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 2fv7_1_B DATA FIRST_RESID 15 DATA SEQUENCE VAAVVVVGSC MTDLVSLTSR LPKTGETIHG HKFFIGFGGK GANQCVQAAR DATA SEQUENCE LGAMTSMVCK VGKDSFGNDY IENLKQNDIS TEFTYQTKDA ATGTASIIVN DATA SEQUENCE NEGQNIIVIV AGANLLLNTE DLRAAANVIS RAKVMVCQLE ITPATSLEAL DATA SEQUENCE TMARRSGVKT LFNPAPAIAD LDPQFYTLSD VFCCNESEAE ILTGLTVGSA DATA SEQUENCE ADAGEAALVL LKRGCQVVII TLGAEGCVVL SQTEPEPKHI PTEKVKAVDT DATA SEQUENCE TGAGDSFVGA LAFYLAYYPN LSLEDMLNRS NFIAAVSVQA AGTQSSYPYK DATA SEQUENCE KDLPLTLF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.127 176.094 0.056 0.000 1.182 15 V CA 0.000 62.325 62.300 0.042 0.000 1.235 15 V CB 0.000 31.837 31.823 0.023 0.000 1.184 16 A N 2.878 125.737 122.820 0.065 0.000 2.444 16 A HA 0.702 5.023 4.320 0.001 0.000 0.273 16 A C 1.306 178.922 177.584 0.053 0.000 1.136 16 A CA 0.562 52.646 52.037 0.078 0.000 0.799 16 A CB 0.883 19.936 19.000 0.088 0.000 1.081 16 A HN 1.784 nan 8.150 nan 0.000 0.509 17 A N 3.031 125.888 122.820 0.062 0.000 1.970 17 A HA 0.320 4.640 4.320 0.001 0.000 0.216 17 A C 0.750 178.344 177.584 0.016 0.000 1.170 17 A CA 1.193 53.212 52.037 -0.030 0.000 0.645 17 A CB -0.017 18.875 19.000 -0.180 0.000 0.816 17 A HN 0.884 nan 8.150 nan 0.000 0.447 18 V N 0.854 120.827 119.914 0.098 0.000 2.378 18 V HA 0.426 4.547 4.120 0.001 0.000 0.288 18 V C -0.839 175.308 176.094 0.089 0.000 1.016 18 V CA -0.611 61.750 62.300 0.101 0.000 0.840 18 V CB 1.435 33.349 31.823 0.152 0.000 0.994 18 V HN 0.047 nan 8.190 nan 0.000 0.431 19 V N 5.790 125.746 119.914 0.069 0.000 2.384 19 V HA 0.454 4.574 4.120 0.001 0.000 0.287 19 V C -0.137 175.998 176.094 0.069 0.000 1.020 19 V CA -0.536 61.804 62.300 0.068 0.000 0.850 19 V CB 2.002 33.853 31.823 0.046 0.000 0.987 19 V HN 0.632 nan 8.190 nan 0.000 0.436 20 V N 5.974 125.933 119.914 0.076 0.000 2.370 20 V HA 0.424 4.545 4.120 0.001 0.000 0.283 20 V C -0.109 176.030 176.094 0.075 0.000 1.023 20 V CA -0.576 61.769 62.300 0.075 0.000 0.857 20 V CB 1.801 33.669 31.823 0.075 0.000 0.985 20 V HN 0.584 nan 8.190 nan 0.000 0.443 21 V N 5.035 124.993 119.914 0.074 0.000 2.334 21 V HA 0.938 5.058 4.120 0.001 0.000 0.281 21 V C 0.646 176.787 176.094 0.077 0.000 1.016 21 V CA 0.618 62.962 62.300 0.074 0.000 0.832 21 V CB 0.612 32.472 31.823 0.062 0.000 0.999 21 V HN 1.139 nan 8.190 nan 0.000 0.439 22 G N 3.635 112.476 108.800 0.068 0.000 2.393 22 G HA2 0.452 4.413 3.960 0.001 0.000 0.264 22 G HA3 0.452 4.413 3.960 0.001 0.000 0.264 22 G C -0.678 174.240 174.900 0.029 0.000 1.221 22 G CA 0.089 45.221 45.100 0.054 0.000 0.912 22 G HN 0.782 nan 8.290 nan 0.000 0.483 23 S N -1.617 114.089 115.700 0.010 0.000 2.578 23 S HA 0.666 5.137 4.470 0.001 0.000 0.283 23 S C -0.524 174.019 174.600 -0.095 0.000 1.195 23 S CA -0.596 57.588 58.200 -0.027 0.000 1.050 23 S CB 1.440 64.632 63.200 -0.013 0.000 1.012 23 S HN 1.009 nan 8.310 nan 0.000 0.511 24 C N 3.733 122.913 119.300 -0.200 0.000 2.369 24 C HA 0.693 5.153 4.460 0.001 0.000 0.322 24 C C -0.220 174.588 174.990 -0.303 0.000 1.258 24 C CA -0.660 58.056 59.018 -0.503 0.000 1.487 24 C CB -0.011 27.203 27.740 -0.876 0.000 2.165 24 C HN 0.891 nan 8.230 nan 0.000 0.483 25 M N 2.307 121.823 119.600 -0.139 0.000 2.386 25 M HA 0.319 4.800 4.480 0.001 0.000 0.293 25 M C -0.562 175.828 176.300 0.150 0.000 1.120 25 M CA -0.107 55.206 55.300 0.022 0.000 0.909 25 M CB 2.294 34.907 32.600 0.022 0.000 1.661 25 M HN 0.530 nan 8.290 nan 0.000 0.452 26 T N 1.524 116.108 114.554 0.050 0.000 2.749 26 T HA 0.227 4.577 4.350 0.001 0.000 0.295 26 T C -0.572 174.017 174.700 -0.185 0.000 0.936 26 T CA -0.482 61.543 62.100 -0.125 0.000 1.060 26 T CB 0.169 68.722 68.868 -0.525 0.000 0.904 26 T HN 0.394 nan 8.240 nan 0.000 0.500 27 D N 3.184 123.467 120.400 -0.196 0.000 2.277 27 D HA 0.295 4.935 4.640 0.001 0.000 0.249 27 D C -0.162 175.946 176.300 -0.320 0.000 1.134 27 D CA -0.222 53.655 54.000 -0.205 0.000 0.863 27 D CB 0.977 41.676 40.800 -0.168 0.000 1.143 27 D HN 0.401 nan 8.370 nan 0.000 0.458 28 L N 2.493 123.551 121.223 -0.275 0.000 2.337 28 L HA 0.351 4.691 4.340 0.001 0.000 0.269 28 L C -0.653 175.963 176.870 -0.424 0.000 1.018 28 L CA -0.864 53.800 54.840 -0.293 0.000 0.876 28 L CB 1.236 43.323 42.059 0.046 0.000 1.236 28 L HN -0.024 nan 8.230 nan 0.000 0.436 29 V N 1.382 120.738 119.914 -0.930 0.000 2.370 29 V HA 0.417 4.538 4.120 0.001 0.000 0.283 29 V C 0.222 175.812 176.094 -0.840 0.000 1.023 29 V CA -0.317 61.445 62.300 -0.897 0.000 0.857 29 V CB 1.602 32.644 31.823 -1.302 0.000 0.985 29 V HN 0.681 nan 8.190 nan 0.000 0.443 30 S N 5.930 121.413 115.700 -0.362 0.000 2.449 30 S HA 0.689 5.160 4.470 0.001 0.000 0.310 30 S C -0.450 174.024 174.600 -0.209 0.000 1.096 30 S CA -0.547 57.551 58.200 -0.170 0.000 1.095 30 S CB 1.096 64.291 63.200 -0.009 0.000 1.007 30 S HN 0.529 nan 8.310 nan 0.000 0.474 31 L N 3.709 124.785 121.223 -0.245 0.000 2.282 31 L HA 0.615 4.956 4.340 0.001 0.000 0.288 31 L C 0.546 177.125 176.870 -0.486 0.000 1.033 31 L CA -0.485 54.174 54.840 -0.302 0.000 0.807 31 L CB 1.256 43.159 42.059 -0.259 0.000 1.209 31 L HN 0.693 nan 8.230 nan 0.000 0.423 32 T N -2.478 111.953 114.554 -0.206 0.000 2.887 32 T HA 0.308 4.658 4.350 0.001 0.000 0.292 32 T C 0.838 175.609 174.700 0.119 0.000 1.087 32 T CA -0.169 61.899 62.100 -0.053 0.000 1.009 32 T CB 1.757 70.614 68.868 -0.019 0.000 1.203 32 T HN 0.533 nan 8.240 nan 0.000 0.518 33 S N 0.380 116.173 115.700 0.155 0.000 2.395 33 S HA 0.152 4.623 4.470 0.001 0.000 0.225 33 S C 0.710 175.353 174.600 0.072 0.000 1.027 33 S CA -0.145 58.130 58.200 0.126 0.000 0.965 33 S CB -0.453 62.811 63.200 0.105 0.000 0.812 33 S HN 0.815 nan 8.310 nan 0.000 0.482 34 R N 0.047 120.580 120.500 0.055 0.000 2.771 34 R HA 0.595 4.935 4.340 0.001 0.000 0.274 34 R C -1.234 175.079 176.300 0.021 0.000 0.987 34 R CA -0.838 55.282 56.100 0.034 0.000 0.908 34 R CB 1.247 31.565 30.300 0.030 0.000 1.213 34 R HN 0.097 nan 8.270 nan 0.000 0.468 35 L N 3.020 124.250 121.223 0.011 0.000 2.439 35 L HA 0.301 4.641 4.340 0.001 0.000 0.269 35 L C -1.707 175.164 176.870 0.001 0.000 1.179 35 L CA -1.734 53.106 54.840 0.001 0.000 0.828 35 L CB 0.256 42.314 42.059 -0.002 0.000 1.106 