436 39 L N 4.772 126.009 121.223 0.023 0.000 2.305 39 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 39 L C -0.681 176.208 176.870 0.031 0.000 1.013 39 L CA -0.449 54.407 54.840 0.026 0.000 0.819 39 L CB 1.495 43.594 42.059 0.066 0.000 1.227 39 L HN 0.425 nan 8.230 nan 0.000 0.417 40 L N 2.774 124.015 121.223 0.030 0.000 2.317 40 L HA 0.762 5.102 4.340 -0.000 0.000 0.281 40 L C -0.020 176.886 176.870 0.061 0.000 1.024 40 L CA -0.267 54.605 54.840 0.052 0.000 0.810 40 L CB 1.956 44.043 42.059 0.046 0.000 1.240 40 L HN 0.559 nan 8.230 nan 0.000 0.427 41 T N 0.454 115.053 114.554 0.074 0.000 2.840 41 T HA 0.523 4.873 4.350 -0.000 0.000 0.317 41 T C -1.361 173.366 174.700 0.044 0.000 1.401 41 T CA -0.316 61.818 62.100 0.057 0.000 1.028 41 T CB 2.232 71.117 68.868 0.028 0.000 1.317 41 T HN 0.700 nan 8.240 nan 0.000 0.495 42 T N 2.213 116.760 114.554 -0.012 0.000 3.032 42 T HA 0.610 4.960 4.350 -0.000 0.000 0.312 42 T C -2.163 172.436 174.700 -0.168 0.000 1.078 42 T CA -0.570 61.428 62.100 -0.171 0.000 1.028 42 T CB 1.341 70.042 68.868 -0.279 0.000 1.091 42 T HN 0.571 nan 8.240 nan 0.000 0.457 43 D N 1.724 121.991 120.400 -0.222 0.000 2.645 43 D HA 0.658 5.298 4.640 -0.000 0.000 0.228 43 D C -0.523 175.633 176.300 -0.240 0.000 1.148 43 D CA -0.188 53.714 54.000 -0.164 0.000 0.860 43 D CB 2.363 43.100 40.800 -0.106 0.000 1.548 43 D HN 0.633 nan 8.370 nan 0.000 0.460 44 V N -1.692 118.081 119.914 -0.235 0.000 3.102 44 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 44 V C -1.341 174.449 176.094 -0.507 0.000 1.135 44 V CA -0.804 61.328 62.300 -0.281 0.000 1.022 44 V CB 2.223 33.934 31.823 -0.186 0.000 1.056 44 V HN 0.421 nan 8.190 nan 0.000 0.436 45 L N 2.829 123.849 121.223 -0.340 0.000 2.372 45 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 45 L C -0.833 176.180 176.870 0.239 0.000 0.989 45 L CA -0.433 54.254 54.840 -0.256 0.000 0.841 45 L CB 1.747 43.722 42.059 -0.140 0.000 1.225 45 L HN 0.701 nan 8.230 nan 0.000 0.414 46 N N 2.202 121.186 118.700 0.473 0.000 2.362 46 N HA 0.183 4.923 4.740 -0.000 0.000 0.298 46 N C -0.598 174.958 175.510 0.077 0.000 1.048 46 N CA -0.571 52.697 53.050 0.363 0.000 0.858 46 N CB 2.530 41.188 38.487 0.285 0.000 1.218 46 N HN 0.559 nan 8.380 nan 0.000 0.488 47 E N 0.452 120.489 120.200 -0.273 0.000 2.480 47 E HA 0.153 4.503 4.350 -0.000 0.000 0.258 47 E C 0.795 177.163 176.600 -0.387 0.000 0.984 47 E CA 0.708 56.645 56.400 -0.773 0.000 0.930 47 E CB 0.088 29.482 29.700 -0.510 0.000 0.936 47 E HN 0.808 nan 8.360 nan 0.000 0.466 48 G N 2.529 111.078 108.800 -0.419 0.000 2.225 48 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 48 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 48 G C 0.663 175.512 174.900 -0.085 0.000 0.988 48 G CA 0.325 45.307 45.100 -0.198 0.000 0.625 48 G HN 0.484 nan 8.290 nan 0.000 0.527 49 V N -1.057 118.818 119.914 -0.065 0.000 2.911 49 V HA 0.241 4.361 4.120 -0.000 0.000 0.237 49 V C 1.788 177.739 176.094 -0.237 0.000 1.156 49 V CA 2.146 64.419 62.300 -0.045 0.000 1.180 49 V CB 0.023 31.878 31.823 0.053 0.000 0.932 49 V HN 0.414 nan 8.190 nan 0.000 0.483 50 H N -0.555 118.548 119.070 0.055 0.000 2.885 50 H HA 0.477 5.033 4.556 -0.000 0.000 0.260 50 H C -0.010 175.511 175.328 0.323 0.000 0.985 50 H CA 0.143 56.273 56.048 0.137 0.000 1.210 50 H CB 0.728 30.622 29.762 0.221 0.000 1.466 50 H HN 0.508 nan 8.280 nan 0.000 0.493 51 F N -1.631 118.392 119.950 0.121 0.000 2.817 51 F HA 0.559 5.086 4.527 -0.000 0.000 0.317 51 F C -2.285 173.307 175.800 -0.345 0.000 1.168 51 F CA -1.590 56.395 58.000 -0.026 0.000 0.911 51 F CB 1.335 40.406 39.000 0.118 0.000 1.337 51 F HN -0.313 nan 8.300 nan 0.000 0.464 52 L N 2.153 122.761 121.223 -1.025 0.000 2.342 52 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 52 L C 1.328 177.959 176.870 -0.398 0.000 1.008 52 L CA -1.079 53.288 54.840 -0.789 0.000 0.818 52 L CB 1.956 43.602 42.059 -0.690 0.000 1.296 52 L HN 0.891 nan 8.230 nan 0.000 0.427 53 R N 0.674 121.035 120.500 -0.232 0.000 2.193 53 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 53 R C 1.742 178.134 176.300 0.154 0.000 1.110 53 R CA 1.660 57.770 56.100 0.016 0.000 0.988 53 R CB 0.110 30.350 30.300 -0.101 0.000 0.871 53 R HN 0.849 nan 8.270 nan 0.000 0.458 54 S N -0.700 115.051 115.700 0.085 0.000 2.522 54 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 54 S C 0.347 175.162 174.600 0.358 0.000 0.986 54 S CA -0.165 58.150 58.200 0.192 0.000 0.929 54 S CB -0.189 63.102 63.200 0.151 0.000 0.769 54 S HN 0.115 nan 8.310 nan 0.000 0.529 55 Y N 1.954 122.397 120.300 0.239 0.000 2.457 55 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 55 Y C 0.881 176.887 175.900 0.177 0.000 1.240 55 Y CA -2.598 55.626 58.100 0.207 0.000 1.437 55 Y CB -0.010 38.603 38.460 0.256 0.000 1.328 55 Y HN 0.195 nan 8.280 nan 0.000 0.588 56 I N 6.340 127.056 120.570 0.243 0.000 2.662 56 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 56 I C -1.230 174.917 176.117 0.050 0.000 1.161 56 I CA -1.417 59.949 61.300 0.108 0.000 1.415 56 I CB 1.070 39.089 38.000 0.032 0.000 1.385 56 I HN 0.410 nan 8.210 nan 0.000 0.552 57 P HA -0.181 nan 4.420 nan 0.000 0.218 57 P C 0.926 178.143 177.300 -0.139 0.000 1.148 57 P CA 1.417 64.330 63.100 -0.312 0.000 0.822 57 P CB 0.231 31.413 31.700 -0.863 0.000 0.784 58 E N 0.520 120.658 120.200 -0.104 0.000 2.085 58 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 58 E C 2.322 178.890 176.600 -0.055 0.000 0.994 58 E CA 1.731 58.080 56.400 -0.085 0.000 0.801 58 E CB -1.046 28.612 29.700 -0.071 0.000 0.743 58 E HN 0.233 nan 8.360 nan 0.000 0.453 59 A N 0.349 123.145 122.820 -0.040 0.000 1.930 59 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 59 A C 2.443 180.044 177.584 0.029 0.000 1.175 59 A CA 1.186 53.214 52.037 -0.015 0.000 0.627 59 A CB -0.578 18.396 19.000 -0.044 0.000 0.815 59 A HN 0.150 nan 8.150 nan 0.000 0.443 60 V N -0.018 119.900 119.914 0.007 0.000 2.343 60 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 60 V C 2.789 178.869 176.094 -0.023 0.000 1.051 60 V CA 1.930 64.209 62.300 -0.036 0.000 1.036 60 V CB -1.419 30.326 31.823 -0.130 0.000 0.654 60 V HN 0.603 nan 8.190 nan 0.000 0.451 61 G N -0.950 107.771 108.800 -0.132 0.000 2.421 61 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 61 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 61 G C 1.491 176.197 174.900 -0.323 0.000 1.171 61 G CA 0.750 45.464 45.100 -0.643 0.000 0.775 61 G HN 0.595 nan 8.290 nan 0.000 0.543 62 W N 1.721 122.850 121.300 -0.285 0.000 2.335 62 W HA -0.076 4.584 4.660 -0.000 0.000 0.311 62 W C 2.327 178.756 176.519 -0.150 0.000 1.213 62 W CA 1.792 59.024 57.345 -0.187 0.000 1.274 62 W CB -0.253 29.109 29.460 -0.163 0.000 1.148 62 W HN 0.266 nan 8.180 nan 0.000 0.498 63 K N 0.609 121.053 120.400 0.073 0.000 2.057 63 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 63 K C 2.323 178.799 176.600 -0.207 0.000 1.049 63 K CA 1.907 58.160 56.287 -0.057 0.000 0.931 63 K CB -0.491 31.989 32.500 -0.034 0.000 0.714 63 K HN 0.024 nan 8.250 nan 0.000 0.440 64 A N 1.439 124.151 122.820 -0.180 0.000 1.883 64 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 64 A C 2.035 179.475 177.584 -0.241 0.000 1.186 64 A CA 1.542 53.470 52.037 -0.182 0.000 0.624 64 A CB -0.512 18.449 19.000 -0.065 0.000 0.822 64 A HN 0.303 nan 8.150 nan 0.000 0.444 65 I N -0.126 120.272 120.570 -0.287 0.000 2.233 65 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 65 I C 2.602 178.479 176.117 -0.400 0.000 1.093 65 I CA 1.586 62.705 61.300 -0.302 0.000 1.380 65 I CB -1.549 36.282 38.000 -0.282 0.000 1.067 65 I HN 0.231 nan 8.210 nan 0.000 0.413 66 S N 0.931 116.362 115.700 -0.449 0.000 2.370 66 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 66 S C 2.213 176.509 174.600 -0.507 0.000 1.033 66 S CA 1.195 59.102 58.200 -0.488 0.000 1.011 66 S CB -0.417 62.585 63.200 -0.330 0.000 0.852 66 S HN 0.253 nan 8.310 nan 0.000 0.457 67 V N 2.227 121.823 119.914 -0.531 0.000 2.515 67 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 67 V C 1.817 177.703 176.094 -0.346 0.000 1.058 67 V CA 1.661 63.574 62.300 -0.646 0.000 1.064 67 V CB -0.900 30.558 31.823 -0.607 0.000 0.675 67 V HN 0.422 nan 8.190 nan 0.000 0.461 68 N N -0.292 118.226 118.700 -0.304 0.000 2.207 68 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 68 N C 1.659 177.028 175.510 -0.235 0.000 1.020 68 N CA 0.945 53.864 53.050 -0.218 0.000 0.858 68 N CB -0.198 38.169 38.487 -0.200 0.000 0.991 68 N HN 0.249 nan 8.380 nan 0.000 0.427 69 V N 0.121 119.813 119.914 -0.369 0.000 2.490 69 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 69 V C 2.336 178.252 176.094 -0.297 0.000 1.061 69 V CA 1.568 63.611 62.300 -0.429 0.000 1.064 69 V CB -0.654 30.639 31.823 -0.885 0.000 0.670 69 V HN 0.359 nan 8.190 nan 0.000 0.461 70 S N -0.265 115.281 115.700 -0.257 0.000 2.359 70 S HA -0.265 4.205 4.470 -0.000 0.000 0.224 70 S C 1.816 176.400 174.600 -0.027 0.000 1.035 70 S CA 1.999 60.142 58.200 -0.096 0.000 1.018 70 S CB -0.411 62.790 63.200 0.002 0.000 0.876 70 S HN 0.642 nan 8.310 nan 0.000 0.448 71 D N 0.353 120.739 120.400 -0.023 0.000 2.117 71 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 71 D C 2.053 178.356 176.300 0.004 0.000 0.987 71 D CA 1.007 55.016 54.000 0.015 0.000 0.829 71 D CB -0.490 40.323 40.800 0.021 0.000 0.961 71 D HN 0.283 nan 8.370 nan 0.000 0.460 72 V N 1.410 121.302 119.914 -0.037 0.000 2.261 72 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 72 V C 2.495 178.571 176.094 -0.030 0.000 1.047 72 V CA 1.747 64.029 62.300 -0.030 0.000 1.015 72 V CB -0.539 31.238 31.823 -0.078 0.000 0.642 72 V HN 0.240 nan 8.190 nan 0.000 0.446 73 I N 0.435 120.971 120.570 -0.058 0.000 2.493 73 I HA -0.011 4.159 4.170 -0.000 0.000 0.254 73 I C 2.259 178.361 176.117 -0.023 0.000 1.160 73 I CA 1.738 63.014 61.300 -0.040 0.000 1.445 73 I CB -1.117 36.860 38.000 -0.038 0.000 1.086 73 I HN 0.066 nan 8.210 nan 0.000 0.433 74 A N 0.973 123.785 122.820 -0.013 0.000 2.067 74 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 74 A C 1.847 179.409 177.584 -0.036 0.000 1.158 74 A CA 1.726 53.760 52.037 -0.005 0.000 0.661 74 A CB -1.154 17.861 19.000 0.024 0.000 0.801 74 A HN 0.706 nan 8.150 nan 0.000 0.452 75 N N -1.340 117.337 118.700 -0.039 0.000 2.238 75 N HA 0.337 5.077 4.740 -0.000 0.000 0.222 75 N C 0.682 176.122 175.510 -0.115 0.000 1.133 75 N CA 0.287 53.263 53.050 -0.123 0.000 0.854 75 N CB 0.478 38.968 38.487 0.005 0.000 1.041 75 N HN 0.516 nan 8.380 nan 0.000 0.510 76 G N 0.268 109.023 108.800 -0.075 0.000 2.132 76 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.234 76 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.234 76 G C 0.249 175.133 174.900 -0.027 0.000 0.989 76 G CA -0.098 44.962 45.100 -0.065 0.000 0.676 76 G HN 0.479 nan 8.290 nan 0.000 0.522 77 G N -1.106 107.687 108.800 -0.010 0.000 2.597 77 G HA2 0.749 4.709 3.960 -0.000 0.000 0.317 77 G HA3 0.749 4.709 3.960 -0.000 0.000 0.317 77 G C -0.456 174.413 174.900 -0.053 0.000 1.230 77 G CA -1.106 43.983 45.100 -0.018 0.000 0.996 77 G HN 0.585 nan 8.290 nan 0.000 0.490 78 L N 1.576 122.752 121.223 -0.078 0.000 2.346 78 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 78 L C -2.004 174.774 176.870 -0.154 0.000 1.006 78 L CA -2.007 52.768 54.840 -0.108 0.000 0.817 78 L CB 2.805 44.799 42.059 -0.108 0.000 1.272 78 L HN 0.345 nan 8.230 nan 0.000 0.421 79 P HA 0.167 nan 4.420 nan 0.000 0.271 79 P C -0.890 176.237 177.300 -0.289 0.000 1.216 79 P CA -0.298 62.678 63.100 -0.205 0.000 0.776 79 P CB 1.992 33.574 31.700 -0.197 0.000 0.881 80 K N 1.398 121.549 120.400 -0.414 0.000 2.524 80 K HA 0.212 4.532 4.320 -0.000 0.000 0.210 80 K C 0.159 176.335 176.600 -0.707 0.000 1.340 80 K CA 0.951 56.766 56.287 -0.787 0.000 0.880 80 K CB 0.353 31.949 32.500 -1.507 0.000 1.616 80 K HN 0.563 nan 8.250 nan 0.000 0.457 81 W N 0.996 122.295 121.300 -0.002 0.000 2.785 81 W HA 0.693 5.353 4.660 -0.000 0.000 0.333 81 W C -0.607 175.921 176.519 0.015 0.000 1.062 81 W CA -1.193 56.155 57.345 0.006 0.000 1.233 81 W CB 1.356 30.819 29.460 0.004 0.000 1.413 81 W HN 0.026 nan 8.180 nan 0.000 0.489 82 A N 2.641 125.603 122.820 0.238 0.000 2.469 82 A HA 0.930 5.250 4.320 -0.000 0.000 0.299 82 A C -1.742 175.954 177.584 0.187 0.000 1.098 82 A CA -0.634 51.508 52.037 0.174 0.000 0.737 82 A CB 1.750 20.804 19.000 0.090 0.000 1.312 82 A HN 0.462 nan 8.150 nan 0.000 0.414 83 L N 0.766 122.121 121.223 0.220 0.000 2.370 83 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 83 L C -0.635 176.409 176.870 0.290 0.000 1.002 83 L CA -0.035 54.945 54.840 0.235 0.000 0.818 83 L CB 1.860 44.043 42.059 0.207 0.000 1.325 83 L HN 0.606 nan 8.230 nan 0.000 0.418 84 I N 0.927 121.661 120.570 0.272 0.000 2.439 84 I HA 0.355 4.525 4.170 -0.000 0.000 0.285 84 I C -0.449 175.824 176.117 0.261 0.000 1.021 84 I CA -0.389 61.068 61.300 0.261 0.000 1.091 84 I CB 2.029 40.200 38.000 0.284 0.000 1.242 84 I HN 0.517 nan 8.210 nan 0.000 0.439 85 S N 7.715 123.568 115.700 0.254 0.000 2.429 85 S HA 0.670 5.140 4.470 -0.000 0.000 0.302 85 S C -0.715 173.959 174.600 0.125 0.000 1.115 85 S CA -0.495 57.834 58.200 0.214 0.000 1.095 85 S CB 0.374 63.757 63.200 0.306 0.000 0.987 85 S HN 0.446 nan 8.310 nan 0.000 0.474 86 L N 4.782 126.066 121.223 0.101 0.000 2.329 86 L HA 0.569 4.909 4.340 -0.000 0.000 0.279 86 L C -0.344 176.548 176.870 0.038 0.000 1.014 86 L CA -0.972 53.893 54.840 0.041 0.000 0.814 86 L CB 1.577 43.656 42.059 0.033 0.000 1.257 86 L HN 0.544 nan 8.230 nan 0.000 0.424 87 N N 4.617 123.329 118.700 0.019 0.000 2.444 87 N HA 0.621 5.361 4.740 -0.000 0.000 0.262 87 N C -1.118 174.393 175.510 0.001 0.000 0.974 87 N CA -0.227 52.835 53.050 0.019 0.000 0.933 87 N CB 1.835 40.337 38.487 0.024 0.000 1.137 87 N HN 0.411 nan 8.380 nan 0.000 0.498 88 L N 2.744 123.968 121.223 0.000 0.000 2.386 88 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 88 L C -2.446 174.413 176.870 -0.020 0.000 0.993 88 L CA -2.050 52.780 54.840 -0.016 0.000 0.819 88 L CB 2.658 44.716 42.059 -0.002 0.000 1.294 88 L HN 0.163 nan 8.230 nan 0.000 0.414 89 P HA 0.097 nan 4.420 nan 0.000 0.280 89 P C 0.122 177.406 177.300 -0.028 0.000 1.244 89 P CA -0.500 62.577 63.100 -0.038 0.000 0.784 89 P CB 0.666 32.329 31.700 -0.061 0.000 0.913 90 E N 2.175 122.365 120.200 -0.016 0.000 2.333 90 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 90 E C 0.565 177.161 176.600 -0.007 0.000 1.007 90 E CA 1.078 57.474 56.400 -0.006 0.000 0.845 90 E CB -0.449 29.250 29.700 -0.002 0.000 0.766 90 E HN 0.418 nan 8.360 nan 0.000 0.507 91 D N 0.875 121.265 120.400 -0.017 0.000 2.340 91 D HA -0.035 4.604 4.640 -0.000 0.000 0.220 91 D C 0.627 176.914 176.300 -0.022 0.000 1.039 91 D CA -0.328 53.663 54.000 -0.016 0.000 0.866 91 D CB -0.175 40.614 40.800 -0.019 0.000 0.913 91 D HN 0.167 nan 8.370 nan 0.000 0.523 92 L N 1.512 122.712 121.223 -0.038 0.000 2.456 92 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 92 L C -0.143 176.730 176.870 0.006 0.000 1.189 92 L CA -0.137 54.667 54.840 -0.060 0.000 0.846 92 L CB 0.503 42.496 42.059 -0.110 0.000 1.111 92 L HN -0.197 nan 8.230 nan 0.000 0.475 93 E N 2.526 122.749 120.200 0.038 0.000 2.384 93 E HA 0.050 4.400 4.350 -0.000 0.000 0.266 93 E C 1.028 177.711 176.600 0.138 0.000 1.012 93 E CA 0.001 56.457 56.400 0.094 0.000 0.901 93 E CB 0.890 30.666 29.700 0.126 0.000 0.967 93 E HN 0.488 nan 8.360 nan 0.000 0.435 94 V N 2.450 122.431 119.914 0.111 0.000 2.407 94 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 94 V C 2.069 178.254 176.094 0.152 0.000 1.055 94 V CA 2.243 64.615 62.300 0.120 0.000 1.049 94 V CB -0.692 31.181 31.823 0.084 0.000 0.662 94 V HN 0.818 nan 8.190 nan 0.000 0.455 95 S N -0.654 115.131 115.700 0.142 0.000 2.399 95 S HA -0.293 4.177 4.470 -0.000 0.000 0.231 95 S C 1.944 176.647 174.600 0.173 0.000 1.022 95 S CA 1.709 59.990 58.200 0.135 0.000 0.983 95 S CB -0.812 62.453 63.200 0.109 0.000 0.803 95 S HN 0.675 nan 8.310 nan 0.000 0.480 96 Y N 2.410 122.768 120.300 0.096 0.000 2.145 96 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 96 Y C 2.341 178.333 175.900 0.154 0.000 1.145 96 Y CA 1.734 59.900 58.100 0.110 0.000 1.148 96 Y CB -0.424 38.087 38.460 0.085 0.000 0.981 96 Y HN 0.145 nan 8.280 nan 0.000 0.507 97 V N 0.711 120.857 119.914 0.387 0.000 2.427 97 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 97 V C 2.296 178.625 176.094 0.391 0.000 1.051 97 V CA 2.211 64.737 62.300 0.377 0.000 1.048 97 V CB -0.733 31.284 31.823 0.324 0.000 0.666 97 V HN 0.506 nan 8.190 nan 0.000 0.456 98 E N 0.484 120.840 120.200 0.260 0.000 2.051 98 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 98 E C 2.431 179.135 176.600 0.174 0.000 0.991 98 E CA 1.389 57.918 56.400 0.215 0.000 0.799 98 E CB -0.074 29.705 29.700 0.131 0.000 0.748 98 E HN 0.530 nan 8.360 nan 0.000 0.449 99 R N -0.472 120.085 120.500 0.095 0.000 2.120 99 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 99 R C 2.316 178.607 176.300 -0.015 0.000 1.123 99 R CA 1.321 57.431 56.100 0.017 0.000 0.975 99 R CB -0.454 29.823 30.300 -0.038 0.000 0.866 99 R HN 0.267 nan 8.270 nan 0.000 0.446 100 F N 0.302 120.149 119.950 -0.173 0.000 2.102 100 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 100 F C 1.590 177.265 175.800 -0.209 0.000 1.105 100 F CA 1.405 59.253 58.000 -0.253 0.000 1.239 100 F CB -0.333 38.493 39.000 -0.289 0.000 0.991 100 F HN -0.079 nan 8.300 nan 0.000 0.474 101 Y N 0.298 120.551 120.300 -0.078 0.000 2.439 101 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 101 Y C 2.306 178.124 175.900 -0.137 0.000 1.130 101 Y CA 1.260 59.267 58.100 -0.155 0.000 1.254 101 Y CB -0.457 38.027 38.460 0.040 0.000 1.000 101 Y HN 0.115 nan 8.280 nan 0.000 0.554 102 I N -1.201 119.387 120.570 0.030 0.000 2.315 102 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 102 I C 2.558 178.656 176.117 -0.031 0.000 1.117 102 I CA 1.330 62.639 61.300 0.015 0.000 1.404 102 I CB -0.685 37.325 38.000 0.016 0.000 1.071 102 I HN 0.240 nan 8.210 nan 0.000 0.419 103 G N 0.334 109.068 108.800 -0.109 0.000 2.403 103 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 103 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 103 G C 1.714 176.546 174.900 -0.115 0.000 1.154 103 G CA 0.513 45.567 45.100 -0.075 0.000 0.784 103 G HN 0.205 nan 8.290 nan 0.000 0.538 104 V N 0.789 120.495 119.914 -0.347 0.000 2.343 104 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 104 V C 2.701 178.722 176.094 -0.122 0.000 1.051 104 V CA 2.294 64.386 62.300 -0.347 0.000 1.036 104 V CB -0.344 31.151 31.823 -0.545 0.000 0.654 104 V HN 0.434 nan 8.190 nan 0.000 0.451 105 K N -0.059 120.319 120.400 -0.037 0.000 2.057 105 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 105 K C 2.389 179.011 176.600 0.037 0.000 1.049 105 K CA 1.563 57.864 56.287 0.024 0.000 0.931 105 K CB -0.118 32.410 32.500 0.048 0.000 0.714 105 K HN 0.357 nan 8.250 nan 0.000 0.440 106 R N -0.094 120.449 120.500 0.072 0.000 2.081 106 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 106 R C 2.415 178.818 176.300 0.171 0.000 1.131 106 R CA 1.330 57.528 56.100 