35 L HN 0.324 nan 8.230 nan 0.000 0.467 36 P HA 0.224 nan 4.420 nan 0.000 0.276 36 P C -1.121 176.176 177.300 -0.004 0.000 1.244 36 P CA -0.508 62.589 63.100 -0.005 0.000 0.801 36 P CB 1.024 32.716 31.700 -0.014 0.000 1.006 37 K N -0.133 120.266 120.400 -0.002 0.000 2.132 37 K HA 0.352 4.673 4.320 0.001 0.000 0.241 37 K C 0.128 176.725 176.600 -0.004 0.000 1.000 37 K CA -0.628 55.658 56.287 -0.002 0.000 0.911 37 K CB 0.348 32.849 32.500 0.001 0.000 1.093 37 K HN 0.339 nan 8.250 nan 0.000 0.460 38 T N 0.987 115.538 114.554 -0.004 0.000 2.905 38 T HA 0.065 4.415 4.350 0.001 0.000 0.299 38 T C 1.201 175.898 174.700 -0.005 0.000 1.024 38 T CA 1.479 63.576 62.100 -0.005 0.000 1.151 38 T CB 0.087 68.953 68.868 -0.003 0.000 0.987 38 T HN 0.890 nan 8.240 nan 0.000 0.535 39 G N 2.844 111.640 108.800 -0.007 0.000 2.234 39 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 39 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 39 G C 0.038 174.932 174.900 -0.009 0.000 0.987 39 G CA 0.434 45.529 45.100 -0.007 0.000 0.625 39 G HN 0.976 nan 8.290 nan 0.000 0.532 40 E N 0.608 120.802 120.200 -0.010 0.000 2.242 40 E HA 0.608 4.959 4.350 0.001 0.000 0.275 40 E C -0.009 176.578 176.600 -0.022 0.000 1.002 40 E CA -0.107 56.286 56.400 -0.011 0.000 0.841 40 E CB 1.221 30.919 29.700 -0.003 0.000 1.109 40 E HN 0.468 nan 8.360 nan 0.000 0.394 41 T N 1.968 116.505 114.554 -0.029 0.000 2.770 41 T HA 0.548 4.898 4.350 0.001 0.000 0.283 41 T C 0.183 174.845 174.700 -0.063 0.000 0.988 41 T CA -0.877 61.187 62.100 -0.060 0.000 0.957 41 T CB 0.133 68.955 68.868 -0.076 0.000 0.930 41 T HN 0.566 nan 8.240 nan 0.000 0.443 42 I N 0.057 120.581 120.570 -0.078 0.000 3.067 42 I HA 0.628 4.799 4.170 0.001 0.000 0.312 42 I C -0.628 175.419 176.117 -0.116 0.000 1.073 42 I CA -1.412 59.866 61.300 -0.036 0.000 1.016 42 I CB 2.069 40.075 38.000 0.012 0.000 1.227 42 I HN 0.561 nan 8.210 nan 0.000 0.456 43 H N 1.782 120.858 119.070 0.010 0.000 2.467 43 H HA 0.495 5.051 4.556 0.001 0.000 0.326 43 H C -0.023 175.315 175.328 0.018 0.000 1.094 43 H CA -0.285 55.771 56.048 0.014 0.000 1.253 43 H CB 2.067 31.843 29.762 0.023 0.000 1.439 43 H HN 0.950 nan 8.280 nan 0.000 0.479 44 G N 0.321 109.179 108.800 0.097 0.000 2.583 44 G HA2 0.119 4.080 3.960 0.001 0.000 0.312 44 G HA3 0.119 4.080 3.960 0.001 0.000 0.312 44 G C 0.578 175.518 174.900 0.066 0.000 1.275 44 G CA -0.448 44.661 45.100 0.014 0.000 1.022 44 G HN 0.848 nan 8.290 nan 0.000 0.501 45 H N -1.802 117.321 119.070 0.087 0.000 2.855 45 H HA 0.337 4.893 4.556 0.001 0.000 0.259 45 H C 0.308 175.696 175.328 0.101 0.000 0.972 45 H CA 0.097 56.195 56.048 0.084 0.000 1.213 45 H CB 1.013 30.814 29.762 0.064 0.000 1.451 45 H HN 0.345 nan 8.280 nan 0.000 0.484 46 K N 0.078 120.451 120.400 -0.045 0.000 2.546 46 K HA 0.405 4.725 4.320 0.001 0.000 0.264 46 K C -2.375 174.292 176.600 0.111 0.000 0.937 46 K CA -0.786 55.578 56.287 0.128 0.000 0.833 46 K CB 2.946 35.595 32.500 0.249 0.000 1.378 46 K HN 0.023 nan 8.250 nan 0.000 0.432 47 F N 4.913 124.883 119.950 0.033 0.000 2.540 47 F HA 0.728 5.255 4.527 0.001 0.000 0.317 47 F C -1.727 174.110 175.800 0.061 0.000 1.104 47 F CA -0.558 57.398 58.000 -0.073 0.000 0.913 47 F CB 1.127 40.086 39.000 -0.069 0.000 1.170 47 F HN 0.514 nan 8.300 nan 0.000 0.450 48 F N 4.189 123.633 119.950 -0.844 0.000 2.686 48 F HA 0.731 5.258 4.527 0.001 0.000 0.311 48 F C -1.988 173.306 175.800 -0.844 0.000 1.128 48 F CA -1.598 56.034 58.000 -0.614 0.000 0.946 48 F CB 0.994 39.816 39.000 -0.297 0.000 1.336 48 F HN 0.285 nan 8.300 nan 0.000 0.457 49 I N 1.416 121.817 120.570 -0.282 0.000 2.412 49 I HA 0.718 4.888 4.170 0.001 0.000 0.296 49 I C 0.231 176.170 176.117 -0.296 0.000 0.987 49 I CA -0.810 60.269 61.300 -0.367 0.000 1.180 49 I CB 1.725 39.543 38.000 -0.303 0.000 1.340 49 I HN 0.949 nan 8.210 nan 0.000 0.455 50 G N 4.458 113.034 108.800 -0.373 0.000 2.533 50 G HA2 0.687 4.647 3.960 0.001 0.000 0.304 50 G HA3 0.687 4.647 3.960 0.001 0.000 0.304 50 G C -1.416 173.192 174.900 -0.486 0.000 1.263 50 G CA -0.435 44.450 45.100 -0.359 0.000 0.964 50 G HN 0.273 nan 8.290 nan 0.000 0.479 51 F N 0.787 120.673 119.950 -0.107 0.000 2.405 51 F HA 0.646 5.173 4.527 0.001 0.000 0.355 51 F C 0.956 176.787 175.800 0.051 0.000 1.121 51 F CA -0.043 57.898 58.000 -0.099 0.000 1.112 51 F CB 1.861 40.616 39.000 -0.409 0.000 1.126 51 F HN 0.654 nan 8.300 nan 0.000 0.481 52 G N 0.464 109.477 108.800 0.355 0.000 3.243 52 G HA2 0.669 4.629 3.960 0.001 0.000 0.248 52 G HA3 0.669 4.629 3.960 0.001 0.000 0.248 52 G C -0.403 174.634 174.900 0.228 0.000 1.267 52 G CA -0.678 44.555 45.100 0.222 0.000 0.906 52 G HN 1.069 nan 8.290 nan 0.000 0.592 53 G N -1.013 107.857 108.800 0.116 0.000 3.055 53 G HA2 -0.088 3.873 3.960 0.001 0.000 0.686 53 G HA3 -0.088 3.873 3.960 0.001 0.000 0.686 53 G C 0.401 175.349 174.900 0.081 0.000 1.087 53 G CA 0.344 45.481 45.100 0.063 0.000 0.779 53 G HN 0.713 nan 8.290 nan 0.000 0.599 54 K N 1.290 121.720 120.400 0.050 0.000 2.057 54 K HA -0.071 4.250 4.320 0.001 0.000 0.207 54 K C 2.849 179.484 176.600 0.059 0.000 1.049 54 K CA 1.758 58.076 56.287 0.051 0.000 0.931 54 K CB -0.151 32.354 32.500 0.009 0.000 0.714 54 K HN 0.734 nan 8.250 nan 0.000 0.440 55 G N 1.343 110.170 108.800 0.045 0.000 2.459 55 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 55 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 55 G C 1.663 176.610 174.900 0.078 0.000 1.183 55 G CA 1.092 46.223 45.100 0.052 0.000 0.776 55 G HN 0.369 nan 8.290 nan 0.000 0.552 56 A N 1.158 124.034 122.820 0.093 0.000 1.902 56 A HA -0.095 4.226 4.320 0.001 0.000 0.217 56 A C 2.300 180.003 177.584 0.198 0.000 1.181 56 A CA 2.007 54.144 52.037 0.165 0.000 0.623 56 A CB -0.509 18.655 19.000 0.273 0.000 0.818 56 A HN 0.355 nan 8.150 nan 0.000 0.443 57 N N 0.081 118.910 118.700 0.216 0.000 2.069 57 N HA -0.193 4.548 4.740 0.001 0.000 0.191 57 N C 1.882 177.521 175.510 0.216 0.000 1.031 57 N CA 1.839 55.080 53.050 0.319 0.000 0.852 57 N CB -0.539 38.145 38.487 0.327 0.000 1.018 57 N HN 0.694 nan 8.380 nan 0.000 0.423 58 Q N -0.353 119.508 119.800 0.101 0.000 2.079 58 Q HA -0.058 4.282 4.340 0.001 0.000 0.200 58 Q C 2.296 178.312 