0.164 0.000 0.960 106 R CB -0.359 30.084 30.300 0.237 0.000 0.856 106 R HN 0.250 nan 8.270 nan 0.000 0.436 107 A N 0.573 123.384 122.820 -0.015 0.000 1.902 107 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 107 A C 2.393 179.876 177.584 -0.168 0.000 1.181 107 A CA 1.438 53.159 52.037 -0.527 0.000 0.623 107 A CB -0.839 17.746 19.000 -0.693 0.000 0.818 107 A HN 0.457 nan 8.150 nan 0.000 0.443 108 C N -0.464 118.806 119.300 -0.050 0.000 2.429 108 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 108 C C 2.646 177.646 174.990 0.016 0.000 1.262 108 C CA 1.195 60.220 59.018 0.012 0.000 1.733 108 C CB -1.317 26.431 27.740 0.013 0.000 2.010 108 C HN 0.682 nan 8.230 nan 0.000 0.483 109 E N -0.266 119.950 120.200 0.026 0.000 2.106 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 109 E C 1.842 178.457 176.600 0.026 0.000 0.984 109 E CA 1.226 57.647 56.400 0.035 0.000 0.806 109 E CB -0.295 29.442 29.700 0.062 0.000 0.750 109 E HN 0.736 nan 8.360 nan 0.000 0.458 110 F N 0.388 120.248 119.950 -0.149 0.000 2.113 110 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 110 F C 1.544 177.177 175.800 -0.279 0.000 1.103 110 F CA 1.276 59.131 58.000 -0.241 0.000 1.248 110 F CB -0.118 38.667 39.000 -0.359 0.000 0.999 110 F HN -0.046 nan 8.300 nan 0.000 0.475 111 Y N 0.595 120.794 120.300 -0.168 0.000 2.546 111 Y HA 0.173 4.723 4.550 -0.000 0.000 0.287 111 Y C 0.816 176.584 175.900 -0.220 0.000 1.158 111 Y CA 0.025 57.965 58.100 -0.266 0.000 1.307 111 Y CB -0.680 37.675 38.460 -0.176 0.000 1.036 111 Y HN 0.009 nan 8.280 nan 0.000 0.532 112 K N -0.479 119.889 120.400 -0.054 0.000 3.161 112 K HA -0.186 4.134 4.320 -0.000 0.000 0.270 112 K C -0.296 176.267 176.600 -0.062 0.000 1.115 112 K CA 0.549 56.798 56.287 -0.063 0.000 0.789 112 K CB -2.320 30.124 32.500 -0.094 0.000 1.256 112 K HN 0.485 nan 8.250 nan 0.000 0.492 113 C N -2.128 117.151 119.300 -0.035 0.000 3.119 113 C HA 0.819 5.279 4.460 -0.000 0.000 0.359 113 C C -0.240 174.751 174.990 0.001 0.000 1.486 113 C CA -0.889 58.091 59.018 -0.063 0.000 1.556 113 C CB 2.156 29.844 27.740 -0.087 0.000 2.063 113 C HN 0.489 nan 8.230 nan 0.000 0.454 114 E N -0.190 120.035 120.200 0.042 0.000 2.331 114 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 114 E C -1.843 174.840 176.600 0.139 0.000 0.895 114 E CA -0.461 56.001 56.400 0.103 0.000 0.753 114 E CB 2.452 32.243 29.700 0.152 0.000 1.216 114 E HN 0.633 nan 8.360 nan 0.000 0.434 115 V N 4.622 124.609 119.914 0.121 0.000 2.406 115 V HA 0.102 4.222 4.120 -0.000 0.000 0.272 115 V C 0.961 177.134 176.094 0.131 0.000 1.043 115 V CA -0.097 62.288 62.300 0.141 0.000 0.915 115 V CB 1.106 33.029 31.823 0.166 0.000 0.988 115 V HN 0.635 nan 8.190 nan 0.000 0.466 116 V N 2.151 122.143 119.914 0.130 0.000 3.528 116 V HA 0.825 4.945 4.120 -0.000 0.000 0.294 116 V C 0.626 176.750 176.094 0.051 0.000 1.404 116 V CA 0.696 63.043 62.300 0.079 0.000 1.065 116 V CB -0.156 31.699 31.823 0.054 0.000 0.904 116 V HN 0.992 nan 8.190 nan 0.000 0.435 117 G N -1.670 107.177 108.800 0.079 0.000 2.317 117 G HA2 0.654 4.614 3.960 -0.000 0.000 0.293 117 G HA3 0.654 4.614 3.960 -0.000 0.000 0.293 117 G C -0.408 174.556 174.900 0.107 0.000 1.287 117 G CA 0.265 45.402 45.100 0.062 0.000 0.850 117 G HN 1.315 nan 8.290 nan 0.000 0.515 118 G N -0.728 108.125 108.800 0.088 0.000 2.452 118 G HA2 0.580 4.540 3.960 -0.000 0.000 0.224 118 G HA3 0.580 4.540 3.960 -0.000 0.000 0.224 118 G C -1.553 173.401 174.900 0.091 0.000 1.208 118 G CA 0.478 45.655 45.100 0.128 0.000 0.946 118 G HN 1.532 nan 8.290 nan 0.000 0.481 119 N N -1.549 117.220 118.700 0.115 0.000 2.710 119 N HA 0.705 5.445 4.740 -0.000 0.000 0.257 119 N C -1.696 173.869 175.510 0.092 0.000 1.327 119 N CA -0.643 52.456 53.050 0.083 0.000 0.861 119 N CB 2.002 40.532 38.487 0.070 0.000 1.532 119 N HN 0.588 nan 8.380 nan 0.000 0.499 120 I N 0.839 121.448 120.570 0.066 0.000 2.533 120 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 120 I C -0.826 175.317 176.117 0.044 0.000 1.056 120 I CA -0.624 60.713 61.300 0.061 0.000 1.057 120 I CB 1.941 39.975 38.000 0.056 0.000 1.240 120 I HN 0.403 nan 8.210 nan 0.000 0.423 121 S N 5.440 121.164 115.700 0.040 0.000 2.549 121 S HA 0.520 4.990 4.470 -0.000 0.000 0.280 121 S C -0.887 173.727 174.600 0.022 0.000 1.109 121 S CA -0.877 57.341 58.200 0.029 0.000 0.905 121 S CB 1.534 64.753 63.200 0.032 0.000 1.081 121 S HN 0.621 nan 8.310 nan 0.000 0.477 122 K N 1.417 121.826 120.400 0.016 0.000 2.168 122 K HA 0.669 4.989 4.320 -0.000 0.000 0.258 122 K C -0.143 176.461 176.600 0.007 0.000 1.010 122 K CA -0.388 55.904 56.287 0.009 0.000 0.929 122 K CB 0.785 33.289 32.500 0.006 0.000 0.998 122 K HN 0.668 nan 8.250 nan 0.000 0.479 123 S N 0.339 116.039 115.700 -0.001 0.000 2.661 123 S HA 0.173 4.643 4.470 -0.000 0.000 0.268 123 S C -0.029 174.563 174.600 -0.013 0.000 1.162 123 S CA -0.908 57.290 58.200 -0.003 0.000 0.817 123 S CB 1.422 64.621 63.200 -0.000 0.000 1.141 123 S HN 0.760 nan 8.310 nan 0.000 0.477 124 E N 0.034 120.225 120.200 -0.016 0.000 2.290 124 E HA 0.270 4.620 4.350 -0.000 0.000 0.197 124 E C -0.192 176.385 176.600 -0.038 0.000 0.948 124 E CA 0.194 56.579 56.400 -0.025 0.000 0.895 124 E CB 0.202 29.890 29.700 -0.020 0.000 0.865 124 E HN 0.295 nan 8.360 nan 0.000 0.486 125 K N 0.858 121.236 120.400 -0.036 0.000 2.340 125 K HA 0.425 4.745 4.320 -0.000 0.000 0.244 125 K C -0.300 176.276 176.600 -0.039 0.000 0.973 125 K CA -0.725 55.529 56.287 -0.054 0.000 0.828 125 K CB 2.102 34.570 32.500 -0.053 0.000 1.226 125 K HN -0.054 nan 8.250 nan 0.000 0.437 126 I N 1.203 121.744 120.570 -0.048 0.000 2.556 126 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 126 I C 0.807 176.982 176.117 0.097 0.000 1.114 126 I CA 0.169 61.482 61.300 0.021 0.000 1.418 126 I CB 0.831 38.887 38.000 0.094 0.000 1.394 126 I HN 0.536 nan 8.210 nan 0.000 0.552 127 G N 7.085 115.926 108.800 0.069 0.000 2.643 127 G HA2 0.743 4.703 3.960 -0.000 0.000 0.305 127 G HA3 0.743 4.703 3.960 -0.000 0.000 0.305 127 G C -0.990 173.922 174.900 0.019 0.000 1.387 127 G CA -0.409 44.738 45.100 0.078 0.000 0.982 127 G HN 0.499 nan 8.290 nan 0.000 0.501 128 I N 1.662 122.234 120.570 0.004 0.000 2.448 128 I HA 0.294 4.464 4.170 -0.000 0.000 0.281 128 I C -0.209 175.858 176.117 -0.083 0.000 1.027 128 I CA -0.476 60.781 61.300 -0.073 0.000 1.111 128 I CB 2.115 40.027 38.000 -0.147 0.000 1.236 128 I HN 0.263 nan 8.210 nan 0.000 0.452 129 S N 5.261 120.914 115.700 -0.078 0.000 2.530 129 S HA 0.555 5.025 4.470 -0.000 0.000 0.322 129 S C -0.200 174.213 174.600 -0.312 0.000 1.085 129 S CA -0.589 57.480 58.200 -0.218 0.000 1.096 129 S CB 1.671 64.776 63.200 -0.158 0.000 0.988 129 S HN 0.253 nan 8.310 nan 0.000 0.466 130 V N 4.213 123.876 119.914 -0.418 0.000 2.547 130 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 130 V C -0.924 174.833 176.094 -0.562 0.000 1.040 130 V CA -0.596 61.516 62.300 -0.314 0.000 0.913 130 V CB 1.024 32.742 31.823 -0.174 0.000 0.992 130 V HN 0.766 nan 8.190 nan 0.000 0.449 131 F N 4.723 124.679 119.950 0.011 0.000 2.507 131 F HA 0.729 5.256 4.527 -0.000 0.000 0.325 131 F C -0.392 175.418 175.800 0.017 0.000 1.116 131 F CA -0.679 57.329 58.000 0.013 0.000 0.930 131 F CB 1.834 40.848 39.000 0.023 0.000 1.146 131 F HN 0.290 nan 8.300 nan 0.000 0.447 132 L N 3.914 125.222 121.223 0.143 0.000 2.408 132 L HA 0.831 5.171 4.340 -0.000 0.000 0.268 132 L C -1.500 175.422 176.870 0.087 0.000 0.986 132 L CA -0.735 54.154 54.840 0.082 0.000 0.820 132 L CB 2.114 44.162 42.059 -0.019 0.000 1.303 132 L HN 0.362 nan 8.230 nan 0.000 0.411 133 V N 4.520 124.494 119.914 0.100 0.000 2.384 133 V HA 0.880 5.000 4.120 -0.000 0.000 0.287 133 V C 0.524 176.590 176.094 -0.047 0.000 1.020 133 V CA -0.033 62.327 62.300 0.100 0.000 0.850 133 V CB 0.991 32.994 31.823 0.301 0.000 0.987 133 V HN 0.945 nan 8.190 nan 0.000 0.436 134 G N 3.211 111.976 108.800 -0.059 0.000 2.735 134 G HA2 0.769 4.729 3.960 -0.000 0.000 0.301 134 G HA3 0.769 4.729 3.960 -0.000 0.000 0.301 134 G C -1.275 173.567 174.900 -0.098 0.000 1.279 134 G CA -0.443 44.582 45.100 -0.125 0.000 1.019 134 G HN 0.662 nan 8.290 nan 0.000 0.497 135 E N -1.550 118.588 120.200 -0.103 0.000 2.356 135 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 135 E C -1.659 174.927 176.600 -0.025 0.000 0.904 135 E CA -0.639 55.729 56.400 -0.053 0.000 0.757 135 E CB 2.575 32.221 29.700 -0.089 0.000 1.232 135 E HN 0.521 nan 8.360 nan 0.000 0.442 136 T N 1.729 116.291 114.554 0.013 0.000 2.885 136 T HA 0.195 4.545 4.350 -0.000 0.000 0.322 136 T C -0.261 174.456 174.700 0.028 0.000 1.387 136 T CA -0.480 61.632 62.100 0.020 0.000 1.041 136 T CB 1.663 70.565 68.868 0.056 0.000 1.287 136 T HN 0.499 nan 8.240 nan 0.000 0.491 137 E N 1.566 121.771 120.200 0.008 0.000 2.318 137 E HA 0.130 4.479 4.350 -0.000 0.000 0.193 137 E C 0.743 177.355 176.600 0.019 0.000 0.998 137 E CA 0.382 56.786 56.400 0.006 0.000 0.859 137 E CB 0.392 30.082 29.700 -0.017 0.000 0.812 137 E HN 0.412 nan 8.360 nan 0.000 0.492 138 R N 0.371 120.884 120.500 0.022 0.000 2.531 138 R HA 0.130 4.470 4.340 -0.000 0.000 0.293 138 R C -1.438 174.905 176.300 0.071 0.000 1.124 138 R CA -0.480 55.642 56.100 0.037 0.000 0.945 138 R CB 0.534 30.821 30.300 -0.022 0.000 1.195 138 R HN -0.136 nan 8.270 nan 0.000 0.433 139 F N 5.197 125.137 119.950 -0.017 0.000 2.456 139 F HA 0.354 4.881 4.527 -0.000 0.000 0.358 139 F C -0.886 174.911 175.800 -0.005 0.000 1.095 139 F CA 0.014 58.008 58.000 -0.009 0.000 1.216 139 F CB 1.004 40.005 39.000 0.002 0.000 1.125 139 F HN 0.114 