176.000 0.027 0.000 0.974 58 Q CA 1.031 56.846 55.803 0.020 0.000 0.840 58 Q CB -0.288 28.467 28.738 0.027 0.000 0.898 58 Q HN 0.414 nan 8.270 nan 0.000 0.430 59 C N -0.151 119.190 119.300 0.068 0.000 2.429 59 C HA -0.089 4.372 4.460 0.001 0.000 0.277 59 C C 2.613 177.637 174.990 0.056 0.000 1.262 59 C CA 0.576 59.635 59.018 0.068 0.000 1.733 59 C CB -0.736 27.055 27.740 0.086 0.000 2.010 59 C HN 0.345 nan 8.230 nan 0.000 0.483 60 V N 0.599 120.565 119.914 0.086 0.000 2.343 60 V HA -0.215 3.906 4.120 0.001 0.000 0.247 60 V C 2.517 178.624 176.094 0.022 0.000 1.051 60 V CA 2.370 64.719 62.300 0.081 0.000 1.036 60 V CB -0.878 31.042 31.823 0.162 0.000 0.654 60 V HN 0.597 nan 8.190 nan 0.000 0.451 61 Q N 0.524 120.305 119.800 -0.032 0.000 2.084 61 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 61 Q C 2.101 177.987 176.000 -0.190 0.000 0.978 61 Q CA 2.205 57.881 55.803 -0.211 0.000 0.844 61 Q CB -0.571 27.885 28.738 -0.471 0.000 0.898 61 Q HN 0.590 nan 8.270 nan 0.000 0.426 62 A N 0.211 122.966 122.820 -0.108 0.000 1.898 62 A HA -0.000 4.320 4.320 0.001 0.000 0.216 62 A C 2.294 179.833 177.584 -0.076 0.000 1.181 62 A CA 1.753 53.755 52.037 -0.058 0.000 0.620 62 A CB -1.165 17.875 19.000 0.065 0.000 0.819 62 A HN 0.516 nan 8.150 nan 0.000 0.442 63 A N -0.108 122.687 122.820 -0.042 0.000 1.902 63 A HA -0.171 4.149 4.320 0.001 0.000 0.217 63 A C 2.229 179.762 177.584 -0.086 0.000 1.181 63 A CA 1.535 53.553 52.037 -0.031 0.000 0.623 63 A CB -0.448 18.554 19.000 0.004 0.000 0.818 63 A HN 0.544 nan 8.150 nan 0.000 0.443 64 R N -0.733 119.672 120.500 -0.159 0.000 2.189 64 R HA 0.119 4.459 4.340 0.001 0.000 0.218 64 R C 1.642 177.806 176.300 -0.227 0.000 1.074 64 R CA 0.795 56.755 56.100 -0.233 0.000 0.991 64 R CB -0.318 29.626 30.300 -0.594 0.000 0.883 64 R HN 0.485 nan 8.270 nan 0.000 0.457 65 L N -0.904 120.101 121.223 -0.363 0.000 2.395 65 L HA 0.076 4.416 4.340 0.001 0.000 0.218 65 L C 1.283 177.771 176.870 -0.637 0.000 1.130 65 L CA 0.862 55.339 54.840 -0.605 0.000 0.826 65 L CB 0.202 41.602 42.059 -1.098 0.000 0.941 65 L HN 0.494 nan 8.230 nan 0.000 0.451 66 G N -0.958 107.625 108.800 -0.362 0.000 2.227 66 G HA2 -0.135 3.825 3.960 0.001 0.000 0.168 66 G HA3 -0.135 3.825 3.960 0.001 0.000 0.168 66 G C 0.300 175.109 174.900 -0.151 0.000 1.006 66 G CA -0.217 44.755 45.100 -0.213 0.000 0.684 66 G HN 0.363 nan 8.290 nan 0.000 0.489 67 A N 1.578 124.354 122.820 -0.073 0.000 2.425 67 A HA 0.680 5.000 4.320 0.001 0.000 0.249 67 A C 0.805 178.474 177.584 0.141 0.000 1.084 67 A CA 0.239 52.323 52.037 0.077 0.000 0.781 67 A CB 0.183 19.380 19.000 0.329 0.000 1.019 67 A HN 0.361 nan 8.150 nan 0.000 0.490 68 M N 3.328 123.085 119.600 0.261 0.000 2.156 68 M HA 0.188 4.668 4.480 0.001 0.000 0.345 68 M C 0.468 176.872 176.300 0.172 0.000 1.398 68 M CA 0.419 55.829 55.300 0.183 0.000 1.148 68 M CB -0.023 32.688 32.600 0.186 0.000 1.663 68 M HN 0.907 nan 8.290 nan 0.000 0.464 69 T N 0.187 114.814 114.554 0.122 0.000 2.924 69 T HA 0.679 5.030 4.350 0.001 0.000 0.291 69 T C -0.427 174.329 174.700 0.092 0.000 1.045 69 T CA -0.858 61.309 62.100 0.110 0.000 1.015 69 T CB 2.279 71.205 68.868 0.097 0.000 1.103 69 T HN 0.513 nan 8.240 nan 0.000 0.496 70 S N 0.876 116.635 115.700 0.097 0.000 2.619 70 S HA 0.588 5.058 4.470 0.001 0.000 0.280 70 S C -1.123 173.541 174.600 0.107 0.000 1.150 70 S CA -0.800 57.463 58.200 0.106 0.000 0.978 70 S CB 1.040 64.324 63.200 0.140 0.000 1.041 70 S HN 0.864 nan 8.310 nan 0.000 0.485 71 M N 5.986 125.647 119.600 0.101 0.000 2.063 71 M HA 0.511 4.992 4.480 0.001 0.000 0.348 71 M C -1.481 174.889 176.300 0.117 0.000 1.180 71 M CA -0.360 54.998 55.300 0.097 0.000 1.059 71 M CB 0.811 33.461 32.600 0.084 0.000 1.544 71 M HN 0.359 nan 8.290 nan 0.000 0.447 72 V N 6.322 126.311 119.914 0.125 0.000 2.348 72 V HA 0.629 4.749 4.120 0.001 0.000 0.270 72 V C -0.109 176.075 176.094 0.149 0.000 1.037 72 V CA -0.354 62.043 62.300 0.163 0.000 0.872 72 V CB -0.238 31.661 31.823 0.126 0.000 1.002 72 V HN 1.087 nan 8.190 nan 0.000 0.464 73 C N 3.065 122.476 119.300 0.184 0.000 3.284 73 C HA 0.840 5.301 4.460 0.001 0.000 0.348 73 C C -1.056 174.058 174.990 0.206 0.000 1.448 73 C CA -1.283 57.820 59.018 0.142 0.000 1.223 73 C CB 1.778 29.549 27.740 0.050 0.000 1.588 73 C HN 0.838 nan 8.230 nan 0.000 0.451 74 K N 0.893 121.371 120.400 0.131 0.000 2.482 74 K HA 0.776 5.097 4.320 0.001 0.000 0.251 74 K C -0.587 176.060 176.600 0.078 0.000 0.936 74 K CA -0.389 55.986 56.287 0.147 0.000 0.791 74 K CB 2.137 34.709 32.500 0.121 0.000 1.213 74 K HN 1.367 nan 8.250 nan 0.000 0.428 75 V N -0.234 119.736 119.914 0.093 0.000 3.164 75 V HA 0.842 4.963 4.120 0.001 0.000 0.313 75 V C 0.122 176.275 176.094 0.098 0.000 1.188 75 V CA -0.819 61.530 62.300 0.082 0.000 1.058 75 V CB 1.354 33.233 31.823 0.094 0.000 1.110 75 V HN 0.770 nan 8.190 nan 0.000 0.453 76 G N -0.558 108.307 108.800 0.109 0.000 2.451 76 G HA2 0.473 4.433 3.960 0.001 0.000 0.303 76 G HA3 0.473 4.433 3.960 0.001 0.000 0.303 76 G C -0.397 174.555 174.900 0.087 0.000 1.166 76 G CA -0.831 44.323 45.100 0.090 0.000 0.884 76 G HN 0.910 nan 8.290 nan 0.000 0.514 77 K N 1.034 121.472 120.400 0.063 0.000 2.737 77 K HA 0.185 4.505 4.320 0.001 0.000 0.251 77 K C -0.654 175.969 176.600 0.038 0.000 1.280 77 K CA -0.206 56.114 56.287 0.054 0.000 1.219 77 K CB -0.325 32.201 32.500 0.044 0.000 1.587 77 K HN 0.680 nan 8.250 nan 0.000 0.279 78 D N -1.994 118.436 120.400 0.049 0.000 2.636 78 D HA 0.049 4.690 4.640 0.001 0.000 0.275 78 D C 0.826 177.157 176.300 0.052 0.000 1.130 78 D CA -0.774 53.231 54.000 0.009 0.000 1.031 78 D CB 0.677 41.443 40.800 -0.055 0.000 1.451 78 D HN -0.027 nan 8.370 nan 0.000 0.505 79 S N -0.733 114.973 115.700 0.010 0.000 2.382 79 S HA -0.179 4.291 4.470 0.001 0.000 0.228 79 S C 1.618 176.386 174.600 0.280 0.000 1.027 79 S CA 0.602 58.862 58.200 0.100 0.000 0.991 79 S CB -0.697 62.538 63.200 0.059 0.000 0.823 79 S HN 0.412 nan 8.310 nan 0.000 0.469 80 F N 2.759 122.780 119.950 0.119 0.000 2.134 80 F HA 0.157 4.684 4.527 0.001 0.000 0.299 80 F C 2.810 178.745 175.800 0.224 0.000 1.097 80 F CA 0.259 58.361 58.000 0.168 0.000 1.264 80 F CB -1.565 37.521 39.000 