nan 8.300 nan 0.000 0.549 140 V N 7.304 126.720 119.914 -0.830 0.000 2.380 140 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 140 V C 0.424 175.949 176.094 -0.948 0.000 1.015 140 V CA -0.275 61.619 62.300 -0.677 0.000 0.834 140 V CB 0.544 32.184 31.823 -0.305 0.000 1.009 140 V HN 1.064 nan 8.190 nan 0.000 0.428 141 G N 3.541 111.773 108.800 -0.946 0.000 2.736 141 G HA2 0.409 4.369 3.960 -0.000 0.000 0.229 141 G HA3 0.409 4.369 3.960 -0.000 0.000 0.229 141 G C 0.498 175.312 174.900 -0.144 0.000 1.380 141 G CA -0.629 44.174 45.100 -0.495 0.000 1.040 141 G HN 0.571 nan 8.290 nan 0.000 0.568 142 R N -0.715 119.778 120.500 -0.012 0.000 2.275 142 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 142 R C -0.275 176.045 176.300 0.033 0.000 0.989 142 R CA 0.118 56.231 56.100 0.021 0.000 1.016 142 R CB 0.200 30.527 30.300 0.044 0.000 0.918 142 R HN 0.377 nan 8.270 nan 0.000 0.473 143 D N -0.730 119.695 120.400 0.043 0.000 2.193 143 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 143 D C 0.701 177.024 176.300 0.038 0.000 1.064 143 D CA 0.173 54.203 54.000 0.050 0.000 0.845 143 D CB 1.538 42.381 40.800 0.072 0.000 1.148 143 D HN 0.181 nan 8.370 nan 0.000 0.464 144 G N 2.039 110.862 108.800 0.038 0.000 2.672 144 G HA2 0.082 4.042 3.960 -0.000 0.000 0.197 144 G HA3 0.082 4.042 3.960 -0.000 0.000 0.197 144 G C 0.346 175.272 174.900 0.043 0.000 0.995 144 G CA 0.071 45.194 45.100 0.037 0.000 0.754 144 G HN 0.815 nan 8.290 nan 0.000 0.505 145 A N 1.026 123.871 122.820 0.042 0.000 2.546 145 A HA 0.628 4.947 4.320 -0.000 0.000 0.243 145 A C 0.696 178.305 177.584 0.041 0.000 1.063 145 A CA 0.551 52.615 52.037 0.046 0.000 0.757 145 A CB 0.113 19.133 19.000 0.033 0.000 0.991 145 A HN 0.494 nan 8.150 nan 0.000 0.503 146 R N 1.830 122.359 120.500 0.049 0.000 2.668 146 R HA 0.415 4.755 4.340 -0.000 0.000 0.279 146 R C -0.544 175.775 176.300 0.030 0.000 0.976 146 R CA -1.082 55.043 56.100 0.042 0.000 0.978 146 R CB 1.071 31.402 30.300 0.053 0.000 1.133 146 R HN 0.613 nan 8.270 nan 0.000 0.484 147 L N 2.013 123.248 121.223 0.021 0.000 2.540 147 L HA -0.024 4.315 4.340 -0.000 0.000 0.276 147 L C 1.317 178.196 176.870 0.014 0.000 1.212 147 L CA 2.008 56.854 54.840 0.010 0.000 0.893 147 L CB 0.501 42.564 42.059 0.006 0.000 1.138 147 L HN 1.091 nan 8.230 nan 0.000 0.491 148 G N 3.292 112.094 108.800 0.003 0.000 2.241 148 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 148 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 148 G C 0.319 175.230 174.900 0.018 0.000 0.998 148 G CA 0.042 45.147 45.100 0.008 0.000 0.621 148 G HN 0.572 nan 8.290 nan 0.000 0.519 149 D N 1.297 121.713 120.400 0.026 0.000 2.449 149 D HA 0.496 5.136 4.640 -0.000 0.000 0.236 149 D C 0.693 176.977 176.300 -0.027 0.000 1.149 149 D CA 0.645 54.672 54.000 0.044 0.000 0.878 149 D CB 1.036 41.869 40.800 0.054 0.000 1.198 149 D HN 0.190 nan 8.370 nan 0.000 0.446 150 S N 0.157 115.834 115.700 -0.037 0.000 2.616 150 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 150 S C -0.294 174.045 174.600 -0.434 0.000 1.234 150 S CA -0.828 57.198 58.200 -0.290 0.000 1.028 150 S CB 1.291 64.243 63.200 -0.414 0.000 0.988 150 S HN 0.141 nan 8.310 nan 0.000 0.522 151 V N 3.807 123.357 119.914 -0.606 0.000 2.398 151 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 151 V C -0.931 174.654 176.094 -0.848 0.000 1.026 151 V CA -0.367 61.623 62.300 -0.517 0.000 0.868 151 V CB 0.401 32.027 31.823 -0.328 0.000 0.982 151 V HN 0.700 nan 8.190 nan 0.000 0.443 152 F N 3.535 123.042 119.950 -0.738 0.000 2.598 152 F HA 0.860 5.387 4.527 -0.000 0.000 0.327 152 F C 0.099 175.375 175.800 -0.872 0.000 1.057 152 F CA -0.922 56.537 58.000 -0.902 0.000 0.957 152 F CB 2.162 40.400 39.000 -1.270 0.000 1.278 152 F HN 0.406 nan 8.300 nan 0.000 0.484 153 V N -1.468 118.240 119.914 -0.344 0.000 3.078 153 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 153 V C -0.648 175.430 176.094 -0.027 0.000 1.138 153 V CA -0.992 61.195 62.300 -0.189 0.000 1.007 153 V CB 1.345 33.090 31.823 -0.131 0.000 1.045 153 V HN 0.866 nan 8.190 nan 0.000 0.432 154 S N 1.223 116.919 115.700 -0.007 0.000 2.651 154 S HA 0.926 5.396 4.470 -0.000 0.000 0.291 154 S C 0.771 175.387 174.600 0.026 0.000 1.141 154 S CA 0.179 58.375 58.200 -0.006 0.000 1.027 154 S CB 0.961 63.882 63.200 -0.464 0.000 1.043 154 S HN 2.839 nan 8.310 nan 0.000 0.530 155 G N 1.367 110.227 108.800 0.100 0.000 2.594 155 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.297 155 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.297 155 G C 0.117 175.059 174.900 0.069 0.000 1.273 155 G CA 0.550 45.706 45.100 0.094 0.000 0.974 155 G HN 2.091 nan 8.290 nan 0.000 0.552 156 T N -1.785 112.803 114.554 0.057 0.000 2.924 156 T HA 0.738 5.088 4.350 -0.000 0.000 0.291 156 T C -0.191 174.529 174.700 0.033 0.000 1.045 156 T CA -0.776 61.351 62.100 0.045 0.000 1.015 156 T CB 1.990 70.889 68.868 0.052 0.000 1.103 156 T HN 0.932 nan 8.240 nan 0.000 0.496 157 L N 1.179 122.417 121.223 0.026 0.000 2.346 157 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 157 L C 1.329 178.232 176.870 0.055 0.000 1.007 157 L CA -0.598 54.255 54.840 0.021 0.000 0.818 157 L CB 1.614 43.667 42.059 -0.010 0.000 1.284 157 L HN 1.151 nan 8.230 nan 0.000 0.424 158 G N 1.298 110.141 108.800 0.073 0.000 2.232 158 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.226 158 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.226 158 G C 0.428 175.412 174.900 0.140 0.000 0.996 158 G CA 0.389 45.582 45.100 0.154 0.000 0.626 158 G HN 0.738 nan 8.290 nan 0.000 0.509 159 D N 0.793 121.238 120.400 0.074 0.000 2.104 159 D HA 0.003 4.643 4.640 -0.000 0.000 0.194 159 D C 2.444 178.766 176.300 0.036 0.000 0.994 159 D CA 1.832 55.856 54.000 0.039 0.000 0.830 159 D CB -0.154 40.672 40.800 0.043 0.000 0.959 159 D HN 0.376 nan 8.370 nan 0.000 0.452 160 S N -0.265 115.482 115.700 0.077 0.000 2.368 160 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 160 S C 1.935 176.607 174.600 0.120 0.000 1.030 160 S CA 1.212 59.497 58.200 0.141 0.000 0.999 160 S CB -0.127 63.168 63.200 0.158 0.000 0.844 160 S HN 0.166 nan 8.310 nan 0.000 0.459 161 R N 0.493 121.042 120.500 0.081 0.000 2.081 161 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 161 R C 2.317 178.607 176.300 -0.017 0.000 1.131 161 R CA 1.470 57.589 56.100 0.031 0.000 0.960 161 R CB -0.694 29.613 30.300 0.013 0.000 0.856 161 R HN 0.441 nan 8.270 nan 0.000 0.436 162 A N 0.308 123.110 122.820 -0.031 0.000 1.933 162 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 162 A C 2.365 179.699 177.584 -0.418 0.000 1.175 162 A CA 1.579 53.360 52.037 -0.426 0.000 0.628 162 A CB -1.145 17.396 19.000 -0.765 0.000 0.814 162 A HN 0.595 nan 8.150 nan 0.000 0.444 163 G N -0.101 108.550 108.800 -0.249 0.000 2.418 163 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 163 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 163 G C 1.482 176.175 174.900 -0.344 0.000 1.158 163 G CA 1.236 46.195 45.100 -0.235 0.000 0.771 163 G HN 0.509 nan 8.290 nan 0.000 0.545 164 L N 0.747 121.678 121.223 -0.487 0.000 2.046 164 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 164 L C 2.580 179.298 176.870 -0.253 0.000 1.077 164 L CA 2.112 56.586 54.840 -0.611 0.000 0.747 164 L CB -0.762 40.924 42.059 -0.621 0.000 0.896 164 L HN 0.377 nan 8.230 nan 0.000 0.432 165 E N -0.522 119.578 120.200 -0.166 0.000 2.110 165 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 165 E C 2.279 178.859 176.600 -0.034 0.000 0.988 165 E CA 1.464 57.833 56.400 -0.052 0.000 0.804 165 E CB -0.272 29.450 29.700 0.038 0.000 0.745 165 E HN 0.519 nan 8.360 nan 0.000 0.458 166 L N 0.556 121.724 121.223 -0.092 0.000 2.046 166 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 166 L C 2.433 179.316 176.870 0.021 0.000 1.077 166 L CA 0.876 55.707 54.840 -0.015 0.000 0.747 166 L CB -0.301 41.652 42.059 -0.177 0.000 0.896 166 L HN 0.173 nan 8.230 nan 0.000 0.432 167 L N -0.586 120.564 121.223 -0.122 0.000 2.046 167 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 167 L C 2.436 179.363 176.870 0.096 0.000 1.077 167 L CA 1.196 56.012 54.840 -0.040 0.000 0.747 167 L CB -0.423 41.571 42.059 -0.110 0.000 0.896 167 L HN 0.269 nan 8.230 nan 0.000 0.432 168 L N -1.076 120.183 121.223 0.059 0.000 2.265 168 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 168 L C 2.481 179.406 176.870 0.091 0.000 1.117 168 L CA 0.980 55.865 54.840 0.076 0.000 0.782 168 L CB -0.361 41.725 42.059 0.045 0.000 0.914 168 L HN 0.358 nan 8.230 nan 0.000 0.441 169 M N -0.704 118.966 119.600 0.116 0.000 2.374 169 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 169 M C 0.226 176.591 176.300 0.108 0.000 1.067 169 M CA 0.847 56.214 55.300 0.113 0.000 1.103 169 M CB -0.114 32.570 32.600 0.139 0.000 1.402 169 M HN 0.131 nan 8.290 nan 0.000 0.444 170 E N 1.483 121.779 120.200 0.161 0.000 2.228 170 E HA -0.198 4.152 4.350 -0.000 0.000 0.213 170 E C -0.584 176.045 176.600 0.048 0.000 1.282 170 E CA 0.488 56.968 56.400 0.135 0.000 0.707 170 E CB -1.437 28.319 29.700 0.092 0.000 1.150 170 E HN 0.544 nan 8.360 nan 0.000 0.362 171 K N 0.581 120.950 120.400 -0.052 0.000 2.154 171 K HA 0.140 4.460 4.320 -0.000 0.000 0.264 171 K C 1.238 177.681 176.600 -0.261 0.000 1.008 171 K CA -0.700 55.414 56.287 -0.288 0.000 0.937 171 K CB 0.744 32.843 32.500 -0.668 0.000 1.002 171 K HN 0.041 nan 8.250 nan 0.000 0.469 172 E N 1.695 121.782 120.200 -0.189 0.000 2.085 172 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 172 E C 0.071 176.600 176.600 -0.118 0.000 0.994 172 E