0.145 0.000 1.001 80 F HN 0.399 nan 8.300 nan 0.000 0.479 81 G N -0.325 108.693 108.800 0.363 0.000 2.394 81 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 81 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 81 G C 1.652 176.690 174.900 0.231 0.000 1.165 81 G CA 0.554 45.818 45.100 0.272 0.000 0.784 81 G HN 0.232 nan 8.290 nan 0.000 0.535 82 N N 1.471 120.285 118.700 0.190 0.000 2.120 82 N HA -0.076 4.664 4.740 0.001 0.000 0.188 82 N C 1.702 177.303 175.510 0.152 0.000 1.024 82 N CA 1.312 54.447 53.050 0.141 0.000 0.852 82 N CB -0.307 38.246 38.487 0.110 0.000 1.003 82 N HN 0.213 nan 8.380 nan 0.000 0.424 83 D N -0.305 120.228 120.400 0.222 0.000 2.117 83 D HA -0.131 4.509 4.640 0.001 0.000 0.198 83 D C 1.844 178.220 176.300 0.127 0.000 0.982 83 D CA 0.725 54.864 54.000 0.233 0.000 0.828 83 D CB -0.512 40.514 40.800 0.377 0.000 0.967 83 D HN 0.328 nan 8.370 nan 0.000 0.464 84 Y N 1.032 121.432 120.300 0.167 0.000 2.181 84 Y HA -0.144 4.407 4.550 0.001 0.000 0.288 84 Y C 2.330 178.168 175.900 -0.103 0.000 1.146 84 Y CA 0.996 59.093 58.100 -0.005 0.000 1.164 84 Y CB -0.092 38.438 38.460 0.115 0.000 0.982 84 Y HN -0.091 nan 8.280 nan 0.000 0.515 85 I N -0.249 120.413 120.570 0.154 0.000 2.208 85 I HA -0.303 3.867 4.170 0.001 0.000 0.245 85 I C 2.145 178.247 176.117 -0.024 0.000 1.097 85 I CA 1.345 62.688 61.300 0.073 0.000 1.363 85 I CB -0.321 37.717 38.000 0.062 0.000 1.051 85 I HN 0.230 nan 8.210 nan 0.000 0.413 86 E N 0.463 120.629 120.200 -0.055 0.000 2.150 86 E HA -0.221 4.130 4.350 0.001 0.000 0.193 86 E C 1.770 178.244 176.600 -0.210 0.000 0.985 86 E CA 1.030 57.374 56.400 -0.093 0.000 0.814 86 E CB -0.563 29.109 29.700 -0.046 0.000 0.752 86 E HN 0.446 nan 8.360 nan 0.000 0.466 87 N N 0.996 119.425 118.700 -0.451 0.000 2.069 87 N HA -0.136 4.605 4.740 0.001 0.000 0.191 87 N C 1.908 177.192 175.510 -0.377 0.000 1.031 87 N CA 1.045 53.669 53.050 -0.709 0.000 0.852 87 N CB -0.235 37.235 38.487 -1.696 0.000 1.018 87 N HN 0.088 nan 8.380 nan 0.000 0.423 88 L N 0.191 121.276 121.223 -0.231 0.000 2.027 88 L HA -0.120 4.221 4.340 0.001 0.000 0.206 88 L C 2.385 179.222 176.870 -0.055 0.000 1.074 88 L CA 1.204 56.001 54.840 -0.070 0.000 0.745 88 L CB -0.425 41.654 42.059 0.034 0.000 0.898 88 L HN 0.162 nan 8.230 nan 0.000 0.433 89 K N -0.066 120.299 120.400 -0.058 0.000 2.032 89 K HA -0.248 4.073 4.320 0.001 0.000 0.209 89 K C 2.170 178.745 176.600 -0.041 0.000 1.048 89 K CA 1.647 57.910 56.287 -0.041 0.000 0.927 89 K CB -0.237 32.239 32.500 -0.040 0.000 0.712 89 K HN 0.364 nan 8.250 nan 0.000 0.441 90 Q N 0.378 120.138 119.800 -0.066 0.000 2.181 90 Q HA -0.115 4.225 4.340 0.001 0.000 0.205 90 Q C 1.251 177.241 176.000 -0.017 0.000 0.980 90 Q CA 0.970 56.743 55.803 -0.049 0.000 0.862 90 Q CB -0.061 28.633 28.738 -0.073 0.000 0.905 90 Q HN 0.316 nan 8.270 nan 0.000 0.429 91 N N 0.756 119.440 118.700 -0.027 0.000 2.370 91 N HA -0.043 4.698 4.740 0.001 0.000 0.198 91 N C -0.749 174.776 175.510 0.024 0.000 1.156 91 N CA 0.397 53.456 53.050 0.014 0.000 0.839 91 N CB 0.467 38.947 38.487 -0.011 0.000 0.989 91 N HN 0.134 nan 8.380 nan 0.000 0.468 92 D N 0.635 121.042 120.400 0.012 0.000 2.772 92 D HA -0.185 4.456 4.640 0.001 0.000 0.233 92 D C -0.195 176.118 176.300 0.021 0.000 1.143 92 D CA 0.743 54.751 54.000 0.015 0.000 0.700 92 D CB -1.455 39.358 40.800 0.022 0.000 1.076 92 D HN 0.415 nan 8.370 nan 0.000 0.430 93 I N 0.340 120.921 120.570 0.018 0.000 2.392 93 I HA 0.111 4.282 4.170 0.001 0.000 0.295 93 I C 1.006 177.137 176.117 0.023 0.000 0.985 93 I CA -0.507 60.812 61.300 0.031 0.000 1.221 93 I CB 1.770 39.793 38.000 0.038 0.000 1.366 93 I HN -0.106 nan 8.210 nan 0.000 0.467 94 S N 3.021 118.740 115.700 0.031 0.000 2.549 94 S HA 0.089 4.559 4.470 0.001 0.000 0.283 94 S C 0.853 175.456 174.600 0.006 0.000 1.320 94 S CA -0.220 57.988 58.200 0.013 0.000 1.058 94 S CB 0.319 63.536 63.200 0.028 0.000 0.882 94 S HN 0.781 nan 8.310 nan 0.000 0.498 95 T N 1.168 115.700 114.554 -0.037 0.000 3.215 95 T HA 0.310 4.661 4.350 0.001 0.000 0.271 95 T C 1.031 175.632 174.700 -0.165 0.000 1.012 95 T CA -0.251 61.813 62.100 -0.059 0.000 0.899 95 T CB 0.071 68.914 68.868 -0.043 0.000 1.089 95 T HN 0.744 nan 8.240 nan 0.000 0.552 96 E N 0.675 120.738 120.200 -0.229 0.000 2.130 96 E HA -0.130 4.221 4.350 0.001 0.000 0.196 96 E C -0.127 175.950 176.600 -0.872 0.000 0.998 96 E CA 1.184 57.265 56.400 -0.533 0.000 0.806 96 E CB -0.028 29.310 29.700 -0.604 0.000 0.738 96 E HN 0.696 nan 8.360 nan 0.000 0.459 97 F N -0.160 119.656 119.950 -0.223 0.000 2.850 97 F HA 0.233 4.760 4.527 0.001 0.000 0.329 97 F C -0.306 175.249 175.800 -0.407 0.000 1.182 97 F CA -0.297 57.456 58.000 -0.411 0.000 1.270 97 F CB 1.128 40.035 39.000 -0.155 0.000 0.979 97 F HN -0.294 nan 8.300 nan 0.000 0.506 98 T N 1.084 115.509 114.554 -0.215 0.000 2.794 98 T HA 0.242 4.592 4.350 0.001 0.000 0.304 98 T C -0.296 174.304 174.700 -0.167 0.000 0.973 98 T CA -0.019 62.022 62.100 -0.098 0.000 0.972 98 T CB -0.276 68.577 68.868 -0.026 0.000 0.952 98 T HN -0.000 nan 8.240 nan 0.000 0.509 99 Y N 1.946 122.288 120.300 0.071 0.000 2.298 99 Y HA 0.397 4.948 4.550 0.001 0.000 0.329 99 Y C 1.127 177.056 175.900 0.047 0.000 1.293 99 Y CA -0.616 57.519 58.100 0.058 0.000 1.388 99 Y CB 0.811 39.311 38.460 0.066 0.000 1.309 99 Y HN 0.421 nan 8.280 nan 0.000 0.544 100 Q N 0.543 120.475 119.800 0.220 0.000 2.356 100 Q HA 0.418 4.758 4.340 0.001 0.000 0.270 100 Q C -1.120 174.952 176.000 0.121 0.000 1.058 100 Q CA -0.796 55.090 55.803 0.138 0.000 0.802 100 Q CB 2.623 31.419 28.738 0.097 0.000 1.303 100 Q HN 0.672 nan 8.270 nan 0.000 0.444 101 T N 0.584 115.192 114.554 0.090 0.000 2.876 101 T HA 0.314 4.665 4.350 0.001 0.000 0.289 101 T C 0.207 174.935 174.700 0.047 0.000 1.014 101 T CA -0.468 61.669 62.100 0.062 0.000 0.986 101 T CB 1.141 70.037 68.868 0.047 0.000 1.021 101 T HN 0.524 nan 8.240 nan 0.000 0.458 102 K N 1.887 122.308 120.400 0.035 0.000 2.459 102 K HA 0.079 4.400 4.320 0.001 0.000 0.193 102 K C 0.681 177.292 176.600 0.019 0.000 1.030 102 K CA 0.460 56.762 56.287 0.025 0.000 1.026 102 K CB 0.315 32.827 32.500 0.020 0.000 0.809 102 K HN 0.525 nan 8.250 nan 0.000 0.504 