CA 1.546 57.882 56.400 -0.105 0.000 0.801 172 E CB 0.077 29.732 29.700 -0.075 0.000 0.743 172 E HN 0.685 nan 8.360 nan 0.000 0.453 173 E N -1.507 118.548 120.200 -0.242 0.000 2.390 173 E HA 0.431 4.781 4.350 -0.000 0.000 0.280 173 E C -1.288 175.121 176.600 -0.319 0.000 0.992 173 E CA -0.729 55.579 56.400 -0.154 0.000 0.790 173 E CB 0.883 30.557 29.700 -0.045 0.000 1.248 173 E HN -0.163 nan 8.360 nan 0.000 0.447 174 Y N 0.278 120.555 120.300 -0.039 0.000 2.621 174 Y HA 0.351 4.901 4.550 -0.000 0.000 0.334 174 Y C 0.501 176.341 175.900 -0.101 0.000 1.074 174 Y CA -1.090 56.966 58.100 -0.074 0.000 1.149 174 Y CB 1.262 39.658 38.460 -0.106 0.000 1.302 174 Y HN 0.433 nan 8.280 nan 0.000 0.501 175 E N 1.871 122.067 120.200 -0.006 0.000 2.371 175 E HA 0.109 4.459 4.350 -0.000 0.000 0.257 175 E C -1.876 174.667 176.600 -0.095 0.000 1.134 175 E CA -1.547 54.819 56.400 -0.057 0.000 0.919 175 E CB 0.328 29.983 29.700 -0.075 0.000 1.025 175 E HN 0.363 nan 8.360 nan 0.000 0.438 176 P HA -0.222 nan 4.420 nan 0.000 0.215 176 P C 1.188 178.511 177.300 0.038 0.000 1.157 176 P CA 1.423 64.544 63.100 0.035 0.000 0.874 176 P CB -0.070 31.683 31.700 0.088 0.000 0.790 177 F N 0.330 120.319 119.950 0.065 0.000 2.269 177 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 177 F C 1.640 177.485 175.800 0.075 0.000 1.082 177 F CA 1.102 59.140 58.000 0.064 0.000 1.360 177 F CB -1.404 37.642 39.000 0.077 0.000 1.041 177 F HN -0.045 nan 8.300 nan 0.000 0.512 178 E N 1.182 120.946 120.200 -0.726 0.000 2.107 178 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 178 E C 2.283 178.724 176.600 -0.266 0.000 0.982 178 E CA 1.192 57.308 56.400 -0.473 0.000 0.809 178 E CB -0.308 29.151 29.700 -0.402 0.000 0.756 178 E HN 0.491 nan 8.360 nan 0.000 0.459 179 L N 0.710 121.813 121.223 -0.200 0.000 2.141 179 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 179 L C 2.553 179.349 176.870 -0.123 0.000 1.094 179 L CA 0.732 55.469 54.840 -0.172 0.000 0.763 179 L CB -0.408 41.595 42.059 -0.094 0.000 0.908 179 L HN 0.139 nan 8.230 nan 0.000 0.437 180 A N 0.268 123.051 122.820 -0.062 0.000 1.902 180 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 180 A C 2.237 179.802 177.584 -0.031 0.000 1.181 180 A CA 1.318 53.342 52.037 -0.023 0.000 0.623 180 A CB -0.569 18.458 19.000 0.044 0.000 0.818 180 A HN 0.351 nan 8.150 nan 0.000 0.443 181 L N -0.634 120.567 121.223 -0.036 0.000 2.056 181 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 181 L C 2.437 179.254 176.870 -0.088 0.000 1.078 181 L CA 1.039 55.847 54.840 -0.052 0.000 0.749 181 L CB -0.477 41.535 42.059 -0.079 0.000 0.901 181 L HN 0.358 nan 8.230 nan 0.000 0.433 182 I N -0.427 120.046 120.570 -0.162 0.000 2.286 182 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 182 I C 2.726 178.776 176.117 -0.111 0.000 1.115 182 I CA 1.305 62.492 61.300 -0.188 0.000 1.392 182 I CB -0.263 37.540 38.000 -0.329 0.000 1.065 182 I HN 0.403 nan 8.210 nan 0.000 0.418 183 Q N 1.185 120.918 119.800 -0.112 0.000 2.124 183 Q HA -0.218 4.121 4.340 -0.000 0.000 0.202 183 Q C 2.298 178.259 176.000 -0.064 0.000 0.977 183 Q CA 1.524 57.263 55.803 -0.107 0.000 0.850 183 Q CB 0.051 28.721 28.738 -0.114 0.000 0.901 183 Q HN 0.420 nan 8.270 nan 0.000 0.429 184 R N -0.844 119.642 120.500 -0.023 0.000 2.148 184 R HA -0.118 4.222 4.340 -0.000 0.000 0.227 184 R C 2.400 178.733 176.300 0.054 0.000 1.103 184 R CA 1.239 57.352 56.100 0.022 0.000 0.983 184 R CB -0.256 30.066 30.300 0.037 0.000 0.874 184 R HN 0.427 nan 8.270 nan 0.000 0.451 185 H N 0.172 119.221 119.070 -0.034 0.000 2.355 185 H HA 0.018 4.573 4.556 -0.000 0.000 0.303 185 H C 1.562 176.891 175.328 0.001 0.000 1.061 185 H CA 1.075 57.117 56.048 -0.010 0.000 1.368 185 H CB 0.447 30.174 29.762 -0.058 0.000 1.412 185 H HN 0.029 nan 8.280 nan 0.000 0.523 186 L N 0.585 121.767 121.223 -0.069 0.000 2.131 186 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 186 L C 1.006 177.837 176.870 -0.065 0.000 1.087 186 L CA 1.278 56.056 54.840 -0.104 0.000 0.767 186 L CB -0.038 41.942 42.059 -0.132 0.000 0.917 186 L HN 0.105 nan 8.230 nan 0.000 0.441 187 R N 0.114 120.579 120.500 -0.059 0.000 2.748 187 R HA 0.271 4.611 4.340 -0.000 0.000 0.283 187 R C -2.399 173.955 176.300 0.091 0.000 1.507 187 R CA -1.389 54.703 56.100 -0.013 0.000 1.666 187 R CB 0.513 30.625 30.300 -0.313 0.000 1.237 187 R HN 0.047 nan 8.270 nan 0.000 0.633 188 P HA 0.048 nan 4.420 nan 0.000 0.272 188 P C -0.578 176.906 177.300 0.306 0.000 1.223 188 P CA -0.010 63.191 63.100 0.168 0.000 0.784 188 P CB 1.183 32.959 31.700 0.125 0.000 0.923 189 T N 0.932 115.651 114.554 0.274 0.000 2.786 189 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 189 T C 0.116 174.998 174.700 0.302 0.000 0.992 189 T CA -0.340 61.983 62.100 0.372 0.000 0.954 189 T CB 1.062 70.107 68.868 0.295 0.000 0.934 189 T HN 0.507 nan 8.240 nan 0.000 0.440 190 A N 3.378 126.379 122.820 0.302 0.000 2.498 190 A HA 0.328 4.648 4.320 -0.000 0.000 0.239 190 A C 0.799 178.527 177.584 0.241 0.000 1.068 190 A CA -0.346 51.766 52.037 0.125 0.000 0.766 190 A CB 0.216 19.094 19.000 -0.203 0.000 1.003 190 A HN 0.633 nan 8.150 nan 0.000 0.497 191 R N 2.883 123.468 120.500 0.143 0.000 4.792 191 R HA 0.079 4.419 4.340 -0.000 0.000 0.205 191 R C 0.789 177.206 176.300 0.194 0.000 1.875 191 R CA -0.069 56.131 56.100 0.167 0.000 1.588 191 R CB -1.093 29.197 30.300 -0.017 0.000 1.401 191 R HN 0.828 nan 8.270 nan 0.000 0.834 192 I N 1.188 121.883 120.570 0.208 0.000 2.700 192 I HA -0.243 3.927 4.170 -0.000 0.000 0.261 192 I C 0.949 177.147 176.117 0.136 0.000 1.219 192 I CA 1.285 62.666 61.300 0.135 0.000 1.463 192 I CB 0.185 38.269 38.000 0.139 0.000 1.092 192 I HN 0.217 nan 8.210 nan 0.000 0.452 193 D N -0.464 120.062 120.400 0.209 0.000 2.371 193 D HA -0.230 4.410 4.640 -0.000 0.000 0.221 193 D C 1.310 177.694 176.300 0.140 0.000 0.986 193 D CA 0.956 55.054 54.000 0.163 0.000 0.899 193 D CB -0.460 40.453 40.800 0.188 0.000 0.902 193 D HN 0.418 nan 8.370 nan 0.000 0.530 194 Y N 0.174 120.486 120.300 0.021 0.000 2.458 194 Y HA 0.167 4.717 4.550 -0.000 0.000 0.256 194 Y C 2.294 178.170 175.900 -0.040 0.000 1.159 194 Y CA -0.348 57.744 58.100 -0.013 0.000 1.261 194 Y CB 0.357 38.786 38.460 -0.051 0.000 1.119 194 Y HN -0.172 nan 8.280 nan 0.000 0.524 195 V N 0.216 120.182 119.914 0.086 0.000 2.252 195 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 195 V C 2.535 178.602 176.094 -0.046 0.000 1.056 195 V CA 1.888 64.191 62.300 0.004 0.000 1.022 195 V CB -0.333 31.481 31.823 -0.014 0.000 0.641 195 V HN 0.253 nan 8.190 nan 0.000 0.445 196 K N -0.627 119.744 120.400 -0.047 0.000 2.063 196 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 196 K C 2.188 178.697 176.600 -0.152 0.000 1.048 196 K CA 2.110 58.340 56.287 -0.094 0.000 0.928 196 K CB -0.536 31.925 32.500 -0.065 0.000 0.713 196 K HN 0.685 nan 8.250 nan 0.000 0.442 197 H N 0.953 119.915 119.070 -0.179 0.000 2.319 197 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 197 H C 1.933 177.123 175.328 -0.230 0.000 1.092 197 H CA 1.833 57.765 56.048 -0.193 0.000 1.302 197 H CB -0.012 29.625 29.762 -0.208 0.000 1.373 197 H HN 0.026 nan 8.280 nan 0.000 0.497 198 I N 0.786 121.214 120.570 -0.237 0.000 2.179 198 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 198 I C 2.320 178.277 176.117 -0.266 0.000 1.088 198 I CA 1.422 62.558 61.300 -0.272 0.000 1.357 198 I CB -1.292 36.605 38.000 -0.171 0.000 1.051 198 I HN 0.499 nan 8.210 nan 0.000 0.409 199 Q N 0.259 119.919 119.800 -0.233 0.000 2.084 199 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 199 Q C 2.260 178.079 176.000 -0.301 0.000 0.978 199 Q CA 1.308 56.982 55.803 -0.215 0.000 0.844 199 Q CB 0.016 28.653 28.738 -0.167 0.000 0.898 199 Q HN 0.399 nan 8.270 nan 0.000 0.426 200 K N -0.419 119.687 120.400 -0.490 0.000 2.076 200 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 200 K C 1.500 177.614 176.600 -0.811 0.000 1.051 200 K CA 1.361 57.180 56.287 -0.780 0.000 0.949 200 K CB 0.125 31.846 32.500 -1.298 0.000 0.726 200 K HN 0.382 nan 8.250 nan 0.000 0.443 201 Y N -0.656 119.414 120.300 -0.383 0.000 2.432 201 Y HA 0.363 4.913 4.550 -0.000 0.000 0.252 201 Y C 0.661 176.378 175.900 -0.306 0.000 1.097 201 Y CA -0.600 57.247 58.100 -0.421 0.000 1.250 201 Y CB 0.587 38.639 38.460 -0.679 0.000 1.245 201 Y HN -0.169 nan 8.280 nan 0.000 0.522 202 A N 1.055 123.801 122.820 -0.122 0.000 2.401 202 A HA 0.194 4.514 4.320 -0.000 0.000 0.259 202 A C 0.576 178.207 177.584 0.079 0.000 1.103 202 A CA -0.260 51.837 52.037 0.100 0.000 0.789 202 A CB 0.277 19.300 19.000 0.039 0.000 1.035 202 A HN 0.336 nan 8.150 nan 0.000 0.491 203 N N 0.436 119.229 118.700 0.154 0.000 2.402 203 N HA 0.219 4.959 4.740 -0.000 0.000 0.174 203 N C 0.219 175.761 175.510 0.052 0.000 1.027 203 N CA 1.309 54.413 53.050 0.090 0.000 0.891 203 N CB 0.192 38.747 38.487 0.113 0.000 1.016 203 N HN 0.838 nan 8.380 nan 0.000 0.439 204 A N -0.667 122.202 122.820 0.083 0.000 2.549 204 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 204 A C -0.931 176.710 177.584 0.095 0.000 1.061 204 A CA -0.447 51.616 52.037 0.044 0.000 0.690 204 A CB 1.848 20.878 19.000 0.049 0.000 1.287 204 A HN -0.054 nan 8.150 nan 0.000 0.402 205 S N 0.543 116.266 115.700 0.038 0.000 2.552 205 S HA 0.844 5.314 4.470 -0.000 0.000 0.272 205 S C -0.932 173.691 174.600 0.040 0.000 1.150 205 S CA 0.078 58.334 58.200 0.093 0.000 0.849 205 S CB 1.078 64.311 63.200 0.055 0.000 1.113 205 S HN 1.982 nan 8.310 nan 0.000 0.458 206 M N 1.430 121.077 119.600 0.079 0.000 3.012 206 M