103 D N 0.071 120.483 120.400 0.020 0.000 2.348 103 D HA 0.059 4.699 4.640 0.001 0.000 0.211 103 D C -0.019 176.291 176.300 0.016 0.000 0.998 103 D CA 0.379 54.388 54.000 0.014 0.000 0.873 103 D CB 0.695 41.501 40.800 0.011 0.000 0.925 103 D HN 0.134 nan 8.370 nan 0.000 0.524 104 A N 0.019 122.853 122.820 0.023 0.000 2.594 104 A HA 0.691 5.011 4.320 0.001 0.000 0.295 104 A C -0.908 176.698 177.584 0.038 0.000 1.071 104 A CA -0.523 51.530 52.037 0.028 0.000 0.685 104 A CB 1.436 20.453 19.000 0.029 0.000 1.285 104 A HN 0.023 nan 8.150 nan 0.000 0.405 105 A N 0.595 123.440 122.820 0.042 0.000 2.351 105 A HA 0.607 4.928 4.320 0.001 0.000 0.257 105 A C 0.697 178.341 177.584 0.099 0.000 1.087 105 A CA 0.218 52.291 52.037 0.060 0.000 0.798 105 A CB -0.404 18.629 19.000 0.054 0.000 1.033 105 A HN 1.127 nan 8.150 nan 0.000 0.488 106 T N 1.639 116.284 114.554 0.151 0.000 2.946 106 T HA 0.310 4.661 4.350 0.001 0.000 0.312 106 T C 1.063 175.863 174.700 0.167 0.000 1.066 106 T CA 0.880 63.087 62.100 0.179 0.000 1.138 106 T CB 0.208 69.254 68.868 0.297 0.000 1.014 106 T HN 1.019 nan 8.240 nan 0.000 0.544 107 G N 2.328 111.184 108.800 0.094 0.000 2.491 107 G HA2 0.443 4.403 3.960 0.001 0.000 0.238 107 G HA3 0.443 4.403 3.960 0.001 0.000 0.238 107 G C 0.154 175.102 174.900 0.079 0.000 1.277 107 G CA -0.484 44.657 45.100 0.068 0.000 0.851 107 G HN 0.909 nan 8.290 nan 0.000 0.573 108 T N -2.044 112.550 114.554 0.066 0.000 2.909 108 T HA 0.706 5.057 4.350 0.001 0.000 0.299 108 T C -0.521 174.188 174.700 0.015 0.000 1.073 108 T CA -0.403 61.725 62.100 0.047 0.000 0.999 108 T CB 2.282 71.216 68.868 0.110 0.000 1.098 108 T HN 1.364 nan 8.240 nan 0.000 0.477 109 A N 1.759 124.568 122.820 -0.019 0.000 2.409 109 A HA 0.672 4.993 4.320 0.001 0.000 0.300 109 A C 0.041 177.596 177.584 -0.048 0.000 1.273 109 A CA -0.785 51.235 52.037 -0.028 0.000 0.774 109 A CB 0.724 19.703 19.000 -0.035 0.000 1.144 109 A HN 0.757 nan 8.150 nan 0.000 0.472 110 S N 2.361 118.047 115.700 -0.024 0.000 2.422 110 S HA 0.433 4.904 4.470 0.001 0.000 0.283 110 S C -0.089 174.482 174.600 -0.050 0.000 1.163 110 S CA 0.098 58.283 58.200 -0.025 0.000 1.054 110 S CB -0.301 62.904 63.200 0.008 0.000 0.967 110 S HN 0.557 nan 8.310 nan 0.000 0.499 111 I N 4.480 124.993 120.570 -0.094 0.000 2.406 111 I HA 0.462 4.632 4.170 0.001 0.000 0.290 111 I C -0.470 175.576 176.117 -0.118 0.000 0.999 111 I CA -0.492 60.743 61.300 -0.107 0.000 1.124 111 I CB 1.396 39.310 38.000 -0.143 0.000 1.289 111 I HN 0.418 nan 8.210 nan 0.000 0.441 112 I N 6.799 127.320 120.570 -0.081 0.000 2.378 112 I HA 0.465 4.636 4.170 0.001 0.000 0.291 112 I C -0.729 175.350 176.117 -0.064 0.000 0.992 112 I CA -0.872 60.382 61.300 -0.076 0.000 1.154 112 I CB 1.864 39.835 38.000 -0.048 0.000 1.315 112 I HN 0.177 nan 8.210 nan 0.000 0.448 113 V N 5.345 125.217 119.914 -0.070 0.000 2.531 113 V HA 0.357 4.477 4.120 0.001 0.000 0.301 113 V C -0.156 175.929 176.094 -0.014 0.000 1.034 113 V CA -0.828 61.450 62.300 -0.036 0.000 0.865 113 V CB 1.658 33.465 31.823 -0.027 0.000 0.995 113 V HN 0.859 nan 8.190 nan 0.000 0.424 114 N N 3.246 121.951 118.700 0.008 0.000 2.476 114 N HA 0.195 4.936 4.740 0.001 0.000 0.287 114 N C 0.398 175.942 175.510 0.058 0.000 1.262 114 N CA -0.562 52.509 53.050 0.034 0.000 0.980 114 N CB 0.161 38.665 38.487 0.028 0.000 1.163 114 N HN 0.524 nan 8.380 nan 0.000 0.592 115 N N -1.012 117.732 118.700 0.074 0.000 2.512 115 N HA -0.050 4.690 4.740 0.001 0.000 0.183 115 N C 0.032 175.568 175.510 0.044 0.000 1.073 115 N CA 0.369 53.462 53.050 0.073 0.000 0.911 115 N CB 0.165 38.692 38.487 0.067 0.000 0.964 115 N HN 0.535 nan 8.380 nan 0.000 0.447 116 E N -0.262 119.957 120.200 0.033 0.000 2.479 116 E HA 0.089 4.440 4.350 0.001 0.000 0.193 116 E C 1.331 177.942 176.600 0.019 0.000 1.049 116 E CA 0.131 56.544 56.400 0.022 0.000 0.870 116 E CB 0.286 29.996 29.700 0.016 0.000 0.944 116 E HN 0.378 nan 8.360 nan 0.000 0.492 117 G N 1.688 110.502 108.800 0.023 0.000 2.176 117 G HA2 -0.317 3.644 3.960 0.001 0.000 0.253 117 G HA3 -0.317 3.644 3.960 0.001 0.000 0.253 117 G C 0.145 175.051 174.900 0.010 0.000 0.979 117 G CA 0.151 45.262 45.100 0.018 0.000 0.641 117 G HN 0.327 nan 8.290 nan 0.000 0.530 118 Q N 0.718 120.523 119.800 0.008 0.000 2.288 118 Q HA 0.513 4.853 4.340 0.001 0.000 0.254 118 Q C 0.352 176.351 176.000 -0.003 0.000 0.932 118 Q CA 0.168 55.972 55.803 0.002 0.000 0.902 118 Q CB 0.782 29.523 28.738 0.003 0.000 1.203 118 Q HN 0.679 nan 8.270 nan 0.000 0.415 119 N N 1.460 120.155 118.700 -0.009 0.000 2.469 119 N HA 0.638 5.379 4.740 0.001 0.000 0.286 119 N C -1.391 174.109 175.510 -0.017 0.000 1.275 119 N CA -0.789 52.251 53.050 -0.017 0.000 0.790 119 N CB 1.326 39.798 38.487 -0.024 0.000 1.446 119 N HN 0.470 nan 8.380 nan 0.000 0.501 120 I N 0.282 120.838 120.570 -0.023 0.000 2.499 120 I HA 0.434 4.605 4.170 0.001 0.000 0.288 120 I C -1.013 175.088 176.117 -0.027 0.000 1.048 120 I CA -0.673 60.614 61.300 -0.021 0.000 1.062 120 I CB 1.461 39.450 38.000 -0.019 0.000 1.238 120 I HN 0.440 nan 8.210 nan 0.000 0.426 121 I N 6.799 127.355 120.570 -0.023 0.000 2.498 121 I HA 0.436 4.607 4.170 0.001 0.000 0.290 121 I C -0.856 175.251 176.117 -0.017 0.000 1.032 121 I CA -0.931 60.353 61.300 -0.025 0.000 1.073 121 I CB 2.265 40.249 38.000 -0.026 0.000 1.251 121 I HN 0.090 nan 8.210 nan 0.000 0.426 122 V N 7.024 126.930 119.914 -0.014 0.000 2.350 122 V HA 0.429 4.549 4.120 0.001 0.000 0.285 122 V C 0.057 176.150 176.094 -0.001 0.000 1.014 122 V CA -0.393 61.904 62.300 -0.005 0.000 0.831 122 V CB 1.562 33.385 31.823 -0.001 0.000 1.000 122 V HN 0.487 nan 8.190 nan 0.000 0.433 123 I N 5.140 125.710 120.570 0.000 0.000 2.331 123 I HA 0.393 4.563 4.170 0.001 0.000 0.292 123 I C -0.414 175.711 176.117 0.013 0.000 0.998 123 I CA -0.569 60.734 61.300 0.005 0.000 1.267 123 I CB 1.785 39.785 38.000 0.000 0.000 1.386 123 I HN 0.260 nan 8.210 nan 0.000 0.476 124 V N 6.586 126.514 119.914 0.022 0.000 2.326 124 V HA 0.243 4.363 4.120 0.001 0.000 0.281 124 V C 1.006 177.119 176.094 0.032 0.000 1.015 124 V CA -0.343 61.974 62.300 0.029 0.000 0.823 124 V CB 1.182 33.029 31.823 0.040 0.000 1.009 124 V HN 0.981 nan 8.190 nan 0.000 0.436 125 A N 4.029 126.863 122.820 0.024 0.000 1.940 125 A HA 0.164 4.484 4.320 0.001 0.000 0.219 125 A C 1.949 179.551 177.584 0.030 0.000 1.176 125 A CA 1.818 53.868 52.037 0.022 0.000 0.631 125 A CB -0.855 18.156 19.000 0.018 0.000 0.814 125 A HN 1.733 nan 8.150 nan 0.000 0.446 126 G N -1.288 107.533 108.800 0.035 0.000 2.634 126 G HA2 -0.130 3.831 3.960 0.001 0.000 0.309 126 G HA3 -0.130 3.831 3.960 0.001 0.000 0.309 126 G C 1.439 176.361 174.900 0.036 0.000 1.265 126 G CA 1.872 46.997 45.100 0.041 0.000 0.998 126 G HN 1.601 nan 8.290 nan 0.000 0.551 127 A N -0.220 122.627 122.820 0.044 0.000 2.076 127 A HA -0.085 4.235 4.320 0.001 0.000 0.220 127 A C 2.185 179.789 177.584 0.034 0.000 1.160 127 A CA 2.243 54.305 52.037 0.041 0.000 0.653 127 A CB -0.537 18.497 19.000 0.056 0.000 0.801 127 A HN 0.669 nan 8.150 nan 0.000 0.455 128 N N 0.275 118.991 118.700 0.027 0.000 2.205 128 N HA -0.126 4.614 4.740 0.001 0.000 0.186 128 N C 1.444 176.968 175.510 0.023 0.000 1.015 128 N CA 1.320 54.383 53.050 0.021 0.000 0.862 128 N CB -0.359 38.135 38.487 0.011 0.000 0.986 128 N HN 0.542 nan 8.380 nan 0.000 0.429 129 L N 0.512 121.748 121.223 0.021 0.000 2.478 129 L HA 0.041 4.381 4.340 0.001 0.000 0.223 129 L C 1.659 178.536 176.870 0.011 0.000 1.140 129 L CA 0.379 55.230 54.840 0.019 0.000 0.842 129 L CB -0.132 41.938 42.059 0.019 0.000 0.953 129 L HN 0.108 nan 8.230 nan 0.000 0.452 130 L N -0.248 120.981 121.223 0.008 0.000 2.607 130 L HA 0.086 4.426 4.340 0.001 0.000 0.228 130 L C 0.585 177.439 176.870 -0.027 0.000 1.123 130 L CA -0.338 54.498 54.840 -0.007 0.000 0.890 130 L CB 0.199 42.257 42.059 -0.003 0.000 1.103 130 L HN 0.145 nan 8.230 nan 0.000 0.468 131 L N 2.613 123.830 121.223 -0.010 0.000 2.500 131 L HA 0.073 4.414 4.340 0.001 0.000 0.272 131 L C 0.181 177.028 176.870 -0.038 0.000 1.149 131 L CA 0.266 55.091 54.840 -0.026 0.000 0.897 131 L CB -0.069 42.008 42.059 0.029 0.000 1.178 131 L HN 0.279 nan 8.230 nan 0.000 0.473 132 N N 0.807 119.456 118.700 -0.084 0.000 2.619 132 N HA 0.434 5.175 4.740 0.001 0.000 0.294 132 N C 0.771 176.242 175.510 -0.066 0.000 1.279 132 N CA -0.140 52.870 53.050 -0.066 0.000 0.867 132 N CB 0.330 38.774 38.487 -0.072 0.000 1.329 132 N HN 0.452 nan 8.380 nan 0.000 0.557 133 T N -2.978 111.545 114.554 -0.051 0.000 2.867 133 T HA -0.079 4.271 4.350 0.001 0.000 0.268 133 T C 0.992 175.661 174.700 -0.052 0.000 1.057 133 T CA 1.195 63.267 62.100 -0.045 0.000 1.136 133 T CB -0.516 68.328 68.868 -0.039 0.000 0.874 133 T HN 0.594 nan 8.240 nan 0.000 0.466 134 E N 1.174 121.337 120.200 -0.062 0.000 2.107 134 E HA -0.099 4.251 4.350 0.001 0.000 0.191 134 E C 1.983 178.540 176.600 -0.071 0.000 0.982 134 E CA 1.013 57.379 56.400 -0.056 0.000 0.809 134 E CB -0.121 29.546 29.700 -0.055 0.000 0.756 134 E HN 0.514 nan 8.360 nan 0.000 0.459 135 D N 1.234 121.540 120.400 -0.157 0.000 2.104 135 D HA -0.169 4.471 4.640 0.001 0.000 0.194 135 D C 2.128 178.434 176.300 0.010 0.000 0.994 135 D CA 0.900 54.751 54.000 -0.248 0.000 0.830 135 D CB -0.275 40.227 40.800 -0.496 0.000 0.959 135 D HN 0.151 nan 8.370 nan 0.000 0.452 136 L N 0.594 121.801 121.223 -0.027 0.000 2.012 136 L HA -0.169 4.171 4.340 0.001 0.000 0.210 136 L C 2.672 179.496 176.870 -0.078 0.000 1.073 136 L CA 1.252 56.067 54.840 -0.042 0.000 0.748 136 L CB -0.270 41.765 42.059 -0.039 0.000 0.891 136 L HN -0.006 nan 8.230 nan 0.000 0.431 137 R N -0.076 120.393 120.500 -0.051 0.000 2.096 137 R HA -0.137 4.204 4.340 0.001 0.000 0.235 137 R C 2.299 178.572 176.300 -0.045 0.000 1.127 137 R CA 1.252 57.324 56.100 -0.047 0.000 0.968 137 R CB -0.568 29.716 30.300 -0.026 0.000 0.861 137 R HN 0.351 nan 8.270 nan 0.000 0.440 138 A N 1.323 124.142 122.820 -0.002 0.000 2.070 138 A HA -0.048 4.273 4.320 0.001 0.000 0.220 138 A C 2.098 179.598 177.584 -0.140 0.000 1.159 138 A CA 1.593 53.673 52.037 0.072 0.000 0.656 138 A CB -0.258 18.904 19.000 0.270 0.000 0.800 138 A HN 0.379 nan 8.150 nan 0.000 0.453 139 A N -0.988 121.551 122.820 -0.468 0.000 2.345 139 A HA 0.568 4.888 4.320 0.001 0.000 0.225 139 A C 2.035 179.358 177.584 -0.435 0.000 1.243 139 A CA 1.004 52.431 52.037 -1.017 0.000 0.875 139 A CB -0.613 17.780 19.000 -1.012 0.000 0.929 139 A HN 0.865 nan 8.150 nan 0.000 0.502 140 A N 1.305 123.997 122.820 -0.213 0.000 1.927 140 A HA -0.264 4.057 4.320 0.001 0.000 0.220 140 A C 1.902 179.439 177.584 -0.079 0.000 1.185 140 A CA 2.029 53.999 52.037 -0.111 0.000 0.639 140 A CB -0.530 18.434 19.000 -0.060 0.000 0.820 140 A HN 0.551 nan 8.150 nan 0.000 0.451 141 N N -0.334 118.334 118.700 -0.052 0.000 2.270 141 N HA -0.065 4.676 4.740 0.001 0.000 0.181 141 N C 1.685 177.198 175.510 0.005 0.000 1.016 141 N CA 1.388 54.436 53.050 -0.003 0.000 0.870 141 N CB -0.383 38.127 38.487 0.039 0.000 0.979 141 N HN 0.291 nan 8.380 nan 0.000 0.431 142 V N 1.802 121.714 119.914 -0.003 0.000 2.379 142 V HA -0.097 4.023 4.120 0.001 0.000 0.245 142 V C 2.267 178.354 176.094 -0.013 0.000 1.044 142 V CA 0.967 63.284 62.300 0.028 0.000 1.036 142 V CB -0.249 31.634 31.823 0.101 0.000 0.664 142 V HN 0.200 nan 8.190 nan 0.000 0.453 143 I N 0.935 121.468 120.570 -0.062 0.000 2.226 143 I HA -0.218 3.953 4.170 0.001 0.000 0.245 143 I C 2.546 178.647 176.117 -0.027 0.000 1.100 143 I CA 1.909 63.181 61.300 -0.047 0.000 1.374 143 I CB -0.418 37.539 38.000 -0.071 0.000 1.057 143 I HN 0.482 nan 8.210 nan 0.000 0.413 144 S N 0.546 116.230 115.700 -0.027 0.000 2.461 144 S HA -0.046 4.425 4.470 0.001 0.000 0.228 144 S C 1.851 176.443 174.600 -0.013 0.000 1.005 144 S CA 0.352 58.540 58.200 -0.019 0.000 0.942 144 S CB -0.268 62.921 63.200 -0.018 0.000 0.776 144 S HN 0.429 nan 8.310 nan 0.000 0.514 145 R N 1.099 121.594 120.500 -0.008 0.000 2.334 145 R HA 0.454 4.795 4.340 0.001 0.000 0.216 145 R C 0.627 176.918 176.300 -0.014 0.000 0.905 145 R CA 0.301 56.397 56.100 -0.008 0.000 1.064 145 R CB 0.130 30.432 30.300 0.004 0.000 1.046 145 R HN 0.464 nan 8.270 nan 0.000 0.508 146 A N 0.919 123.731 122.820 -0.012 0.000 2.286 146 A HA 0.262 4.583 4.320 0.001 0.000 0.286 146 A C 0.549 178.113 177.584 -0.033 0.000 1.097 146 A CA -0.432 51.596 52.037 -0.015 0.000 0.821 146 A CB 0.710 19.712 