HA 0.582 5.062 4.480 -0.000 0.000 0.272 206 M C -2.256 174.086 176.300 0.070 0.000 1.187 206 M CA -0.879 54.455 55.300 0.057 0.000 0.813 206 M CB 1.306 33.939 32.600 0.054 0.000 1.626 206 M HN 0.556 nan 8.290 nan 0.000 0.507 207 D N 1.072 121.508 120.400 0.061 0.000 2.326 207 D HA 0.627 5.267 4.640 -0.000 0.000 0.248 207 D C -0.889 175.422 176.300 0.019 0.000 1.001 207 D CA -0.418 53.614 54.000 0.054 0.000 0.961 207 D CB 1.715 42.572 40.800 0.094 0.000 1.183 207 D HN 0.735 nan 8.370 nan 0.000 0.502 208 I N 1.282 121.832 120.570 -0.034 0.000 2.306 208 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 208 I C 0.853 176.829 176.117 -0.236 0.000 1.036 208 I CA -0.294 60.954 61.300 -0.086 0.000 1.221 208 I CB 1.250 39.199 38.000 -0.085 0.000 1.385 208 I HN 0.481 nan 8.210 nan 0.000 0.472 209 S N 1.560 117.133 115.700 -0.212 0.000 2.575 209 S HA 0.122 4.592 4.470 -0.000 0.000 0.230 209 S C 0.872 175.364 174.600 -0.181 0.000 1.062 209 S CA -0.204 57.752 58.200 -0.407 0.000 0.913 209 S CB 0.343 63.402 63.200 -0.235 0.000 0.837 209 S HN 0.524 nan 8.310 nan 0.000 0.487 210 D N 1.591 121.987 120.400 -0.007 0.000 2.388 210 D HA 0.412 5.052 4.640 -0.000 0.000 0.208 210 D C 0.910 177.260 176.300 0.084 0.000 1.035 210 D CA 1.164 55.231 54.000 0.112 0.000 0.875 210 D CB 1.009 41.959 40.800 0.249 0.000 0.984 210 D HN 0.600 nan 8.370 nan 0.000 0.508 211 G N 0.471 109.279 108.800 0.013 0.000 2.301 211 G HA2 0.012 3.972 3.960 -0.000 0.000 0.290 211 G HA3 0.012 3.972 3.960 -0.000 0.000 0.290 211 G C 0.038 174.897 174.900 -0.068 0.000 1.669 211 G CA -0.534 44.559 45.100 -0.012 0.000 0.945 211 G HN 0.033 nan 8.290 nan 0.000 0.710 212 L N 2.300 123.449 121.223 -0.123 0.000 1.971 212 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 212 L C 2.839 179.610 176.870 -0.166 0.000 1.072 212 L CA 3.128 57.880 54.840 -0.147 0.000 0.758 212 L CB -0.736 41.217 42.059 -0.177 0.000 0.889 212 L HN 0.692 nan 8.230 nan 0.000 0.433 213 V N 0.120 119.893 119.914 -0.234 0.000 2.343 213 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 213 V C 2.807 178.812 176.094 -0.149 0.000 1.051 213 V CA 1.701 63.880 62.300 -0.202 0.000 1.036 213 V CB -1.513 30.159 31.823 -0.252 0.000 0.654 213 V HN 0.649 nan 8.190 nan 0.000 0.451 214 A N -0.227 122.524 122.820 -0.114 0.000 1.902 214 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 214 A C 2.007 179.404 177.584 -0.312 0.000 1.181 214 A CA 1.962 53.894 52.037 -0.174 0.000 0.623 214 A CB -0.524 18.442 19.000 -0.056 0.000 0.818 214 A HN 0.541 nan 8.150 nan 0.000 0.443 215 D N -0.146 120.166 120.400 -0.146 0.000 2.194 215 D HA 0.062 4.702 4.640 -0.000 0.000 0.204 215 D C 2.174 178.430 176.300 -0.075 0.000 0.964 215 D CA 1.215 55.183 54.000 -0.052 0.000 0.846 215 D CB -0.319 40.498 40.800 0.028 0.000 0.962 215 D HN 0.409 nan 8.370 nan 0.000 0.490 216 A N 1.136 123.893 122.820 -0.106 0.000 1.972 216 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 216 A C 2.004 179.530 177.584 -0.097 0.000 1.169 216 A CA 1.626 53.610 52.037 -0.087 0.000 0.635 216 A CB -0.651 18.289 19.000 -0.100 0.000 0.810 216 A HN 0.181 nan 8.150 nan 0.000 0.446 217 N N -0.537 118.057 118.700 -0.176 0.000 2.166 217 N HA -0.165 4.574 4.740 -0.000 0.000 0.186 217 N C 1.473 176.885 175.510 -0.164 0.000 1.019 217 N CA 1.988 54.921 53.050 -0.194 0.000 0.856 217 N CB -0.498 37.820 38.487 -0.283 0.000 0.993 217 N HN 0.744 nan 8.380 nan 0.000 0.426 218 H N -1.112 117.884 119.070 -0.125 0.000 2.357 218 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 218 H C 1.787 177.077 175.328 -0.065 0.000 1.082 218 H CA 1.177 57.147 56.048 -0.129 0.000 1.342 218 H CB -0.006 29.659 29.762 -0.161 0.000 1.389 218 H HN 0.146 nan 8.280 nan 0.000 0.511 219 L N 0.863 122.129 121.223 0.072 0.000 2.017 219 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 219 L C 2.440 179.325 176.870 0.025 0.000 1.073 219 L CA 1.775 56.640 54.840 0.041 0.000 0.745 219 L CB -0.855 41.217 42.059 0.021 0.000 0.894 219 L HN 0.239 nan 8.230 nan 0.000 0.432 220 A N -1.098 121.726 122.820 0.007 0.000 1.883 220 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 220 A C 2.197 179.793 177.584 0.019 0.000 1.186 220 A CA 1.998 54.041 52.037 0.010 0.000 0.624 220 A CB -0.633 18.369 19.000 0.004 0.000 0.822 220 A HN 0.682 nan 8.150 nan 0.000 0.444 221 Q N -1.375 118.436 119.800 0.018 0.000 2.079 221 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 221 Q C 2.368 178.389 176.000 0.036 0.000 0.974 221 Q CA 1.525 57.343 55.803 0.026 0.000 0.840 221 Q CB -0.144 28.608 28.738 0.024 0.000 0.898 221 Q HN 0.669 nan 8.270 nan 0.000 0.430 222 R N 0.014 120.540 120.500 0.043 0.000 2.115 222 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 222 R C 1.910 178.236 176.300 0.043 0.000 1.100 222 R CA 1.181 57.308 56.100 0.046 0.000 0.980 222 R CB 0.139 30.470 30.300 0.052 0.000 0.875 222 R HN -0.003 nan 8.270 nan 0.000 0.445 223 S N -0.922 114.801 115.700 0.038 0.000 2.528 223 S HA 0.147 4.617 4.470 -0.000 0.000 0.219 223 S C 0.680 175.299 174.600 0.031 0.000 0.985 223 S CA 0.607 58.828 58.200 0.035 0.000 0.914 223 S CB 0.914 64.132 63.200 0.031 0.000 0.776 223 S HN 0.662 nan 8.310 nan 0.000 0.526 224 G N 1.830 110.648 108.800 0.030 0.000 2.272 224 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.280 224 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.280 224 G C 0.035 174.950 174.900 0.024 0.000 1.067 224 G CA 0.399 45.515 45.100 0.028 0.000 0.902 224 G HN 0.977 nan 8.290 nan 0.000 0.500 225 V N -4.229 115.699 119.914 0.023 0.000 3.156 225 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 225 V C -0.066 176.044 176.094 0.026 0.000 1.234 225 V CA -1.163 61.148 62.300 0.018 0.000 1.065 225 V CB 2.078 33.908 31.823 0.011 0.000 1.088 225 V HN 0.490 nan 8.190 nan 0.000 0.451 226 K N 0.701 121.112 120.400 0.019 0.000 2.221 226 K HA 0.718 5.038 4.320 -0.000 0.000 0.258 226 K C -1.446 175.167 176.600 0.022 0.000 0.944 226 K CA -0.781 55.533 56.287 0.044 0.000 0.823 226 K CB 1.663 34.169 32.500 0.009 0.000 1.113 226 K HN 0.779 nan 8.250 nan 0.000 0.431 227 I N 3.803 124.409 120.570 0.060 0.000 2.362 227 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 227 I C -0.499 175.651 176.117 0.054 0.000 0.994 227 I CA -0.576 60.735 61.300 0.018 0.000 1.158 227 I CB 1.762 39.757 38.000 -0.010 0.000 1.315 227 I HN 0.567 nan 8.210 nan 0.000 0.451 228 E N 7.315 127.509 120.200 -0.010 0.000 2.113 228 E HA 0.521 4.870 4.350 -0.000 0.000 0.273 228 E C -0.856 175.721 176.600 -0.039 0.000 0.924 228 E CA -0.434 55.964 56.400 -0.003 0.000 0.764 228 E CB 2.023 31.680 29.700 -0.072 0.000 1.104 228 E HN 0.456 nan 8.360 nan 0.000 0.406 229 I N 3.559 124.118 120.570 -0.019 0.000 2.525 229 I HA 0.324 4.494 4.170 -0.000 0.000 0.301 229 I C -0.405 175.684 176.117 -0.046 0.000 0.992 229 I CA -0.879 60.383 61.300 -0.063 0.000 1.162 229 I CB 1.288 39.239 38.000 -0.081 0.000 1.332 229 I HN 0.311 nan 8.210 nan 0.000 0.458 230 L N 4.574 125.758 121.223 -0.064 0.000 2.294 230 L HA 0.256 4.595 4.340 -0.000 0.000 0.283 230 L C 1.297 178.140 176.870 -0.044 0.000 1.015 230 L CA -0.336 54.479 54.840 -0.043 0.000 0.831 230 L CB 1.828 43.861 42.059 -0.044 0.000 1.217 230 L HN 0.806 nan 8.230 nan 0.000 0.420 231 S N 0.772 116.454 115.700 -0.030 0.000 2.402 231 S HA -0.215 4.254 4.470 -0.000 0.000 0.233 231 S C 1.237 175.827 174.600 -0.016 0.000 1.030 231 S CA 1.287 59.471 58.200 -0.027 0.000 1.003 231 S CB -0.194 63.001 63.200 -0.008 0.000 0.813 231 S HN 0.719 nan 8.310 nan 0.000 0.477 232 E N 1.149 121.344 120.200 -0.009 0.000 2.338 232 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 232 E C 1.816 178.415 176.600 -0.003 0.000 1.007 232 E CA 0.790 57.189 56.400 -0.001 0.000 0.849 232 E CB -0.073 29.629 29.700 0.002 0.000 0.774 232 E HN 0.643 nan 8.360 nan 0.000 0.506 233 K N 0.164 120.553 120.400 -0.018 0.000 2.379 233 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 233 K C -0.100 176.485 176.600 -0.025 0.000 1.031 233 K CA -0.188 56.088 56.287 -0.019 0.000 1.037 233 K CB 0.335 32.808 32.500 -0.046 0.000 0.824 233 K HN -0.034 nan 8.250 nan 0.000 0.516 234 L N 3.630 124.834 121.223 -0.032 0.000 2.559 234 L HA 0.015 4.355 4.340 -0.000 0.000 0.274 234 L C -2.010 174.858 176.870 -0.004 0.000 1.205 234 L CA -1.324 53.496 54.840 -0.033 0.000 0.907 234 L CB -0.412 41.625 42.059 -0.037 0.000 1.153 234 L HN 0.012 nan 8.230 nan 0.000 0.490 235 P HA 0.208 nan 4.420 nan 0.000 0.282 235 P C -1.035 176.284 177.300 0.030 0.000 1.274 235 P CA -0.467 62.651 63.100 0.029 0.000 0.770 235 P CB 1.121 32.845 31.700 0.041 0.000 0.867 236 L N 3.079 124.322 121.223 0.034 0.000 2.329 236 L HA 0.368 4.708 4.340 -0.000 0.000 0.279 236 L C 0.986 177.878 176.870 0.037 0.000 1.014 236 L CA -0.456 54.405 54.840 0.034 0.000 0.814 236 L CB 1.510 43.586 42.059 0.028 0.000 1.257 236 L HN 0.425 nan 8.230 nan 0.000 0.424 237 S N 1.289 117.012 115.700 0.039 0.000 2.617 237 S HA 0.304 4.774 4.470 -0.000 0.000 0.269 237 S C 0.851 175.469 174.600 0.029 0.000 1.292 237 S CA -0.433 57.792 58.200 0.041 0.000 1.010 237 S CB 0.548 63.778 63.200 0.051 0.000 0.944 237 S HN 0.636 nan 8.310 nan 0.000 0.536 238 N N 0.947 119.661 118.700 0.024 0.000 2.166 238 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 238 N C 1.361 176.862 175.510 -0.015 0.000 1.019 238 N CA 1.469 54.518 53.050 -0.002 0.000 0.856 238 N CB -0.167 38.319 38.487 -0.001 0.000 0.993 238 N HN 0.694 nan 8.380 nan 0.000 0.426 239 E N 0.832 121.059 120.200 0.044 0.000 2.077 239 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 239 E C 1.833 