19.000 0.003 0.000 1.076 146 A HN -0.063 nan 8.150 nan 0.000 0.490 147 K N -0.199 120.168 120.400 -0.055 0.000 2.242 147 K HA 0.216 4.537 4.320 0.001 0.000 0.200 147 K C -0.009 176.574 176.600 -0.029 0.000 1.050 147 K CA 0.881 57.127 56.287 -0.068 0.000 0.981 147 K CB 0.057 32.472 32.500 -0.142 0.000 0.795 147 K HN 0.460 nan 8.250 nan 0.000 0.477 148 V N 1.717 121.627 119.914 -0.007 0.000 2.789 148 V HA 0.408 4.528 4.120 0.001 0.000 0.311 148 V C -1.008 175.110 176.094 0.039 0.000 1.073 148 V CA -1.084 61.231 62.300 0.025 0.000 0.921 148 V CB 1.959 33.807 31.823 0.043 0.000 1.009 148 V HN 0.117 nan 8.190 nan 0.000 0.426 149 M N 5.528 125.157 119.600 0.049 0.000 2.134 149 M HA 0.718 5.199 4.480 0.001 0.000 0.310 149 M C -1.632 174.715 176.300 0.079 0.000 0.966 149 M CA -0.232 55.101 55.300 0.055 0.000 0.922 149 M CB 1.527 34.152 32.600 0.042 0.000 1.537 149 M HN 0.332 nan 8.290 nan 0.000 0.424 150 V N 4.794 124.758 119.914 0.083 0.000 2.417 150 V HA 0.701 4.822 4.120 0.001 0.000 0.291 150 V C -0.500 175.662 176.094 0.112 0.000 1.024 150 V CA -0.492 61.865 62.300 0.096 0.000 0.861 150 V CB 1.240 33.108 31.823 0.076 0.000 0.985 150 V HN 1.026 nan 8.190 nan 0.000 0.436 151 C N 3.930 123.329 119.300 0.166 0.000 2.889 151 C HA 0.871 5.332 4.460 0.001 0.000 0.307 151 C C -0.087 175.023 174.990 0.200 0.000 1.251 151 C CA -0.557 58.593 59.018 0.220 0.000 1.593 151 C CB 2.051 29.981 27.740 0.317 0.000 2.104 151 C HN 1.006 nan 8.230 nan 0.000 0.476 152 Q N 0.060 119.948 119.800 0.147 0.000 3.177 152 Q HA 0.640 4.981 4.340 0.001 0.000 0.339 152 Q C -0.958 175.090 176.000 0.080 0.000 0.912 152 Q CA -0.637 55.157 55.803 -0.016 0.000 0.818 152 Q CB 0.760 29.458 28.738 -0.067 0.000 1.448 152 Q HN 0.567 nan 8.270 nan 0.000 0.489 153 L N 1.187 122.384 121.223 -0.044 0.000 3.141 153 L HA 0.365 4.706 4.340 0.001 0.000 0.263 153 L C -0.058 176.803 176.870 -0.015 0.000 1.312 153 L CA 0.271 55.098 54.840 -0.021 0.000 1.012 153 L CB 0.377 42.377 42.059 -0.099 0.000 1.408 153 L HN 0.612 nan 8.230 nan 0.000 0.559 154 E N 1.004 121.206 120.200 0.003 0.000 2.558 154 E HA 0.228 4.578 4.350 0.001 0.000 0.205 154 E C 0.155 176.766 176.600 0.019 0.000 1.006 154 E CA -0.061 56.341 56.400 0.005 0.000 0.961 154 E CB 0.816 30.515 29.700 -0.003 0.000 1.044 154 E HN 0.529 nan 8.360 nan 0.000 0.465 155 I N -3.767 116.824 120.570 0.036 0.000 3.445 155 I HA 0.459 4.629 4.170 0.001 0.000 0.303 155 I C 0.014 176.163 176.117 0.052 0.000 1.129 155 I CA -1.154 60.171 61.300 0.042 0.000 0.989 155 I CB 1.567 39.597 38.000 0.050 0.000 1.314 155 I HN -0.366 nan 8.210 nan 0.000 0.488 156 T N 3.118 117.702 114.554 0.050 0.000 2.867 156 T HA 0.116 4.467 4.350 0.001 0.000 0.297 156 T C -1.829 172.928 174.700 0.095 0.000 0.989 156 T CA -0.322 61.813 62.100 0.057 0.000 1.159 156 T CB 0.572 69.464 68.868 0.039 0.000 0.928 156 T HN 0.502 nan 8.240 nan 0.000 0.538 157 P HA -0.165 nan 4.420 nan 0.000 0.216 157 P C 1.515 178.950 177.300 0.224 0.000 1.153 157 P CA 1.107 64.366 63.100 0.266 0.000 0.858 157 P CB 0.019 31.891 31.700 0.286 0.000 0.789 158 A N -1.021 121.859 122.820 0.101 0.000 1.948 158 A HA -0.230 4.090 4.320 0.001 0.000 0.220 158 A C 2.225 179.810 177.584 0.000 0.000 1.177 158 A CA 2.583 54.630 52.037 0.017 0.000 0.636 158 A CB -1.881 17.122 19.000 0.006 0.000 0.815 158 A HN 0.199 nan 8.150 nan 0.000 0.449 159 T N -0.391 114.181 114.554 0.030 0.000 2.812 159 T HA -0.070 4.280 4.350 0.001 0.000 0.264 159 T C 2.257 176.976 174.700 0.033 0.000 1.042 159 T CA 1.496 63.607 62.100 0.019 0.000 1.140 159 T CB -0.279 68.604 68.868 0.024 0.000 0.870 159 T HN 0.481 nan 8.240 nan 0.000 0.445 160 S N 1.377 117.133 115.700 0.093 0.000 2.368 160 S HA -0.028 4.443 4.470 0.001 0.000 0.225 160 S C 1.923 176.547 174.600 0.040 0.000 1.030 160 S CA 0.689 58.971 58.200 0.136 0.000 0.999 160 S CB -0.447 62.922 63.200 0.282 0.000 0.844 160 S HN 0.204 nan 8.310 nan 0.000 0.459 161 L N 1.717 122.895 121.223 -0.076 0.000 2.093 161 L HA -0.037 4.303 4.340 0.001 0.000 0.208 161 L C 2.271 179.016 176.870 -0.208 0.000 1.085 161 L CA 1.668 56.289 54.840 -0.364 0.000 0.755 161 L CB -0.481 41.231 42.059 -0.578 0.000 0.904 161 L HN 0.171 nan 8.230 nan 0.000 0.435 162 E N -0.437 119.691 120.200 -0.120 0.000 2.152 162 E HA -0.106 4.244 4.350 0.001 0.000 0.192 162 E C 2.090 178.651 176.600 -0.065 0.000 0.983 162 E CA 1.229 57.576 56.400 -0.087 0.000 0.818 162 E CB -0.205 29.458 29.700 -0.062 0.000 0.758 162 E HN 0.454 nan 8.360 nan 0.000 0.467 163 A N 0.596 123.390 122.820 -0.043 0.000 1.902 163 A HA -0.111 4.209 4.320 0.001 0.000 0.217 163 A C 2.283 179.850 177.584 -0.029 0.000 1.181 163 A CA 1.397 53.420 52.037 -0.023 0.000 0.623 163 A CB -0.716 18.290 19.000 0.010 0.000 0.818 163 A HN 0.346 nan 8.150 nan 0.000 0.443 164 L N -0.722 120.472 121.223 -0.048 0.000 2.056 164 L HA -0.150 4.191 4.340 0.001 0.000 0.207 164 L C 2.783 179.617 176.870 -0.060 0.000 1.078 164 L CA 1.714 56.522 54.840 -0.053 0.000 0.749 164 L CB -0.884 41.110 42.059 -0.109 0.000 0.901 164 L HN 0.360 nan 8.230 nan 0.000 0.433 165 T N -0.355 114.149 114.554 -0.083 0.000 2.737 165 T HA -0.186 4.165 4.350 0.001 0.000 0.265 165 T C 1.941 176.612 174.700 -0.049 0.000 1.038 165 T CA 1.413 63.470 62.100 -0.072 0.000 1.144 165 T CB -0.193 68.624 68.868 -0.087 0.000 0.866 165 T HN 0.206 nan 8.240 nan 0.000 0.434 166 M N 1.118 120.689 119.600 -0.047 0.000 2.080 166 M HA -0.082 4.399 4.480 0.001 0.000 0.260 166 M C 2.848 179.130 176.300 -0.030 0.000 1.068 166 M CA 1.749 57.025 55.300 -0.039 0.000 1.109 166 M CB -0.529 32.045 32.600 -0.044 0.000 1.342 166 M HN 0.323 nan 8.290 nan 0.000 0.405 167 A N 0.039 122.845 122.820 -0.024 0.000 1.902 167 A HA -0.191 4.130 4.320 0.001 0.000 0.217 167 A C 2.128 179.706 177.584 -0.010 0.000 1.181 167 A CA 1.874 53.904 52.037 -0.013 0.000 0.623 167 A CB -0.568 18.432 19.000 0.000 0.000 0.818 167 A HN 0.339 nan 8.150 nan 0.000 0.443 168 R N -0.358 120.134 120.500 -0.013 0.000 2.092 168 R HA -0.026 4.314 4.340 0.001 0.000 0.231 168 R C 1.980 178.272 176.300 -0.013 0.000 1.119 168 R CA 1.478 57.572 56.100 -0.009 0.000 0.970 168 R CB -0.450 29.841 30.300 -0.014 0.000 0.864 168 R HN 0.361 nan 8.270 nan 