178.520 176.600 0.145 0.000 0.989 239 E CA 0.531 57.006 56.400 0.125 0.000 0.800 239 E CB -0.201 29.623 29.700 0.207 0.000 0.746 239 E HN 0.233 nan 8.360 nan 0.000 0.452 240 L N 1.111 122.388 121.223 0.090 0.000 2.083 240 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 240 L C 1.610 178.515 176.870 0.058 0.000 1.083 240 L CA 1.842 56.723 54.840 0.069 0.000 0.752 240 L CB -0.112 41.959 42.059 0.020 0.000 0.899 240 L HN -0.058 nan 8.230 nan 0.000 0.433 241 K N -1.082 119.322 120.400 0.007 0.000 2.097 241 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 241 K C 2.056 178.611 176.600 -0.075 0.000 1.050 241 K CA 1.804 58.076 56.287 -0.026 0.000 0.938 241 K CB -0.235 32.245 32.500 -0.034 0.000 0.718 241 K HN 0.366 nan 8.250 nan 0.000 0.442 242 M N -0.442 119.055 119.600 -0.173 0.000 2.117 242 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 242 M C 2.169 178.308 176.300 -0.268 0.000 1.065 242 M CA 1.571 56.611 55.300 -0.434 0.000 1.114 242 M CB -0.374 31.621 32.600 -1.008 0.000 1.361 242 M HN 0.160 nan 8.290 nan 0.000 0.408 243 Y N 0.313 120.594 120.300 -0.031 0.000 2.145 243 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 243 Y C 2.422 178.445 175.900 0.205 0.000 1.145 243 Y CA 1.650 59.959 58.100 0.349 0.000 1.148 243 Y CB -0.432 38.214 38.460 0.309 0.000 0.981 243 Y HN 0.205 nan 8.280 nan 0.000 0.507 244 C N 0.804 120.168 119.300 0.105 0.000 2.432 244 C HA -0.119 4.341 4.460 -0.000 0.000 0.280 244 C C 2.487 177.441 174.990 -0.059 0.000 1.353 244 C CA 1.226 60.229 59.018 -0.025 0.000 1.766 244 C CB -1.024 26.696 27.740 -0.034 0.000 1.924 244 C HN 0.622 nan 8.230 nan 0.000 0.509 245 E N 0.818 120.974 120.200 -0.074 0.000 2.072 245 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 245 E C 2.208 178.727 176.600 -0.134 0.000 0.982 245 E CA 0.911 57.254 56.400 -0.094 0.000 0.803 245 E CB -0.153 29.480 29.700 -0.112 0.000 0.755 245 E HN 0.601 nan 8.360 nan 0.000 0.453 246 K N 0.281 120.572 120.400 -0.181 0.000 2.057 246 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 246 K C 0.994 177.284 176.600 -0.517 0.000 1.050 246 K CA 1.189 57.277 56.287 -0.331 0.000 0.935 246 K CB 0.052 32.355 32.500 -0.329 0.000 0.715 246 K HN 0.127 nan 8.250 nan 0.000 0.439 247 Y N 0.060 120.206 120.300 -0.256 0.000 2.524 247 Y HA 0.279 4.829 4.550 -0.000 0.000 0.266 247 Y C 0.658 176.477 175.900 -0.135 0.000 1.180 247 Y CA 0.045 58.003 58.100 -0.236 0.000 1.244 247 Y CB 0.880 39.081 38.460 -0.432 0.000 1.125 247 Y HN 0.255 nan 8.280 nan 0.000 0.524 248 G N 1.499 110.284 108.800 -0.025 0.000 2.359 248 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.298 248 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.298 248 G C -0.192 174.741 174.900 0.055 0.000 1.030 248 G CA -0.011 45.094 45.100 0.008 0.000 1.149 248 G HN 0.109 nan 8.290 nan 0.000 0.512 249 K N -0.696 119.737 120.400 0.055 0.000 2.395 249 K HA 0.472 4.792 4.320 -0.000 0.000 0.245 249 K C -0.332 176.329 176.600 0.101 0.000 1.017 249 K CA -1.384 54.978 56.287 0.126 0.000 0.852 249 K CB 1.422 34.039 32.500 0.196 0.000 1.311 249 K HN 0.229 nan 8.250 nan 0.000 0.452 250 N N 2.352 121.160 118.700 0.179 0.000 2.426 250 N HA 0.185 4.925 4.740 -0.000 0.000 0.257 250 N C -1.684 173.943 175.510 0.194 0.000 1.002 250 N CA -1.893 51.250 53.050 0.155 0.000 0.942 250 N CB 1.069 39.653 38.487 0.162 0.000 1.112 250 N HN 0.132 nan 8.380 nan 0.000 0.499 251 P HA -0.164 nan 4.420 nan 0.000 0.218 251 P C 1.311 178.711 177.300 0.167 0.000 1.148 251 P CA 1.204 64.351 63.100 0.078 0.000 0.822 251 P CB 0.397 32.114 31.700 0.028 0.000 0.784 252 I N -0.014 120.639 120.570 0.138 0.000 2.361 252 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 252 I C 2.561 178.774 176.117 0.161 0.000 1.133 252 I CA 1.278 62.645 61.300 0.112 0.000 1.413 252 I CB -0.598 37.450 38.000 0.081 0.000 1.073 252 I HN -0.047 nan 8.210 nan 0.000 0.424 253 E N 0.364 120.728 120.200 0.274 0.000 2.072 253 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 253 E C 2.142 178.940 176.600 0.329 0.000 0.985 253 E CA 1.494 58.109 56.400 0.357 0.000 0.801 253 E CB -0.220 29.683 29.700 0.339 0.000 0.750 253 E HN 0.525 nan 8.360 nan 0.000 0.452 254 Y N 0.659 121.042 120.300 0.138 0.000 2.263 254 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 254 Y C 2.408 178.330 175.900 0.035 0.000 1.130 254 Y CA 0.861 59.020 58.100 0.099 0.000 1.179 254 Y CB -0.721 37.787 38.460 0.079 0.000 0.998 254 Y HN 0.016 nan 8.280 nan 0.000 0.532 255 A N -0.295 122.623 122.820 0.163 0.000 1.930 255 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 255 A C 2.188 179.716 177.584 -0.094 0.000 1.175 255 A CA 1.411 53.467 52.037 0.032 0.000 0.627 255 A CB -0.910 18.100 19.000 0.018 0.000 0.815 255 A HN 0.464 nan 8.150 nan 0.000 0.443 256 L N -2.756 118.346 121.223 -0.201 0.000 2.162 256 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 256 L C 1.537 177.933 176.870 -0.790 0.000 1.086 256 L CA 0.897 55.387 54.840 -0.583 0.000 0.778 256 L CB -0.122 41.393 42.059 -0.907 0.000 0.928 256 L HN 0.449 nan 8.230 nan 0.000 0.446 257 F N -0.907 119.025 119.950 -0.030 0.000 2.706 257 F HA 0.318 4.845 4.527 -0.000 0.000 0.313 257 F C 1.427 177.192 175.800 -0.058 0.000 1.096 257 F CA -0.606 57.364 58.000 -0.050 0.000 1.219 257 F CB -0.047 38.913 39.000 -0.067 0.000 1.051 257 F HN -0.138 nan 8.300 nan 0.000 0.568 258 G N 0.770 109.603 108.800 0.054 0.000 2.442 258 G HA2 0.451 4.411 3.960 -0.000 0.000 0.249 258 G HA3 0.451 4.411 3.960 -0.000 0.000 0.249 258 G C 0.169 175.077 174.900 0.015 0.000 1.263 258 G CA 0.082 45.195 45.100 0.021 0.000 0.846 258 G HN 0.285 nan 8.290 nan 0.000 0.555 259 G N -0.411 108.398 108.800 0.015 0.000 2.667 259 G HA2 0.544 4.504 3.960 -0.000 0.000 0.310 259 G HA3 0.544 4.504 3.960 -0.000 0.000 0.310 259 G C 0.077 174.925 174.900 -0.087 0.000 1.259 259 G CA -0.457 44.620 45.100 -0.038 0.000 1.019 259 G HN 0.723 nan 8.290 nan 0.000 0.496 260 E N -1.025 119.024 120.200 -0.250 0.000 2.722 260 E HA -0.170 4.180 4.350 -0.000 0.000 0.265 260 E C 0.162 176.659 176.600 -0.172 0.000 1.081 260 E CA 0.643 56.848 56.400 -0.325 0.000 0.781 260 E CB -0.382 29.319 29.700 0.001 0.000 1.372 260 E HN 0.491 nan 8.360 nan 0.000 0.423 261 D N -0.914 119.359 120.400 -0.211 0.000 2.271 261 D HA -0.027 4.613 4.640 -0.000 0.000 0.206 261 D C 0.198 176.535 176.300 0.061 0.000 0.967 261 D CA 0.598 54.585 54.000 -0.021 0.000 0.867 261 D CB 0.071 40.857 40.800 -0.022 0.000 0.960 261 D HN 0.374 nan 8.370 nan 0.000 0.509 262 Y N 0.669 120.975 120.300 0.009 0.000 3.168 262 Y HA -0.250 4.300 4.550 -0.000 0.000 0.207 262 Y C 0.662 176.559 175.900 -0.005 0.000 1.280 262 Y CA 0.199 58.301 58.100 0.002 0.000 1.235 262 Y CB -1.744 36.716 38.460 0.001 0.000 1.370 262 Y HN 0.008 nan 8.280 nan 0.000 0.537 263 Q N 0.176 119.995 119.800 0.031 0.000 2.194 263 Q HA 0.690 5.030 4.340 -0.000 0.000 0.245 263 Q C 0.349 176.341 176.000 -0.014 0.000 0.993 263 Q CA -0.825 54.976 55.803 -0.003 0.000 0.930 263 Q CB 1.494 30.220 28.738 -0.019 0.000 1.238 263 Q HN 0.410 nan 8.270 nan 0.000 0.486 264 L N 0.963 122.162 121.223 -0.040 0.000 2.344 264 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 264 L C -0.524 176.412 176.870 0.110 0.000 1.035 264 L CA -1.019 53.858 54.840 0.061 0.000 0.807 264 L CB 0.998 43.105 42.059 0.079 0.000 1.237 264 L HN 0.313 nan 8.230 nan 0.000 0.442 265 L N 3.384 124.694 121.223 0.144 0.000 2.404 265 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 265 L C -1.031 175.929 176.870 0.151 0.000 0.980 265 L CA -0.101 54.749 54.840 0.017 0.000 0.836 265 L CB 1.152 43.198 42.059 -0.022 0.000 1.238 265 L HN 0.440 nan 8.230 nan 0.000 0.408 266 F N 1.151 121.122 119.950 0.036 0.000 2.685 266 F HA 0.944 5.471 4.527 -0.000 0.000 0.315 266 F C -0.524 175.316 175.800 0.066 0.000 1.126 266 F CA -0.414 57.621 58.000 0.059 0.000 0.950 266 F CB 1.694 40.759 39.000 0.107 0.000 1.360 266 F HN 0.484 nan 8.300 nan 0.000 0.469 267 T N -0.866 113.834 114.554 0.244 0.000 2.906 267 T HA 0.852 5.202 4.350 -0.000 0.000 0.295 267 T C -1.463 173.378 174.700 0.236 0.000 1.061 267 T CA -0.423 61.747 62.100 0.115 0.000 1.000 267 T CB 1.963 70.863 68.868 0.054 0.000 1.103 267 T HN 1.673 nan 8.240 nan 0.000 0.486 268 H N -1.753 117.499 119.070 0.304 0.000 2.919 268 H HA 0.528 5.084 4.556 -0.000 0.000 0.270 268 H C -3.595 171.887 175.328 0.255 0.000 1.412 268 H CA -1.542 54.647 56.048 0.234 0.000 1.261 268 H CB -0.541 29.346 29.762 0.207 0.000 1.850 268 H HN 0.523 nan 8.280 nan 0.000 0.478 269 P HA -0.001 nan 4.420 nan 0.000 0.265 269 P C 0.665 178.239 177.300 0.457 0.000 1.187 269 P CA 0.093 63.376 63.100 0.305 0.000 0.766 269 P CB 0.758 32.567 31.700 0.181 0.000 0.820 270 K N 3.731 124.354 120.400 0.370 0.000 2.160 270 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 270 K C 1.592 178.461 176.600 0.448 0.000 1.047 270 K CA 1.810 58.395 56.287 0.497 0.000 0.930 270 K CB -0.038 32.665 32.500 0.338 0.000 0.720 270 K HN 0.560 nan 8.250 nan 0.000 0.450 271 E N 0.037 120.387 120.200 0.250 0.000 2.333 271 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 271 E C 1.164 177.794 176.600 0.051 0.000 1.007 271 E CA 0.680 57.157 56.400 0.128 0.000 0.845 271 E CB -0.021 29.707 29.700 0.048 0.000 0.766 271 E HN 0.204 nan 8.360 nan 0.000 0.507 272 R N 0.209 120.734 120.500 0.042 0.000 2.310 272 R HA 0.016 4.356 4.340 -0.000 0.000 0.202 272 R C 0.244 176.538 176.300 -0.010 0.000 0.933 272 R CA -0.146 55.803 56.100 -0.253 0.000 1.054 272 R CB -0.312 29.607 30.300 -0.635 0.000 0.985 272 R HN 0.291 nan 8.270 nan 0.000 0.489 273 W N 3.549 124.847 121.300 -0.003 0.000 2.385 273 W HA -0.062 4.598 4.660 -0.000 0.000 0.336 273 W C 0.030 176.469 176.519 -0.133 0.000 1.351 273 W CA -0.163 57.157 57.345 -0.041 0.000 1.295 273 W CB -0.148 29.365 29.460 0.088 0.000 1.239 273 W HN -0.053 nan 8.180 nan 0.000 0.565 274 N N 8.139 126.982 118.700 0.238 0.000 2.419 274 N HA 0.170 4.909 4.740 -0.000 0.000 0.264 274 N C -1.459 174.054 175.510 0.004 0.000 1.031 274 N CA -1.656 51.385 53.050 -0.015 0.000 0.951 274 N CB 1.659 40.045 38.487 -0.169 0.000 1.101 274 N HN 0.217 nan 8.380 nan 0.000 0.488 275 P HA 0.026 nan 4.420 nan 0.000 0.241 275 P C 0.502 177.744 177.300 -0.097 0.000 1.191 275 P CA 0.744 63.675 63.100 -0.282 0.000 0.771 275 P CB -0.035 31.397 31.700 -0.447 0.000 0.929 276 F N -0.907 119.052 119.950 0.015 0.000 2.721 276 F HA 0.248 4.775 4.527 -0.000 0.000 0.301 276 F C 1.294 177.083 175.800 -0.018 0.000 1.096 276 F CA -0.515 57.484 58.000 -0.002 0.000 1.308 276 F CB 0.383 39.373 39.000 -0.017 0.000 1.086 276 F HN -0.262 nan 8.300 nan 0.000 0.587 277 L N 0.919 122.201 121.223 0.098 0.000 2.334 277 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 277 L C -0.097 176.864 176.870 0.152 0.000 1.013 277 L CA -0.982 53.851 54.840 -0.013 0.000 0.816 277 L CB 1.164 42.968 42.059 -0.425 0.000 1.278 277 L HN -0.008 nan 8.230 nan 0.000 0.431 278 D N 2.612 123.155 120.400 0.239 0.000 2.885 278 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 278 D C -0.096 176.409 176.300 0.343 0.000 1.129 278 D CA -0.239 53.931 54.000 0.282 0.000 0.991 278 D CB -0.143 40.803 40.800 0.244 0.000 1.137 278 D HN 0.386 nan 8.370 nan 0.000 0.459 279 M N -1.557 118.248 119.600 0.342 0.000 2.367 279 M HA 0.596 5.076 4.480 -0.000 0.000 0.339 279 M C -0.936 175.452 176.300 0.147 0.000 1.177 279 M CA -0.415 55.045 55.300 0.266 0.000 1.068 279 M CB 1.975 34.705 32.600 0.216 0.000 1.602 279 M HN -0.263 nan 8.290 nan 0.000 0.457 280 T N 1.225 115.797 114.554 0.029 0.000 2.848 280 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 280 T C -0.995 173.524 174.700 -0.303 0.000 0.995 280 T CA -0.637 61.433 62.100 -0.049 0.000 0.970 280 T CB 1.797 70.684 68.868 0.032 0.000 0.976 280 T HN 0.783 nan 8.240 nan 0.000 0.441 281 E N 2.901 122.752 120.200 -0.581 0.000 2.257 281 E HA 0.240 4.590 4.350 -0.000 0.000 0.278 281 E C 0.559 176.891 176.600 -0.447 0.000 1.049 281 E CA -0.220 55.649 56.400 -0.885 0.000 0.876 281 E CB 0.374 29.598 29.700 -0.793 0.000 1.035 281 E HN 0.740 nan 8.360 nan 0.000 0.419 282 I N 1.109 121.402 120.570 -0.461 0.000 4.227 282 I HA 0.519 4.689 4.170 -0.000 0.000 0.334 282 I C 0.543 176.513 176.117 -0.244 0.000 1.341 282 I CA -0.324 60.813 61.300 -0.271 0.000 1.123 282 I CB 0.949 38.815 38.000 -0.223 0.000 1.097 282 I HN 0.494 nan 8.210 nan 0.000 0.399 283 G N 1.871 110.481 108.800 -0.317 0.000 2.428 283 G HA2 0.575 4.535 3.960 -0.000 0.000 0.305 283 G HA3 0.575 4.535 3.960 -0.000 0.000 0.305 283 G C -1.646 173.100 174.900 -0.255 0.000 1.260 283 G CA -0.824 44.138 45.100 -0.231 0.000 0.853 283 G HN 0.431 nan 8.290 nan 0.000 0.480 284 R N -1.614 118.781 120.500 -0.175 0.000 2.764 284 R HA 0.777 5.117 4.340 -0.000 0.000 0.270 284 R C -1.721 174.517 176.300 -0.104 0.000 1.014 284 R CA -0.864 55.148 56.100 -0.147 0.000 0.904 284 R CB 1.799 32.032 30.300 -0.112 0.000 1.236 284 R HN 0.474 nan 8.270 nan 0.000 0.466 285 V N 1.538 121.406 119.914 -0.078 0.000 2.427 285 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 285 V C -0.160 175.910 176.094 -0.041 0.000 1.034 285 V CA -0.315 61.956 62.300 -0.049 0.000 0.893 285 V CB 1.061 32.868 31.823 -0.027 0.000 0.982 285 V HN 0.940 nan 8.190 nan 0.000 0.452 286 E N 3.006 123.181 120.200 -0.042 0.000 2.446 286 E HA 0.534 4.884 4.350 -0.000 0.000 0.276 286 E C -0.907 175.672 176.600 -0.034 0.000 0.969 286 E CA -1.116 55.257 56.400 -0.044 0.000 0.800 286 E CB 1.777 31.435 29.700 -0.070 0.000 1.341 286 E HN 0.727 nan 8.360 nan 0.000 0.460 287 E N 0.636 120.818 120.200 -0.031 0.000 2.415 287 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 287 E C 0.491 177.076 176.600 -0.025 0.000 1.038 287 E CA 0.077 56.465 56.400 -0.019 0.000 0.921 287 E CB 0.676 30.367 29.700 -0.016 0.000 0.950 287 E HN 0.946 nan 8.360 nan 0.000 0.438 288 G N 1.878 110.675 108.800 -0.005 0.000 2.265 288 G HA2 0.009 3.969 3.960 -0.000 0.000 0.246 288 G HA3 0.009 3.969 3.960 -0.000 0.000 0.246 288 G C -1.290 173.630 174.900 0.033 0.000 1.299 288 G CA -0.255 44.849 45.100 0.006 0.000 1.117 288 G HN 0.953 nan 8.290 nan 0.000 0.485 289 E N -1.060 119.182 120.200 0.070 0.000 2.433 289 E HA 0.665 5.015 4.350 -0.000 0.000 0.278 289 E C 0.183 176.892 176.600 0.181 0.000 0.976 289 E CA -0.434 56.020 56.400 0.091 0.000 0.793 289 E CB 1.931 31.671 29.700 0.066 0.000 1.311 289 E HN 2.628 nan 8.360 nan 0.000 0.460 290 G N -0.606 108.271 108.800 0.128 0.000 2.707 290 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 290 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 290 G C -1.095 173.901 174.900 0.160 0.000 1.315 290 G CA -0.461 44.706 45.100 0.112 0.000 0.832 290 G HN 0.709 nan 8.290 nan 0.000 0.573 291 V N 0.922 120.831 119.914 -0.008 0.000 2.409 291 V HA 0.732 4.851 4.120 -0.000 0.000 0.291 291 V C -0.434 175.612 176.094 -0.079 0.000 1.020 291 V CA -0.562 61.757 62.300 0.032 0.000 0.848 291 V CB 1.275 33.061 31.823 -0.062 0.000 0.990 291 V HN 0.649 nan 8.190 nan 0.000 0.430 292 F N 3.316 123.235 119.950 -0.052 0.000 2.508 292 F HA 0.719 5.246 4.527 -0.000 0.000 0.325 292 F C 0.022 175.790 175.800 -0.053 0.000 1.090 292 F CA -1.046 56.929 58.000 -0.042 0.000 0.945 292 F CB 2.149 41.128 39.000 -0.036 0.000 1.156 292 F HN 0.146 nan 8.300 nan 0.000 0.463 293 V N 2.384 122.360 119.914 0.103 0.000 2.376 293 V HA 0.282 4.402 4.120 -0.000 0.000 0.287 293 V C -0.851 175.279 176.094 0.060 0.000 1.015 293 V CA -1.101 61.223 62.300 0.040 0.000 0.834 293 V CB 1.205 33.021 31.823 -0.013 0.000 1.001 293 V HN 0.817 nan 8.190 nan 0.000 0.428 294 D N 4.263 124.691 120.400 0.046 0.000 2.723 294 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 294 D C 1.348 177.688 176.300 0.067 0.000 1.138 294 D CA 1.643 55.667 54.000 0.040 0.000 0.676 294 D CB -1.121 39.697 40.800 0.030 0.000 1.069 294 D HN 1.414 nan 8.370 nan 0.000 0.430 295 G N -1.100 107.762 108.800 0.104 0.000 2.184 295 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 295 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 295 G C 0.219 175.280 174.900 0.268 0.000 0.975 295 G CA 0.712 45.894 45.100 0.136 0.000 0.642 295 G HN 0.342 nan 8.290 nan 0.000 0.536 296 K N 0.508 121.039 120.400 0.219 0.000 2.235 296 K HA 0.359 4.678 4.320 -0.000 0.000 0.266 296 K C 0.125 176.714 176.600 -0.019 0.000 0.980 296 K CA -0.850 55.520 56.287 0.138 0.000 0.849 296 K CB 1.766 34.301 32.500 0.059 0.000 1.098 296 K HN 0.291 nan 8.250 nan 0.000 0.445 297 K N 3.479 123.714 120.400 -0.275 0.000 2.166 297 K HA 0.085 4.405 4.320 -0.000 0.000 0.273 297 K C -0.408 175.989 176.600 -0.337 0.000 1.095 297 K CA -0.204 55.624 56.287 -0.764 0.000 0.985 297 K CB 0.020 31.986 32.500 -0.890 0.000 1.172 297 K HN 0.232 nan 8.250 nan 0.000 0.401 298 V N 4.883 124.661 119.914 -0.227 0.000 2.614 298 V HA -0.010 4.110 4.120 -0.000 0.000 0.291 298 V C 0.335 176.385 176.094 -0.074 0.000 1.049 298 V CA -0.488 61.766 62.300 -0.076 0.000 1.038 298 V CB 1.012 32.851 31.823 0.027 0.000 0.980 298 V HN 0.776 nan 8.190 nan 0.000 0.481 299 E N 5.383 125.565 120.200 -0.031 0.000 2.351 299 E HA 0.194 4.544 4.350 -0.000 0.000 0.266 299 E C -2.604 174.010 176.600 0.024 0.000 1.031 299 E CA -1.714 54.666 56.400 -0.034 0.000 0.911 299 E CB 0.051 29.724 29.700 -0.045 0.000 0.986 299 E HN 0.424 nan 8.360 nan 0.000 0.446 300 P HA -0.038 nan 4.420 nan 0.000 0.260 300 P C -0.496 176.825 177.300 0.035 0.000 1.207 300 P CA 0.279 63.382 63.100 0.004 0.000 0.780 300 P CB 0.625 32.273 31.700 -0.086 0.000 0.789 301 K N 2.371 122.852 120.400 0.135 0.000 3.590 301 K HA 0.515 4.834 4.320 -0.000 0.000 0.170 301 K C 0.694 177.356 176.600 0.103 0.000 1.138 301 K CA 0.009 56.344 56.287 0.081 0.000 1.560 301 K CB -0.619 31.892 32.500 0.018 0.000 2.149 301 K HN 0.577 nan 8.250 nan 0.000 0.487 302 G N 1.176 110.079 108.800 0.172 0.000 2.819 302 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.682 302 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.682 302 G C -0.889 174.101 174.900 0.150 0.000 1.481 302 G CA -0.285 44.914 45.100 0.166 0.000 0.904 302 G HN 0.473 nan 8.290 nan 0.000 0.563 303 W N 2.155 123.461 121.300 0.011 0.000 2.210 303 W HA 0.548 5.208 4.660 -0.000 0.000 0.330 303 W C -0.133 176.355 176.519 -0.051 0.000 1.334 303 W CA 0.193 57.507 57.345 -0.052 0.000 1.227 303 W CB 0.332 29.734 29.460 -0.097 0.000 1.178 303 W HN 0.562 nan 8.180 nan 0.000 0.560 304 K N 4.252 124.111 120.400 -0.901 0.000 2.443 304 K HA 0.137 4.457 4.320 -0.000 0.000 0.252 304 K C 0.288 176.230 176.600 -1.096 0.000 0.933 304 K CA -0.777 55.097 56.287 -0.688 0.000 0.792 304 K CB 2.095 34.371 32.500 -0.373 0.000 1.185 304 K HN 0.445 nan 8.250 nan 0.000 0.425 305 H N 1.036 119.710 119.070 -0.659 0.000 2.470 305 H HA 0.026 4.582 4.556 -0.000 0.000 0.289 305 H C -0.184 174.940 175.328 -0.339 0.000 1.033 305 H CA 1.641 57.416 56.048 -0.454 0.000 1.331 305 H CB 0.121 29.662 29.762 -0.369 0.000 1.414 305 H HN 0.512 nan 8.280 nan 0.000 0.545 306 F N 0.000 119.874 119.950 -0.126 0.000 2.286 306 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 306 F CA 0.000 57.931 58.000 -0.116 0.000 1.383 306 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574