0.000 0.440 169 R N -0.628 119.860 120.500 -0.019 0.000 2.189 169 R HA 0.118 4.459 4.340 0.001 0.000 0.223 169 R C 1.407 177.697 176.300 -0.016 0.000 1.092 169 R CA 1.434 57.522 56.100 -0.019 0.000 0.989 169 R CB -0.025 30.261 30.300 -0.024 0.000 0.876 169 R HN 0.121 nan 8.270 nan 0.000 0.457 170 S N -1.050 114.641 115.700 -0.016 0.000 2.557 170 S HA 0.273 4.744 4.470 0.001 0.000 0.223 170 S C 0.985 175.578 174.600 -0.012 0.000 0.969 170 S CA 0.265 58.457 58.200 -0.014 0.000 0.927 170 S CB 1.011 64.201 63.200 -0.017 0.000 0.806 170 S HN 0.519 nan 8.310 nan 0.000 0.489 171 G N 1.398 110.193 108.800 -0.009 0.000 2.148 171 G HA2 -0.258 3.703 3.960 0.001 0.000 0.254 171 G HA3 -0.258 3.703 3.960 0.001 0.000 0.254 171 G C 0.114 175.011 174.900 -0.005 0.000 0.981 171 G CA 0.127 45.223 45.100 -0.006 0.000 0.670 171 G HN 0.445 nan 8.290 nan 0.000 0.528 172 V N 0.634 120.545 119.914 -0.004 0.000 2.583 172 V HA 0.345 4.465 4.120 0.001 0.000 0.287 172 V C 1.093 177.194 176.094 0.012 0.000 1.051 172 V CA -0.244 62.055 62.300 -0.001 0.000 1.010 172 V CB 1.631 33.453 31.823 -0.003 0.000 0.988 172 V HN 0.422 nan 8.190 nan 0.000 0.478 173 K N 2.937 123.347 120.400 0.016 0.000 2.368 173 K HA 0.229 4.550 4.320 0.001 0.000 0.282 173 K C 0.147 176.778 176.600 0.052 0.000 1.035 173 K CA -0.183 56.124 56.287 0.034 0.000 0.973 173 K CB 0.515 33.035 32.500 0.033 0.000 0.957 173 K HN 0.933 nan 8.250 nan 0.000 0.474 174 T N 2.429 117.026 114.554 0.071 0.000 2.771 174 T HA 0.412 4.762 4.350 0.001 0.000 0.281 174 T C -0.713 174.068 174.700 0.135 0.000 0.982 174 T CA -1.048 61.110 62.100 0.096 0.000 0.978 174 T CB 1.112 70.034 68.868 0.091 0.000 0.930 174 T HN 0.347 nan 8.240 nan 0.000 0.447 175 L N 4.551 125.859 121.223 0.143 0.000 2.345 175 L HA 0.724 5.065 4.340 0.001 0.000 0.274 175 L C -1.633 175.351 176.870 0.191 0.000 0.999 175 L CA -1.271 53.659 54.840 0.149 0.000 0.849 175 L CB 0.822 42.943 42.059 0.104 0.000 1.220 175 L HN 0.777 nan 8.230 nan 0.000 0.422 176 F N 5.386 125.340 119.950 0.007 0.000 2.482 176 F HA 0.480 5.007 4.527 0.001 0.000 0.331 176 F C -0.323 175.324 175.800 -0.254 0.000 1.115 176 F CA -0.689 57.265 58.000 -0.076 0.000 0.955 176 F CB 1.262 40.257 39.000 -0.008 0.000 1.136 176 F HN 0.648 nan 8.300 nan 0.000 0.452 177 N N 7.978 126.156 118.700 -0.869 0.000 2.626 177 N HA 0.312 5.052 4.740 0.001 0.000 0.242 177 N C -2.731 172.060 175.510 -1.198 0.000 1.005 177 N CA -1.949 50.590 53.050 -0.851 0.000 0.905 177 N CB 1.514 39.776 38.487 -0.376 0.000 1.128 177 N HN 0.258 nan 8.380 nan 0.000 0.512 178 P HA 0.154 nan 4.420 nan 0.000 0.237 178 P C -1.325 175.683 177.300 -0.486 0.000 1.788 178 P CA 0.009 62.492 63.100 -1.028 0.000 1.061 178 P CB -0.046 31.180 31.700 -0.790 0.000 1.967 179 A N 4.182 126.770 122.820 -0.386 0.000 2.381 179 A HA 0.677 4.997 4.320 0.001 0.000 0.299 179 A C -2.781 174.715 177.584 -0.145 0.000 1.049 179 A CA -2.018 49.888 52.037 -0.219 0.000 0.715 179 A CB 1.589 20.471 19.000 -0.197 0.000 1.222 179 A HN 0.103 nan 8.150 nan 0.000 0.428 180 P HA 0.324 nan 4.420 nan 0.000 0.271 180 P C 0.064 177.308 177.300 -0.094 0.000 1.218 180 P CA 0.152 63.203 63.100 -0.082 0.000 0.780 180 P CB 0.965 32.636 31.700 -0.048 0.000 0.901 181 A N 3.759 126.532 122.820 -0.078 0.000 2.425 181 A HA 0.421 4.742 4.320 0.001 0.000 0.249 181 A C 0.339 177.908 177.584 -0.025 0.000 1.084 181 A CA -0.418 51.583 52.037 -0.060 0.000 0.781 181 A CB -0.463 18.521 19.000 -0.027 0.000 1.019 181 A HN 0.475 nan 8.150 nan 0.000 0.490 182 I N 2.175 122.738 120.570 -0.012 0.000 2.378 182 I HA 0.325 4.495 4.170 0.001 0.000 0.291 182 I C 1.364 177.512 176.117 0.052 0.000 0.992 182 I CA -0.508 60.800 61.300 0.013 0.000 1.154 182 I CB 1.811 39.814 38.000 0.006 0.000 1.315 182 I HN 0.786 nan 8.210 nan 0.000 0.448 183 A N 4.351 127.202 122.820 0.052 0.000 1.917 183 A HA -0.150 4.171 4.320 0.001 0.000 0.219 183 A C 1.028 178.668 177.584 0.092 0.000 1.182 183 A CA 1.566 53.643 52.037 0.066 0.000 0.633 183 A CB -0.257 18.772 19.000 0.048 0.000 0.819 183 A HN 0.762 nan 8.150 nan 0.000 0.448 184 D N -0.073 120.381 120.400 0.091 0.000 3.163 184 D HA 0.297 4.937 4.640 0.001 0.000 0.284 184 D C -0.585 175.803 176.300 0.147 0.000 1.368 184 D CA -0.390 53.678 54.000 0.112 0.000 0.895 184 D CB 0.219 41.070 40.800 0.085 0.000 1.061 184 D HN 0.232 nan 8.370 nan 0.000 0.496 185 L N 1.847 123.178 121.223 0.180 0.000 2.499 185 L HA 0.006 4.347 4.340 0.001 0.000 0.273 185 L C 0.596 177.647 176.870 0.301 0.000 1.195 185 L CA 0.111 55.063 54.840 0.186 0.000 0.882 185 L CB 0.400 42.530 42.059 0.117 0.000 1.133 185 L HN 0.035 nan 8.230 nan 0.000 0.483 186 D N 6.881 127.495 120.400 0.357 0.000 2.586 186 D HA -0.050 4.590 4.640 0.001 0.000 0.234 186 D C -1.650 174.856 176.300 0.342 0.000 1.132 186 D CA -1.059 53.126 54.000 0.310 0.000 0.860 186 D CB 1.340 42.282 40.800 0.236 0.000 1.159 186 D HN 0.420 nan 8.370 nan 0.000 0.490 187 P HA -0.180 nan 4.420 nan 0.000 0.217 187 P C 1.190 178.656 177.300 0.276 0.000 1.148 187 P CA 1.191 64.503 63.100 0.355 0.000 0.834 187 P CB 0.175 31.978 31.700 0.171 0.000 0.783 188 Q N -2.164 117.680 119.800 0.072 0.000 2.224 188 Q HA -0.125 4.215 4.340 0.001 0.000 0.203 188 Q C 1.651 177.571 176.000 -0.133 0.000 0.970 188 Q CA 0.871 56.636 55.803 -0.062 0.000 0.865 188 Q CB -0.403 28.226 28.738 -0.182 0.000 0.922 188 Q HN 0.180 nan 8.270 nan 0.000 0.445 189 F N -0.928 118.940 119.950 -0.136 0.000 2.161 189 F HA -0.258 4.269 4.527 0.001 0.000 0.300 189 F C 1.579 177.279 175.800 -0.167 0.000 1.089 189 F CA 1.304 59.108 58.000 -0.328 0.000 1.282 189 F CB -0.443 38.268 39.000 -0.482 0.000 1.010 189 F HN 0.179 nan 8.300 nan 0.000 0.485 190 Y N -0.241 120.203 120.300 0.239 0.000 2.163 190 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 190 Y C 2.781 178.723 175.900 0.070 0.000 1.136 190 Y CA 1.569 59.736 58.100 0.112 0.000 1.147 190 Y CB -1.550 36.892 38.460 -0.030 0.000 0.987 190 Y HN 0.063 nan 8.280 nan 0.000 0.509 191 T N -2.085 112.587 114.554 0.197 0.000 3.072 191 T HA -0.034 4.316 4.350 0.001 0.000 0.266 191 T C 1.430 176.166 174.700 0.060 0.000 1.127 191 T CA 0.814 62.973 62.100 0.099 0.000 1.107 191 T CB -0.477 68.426 68.868 0.059 0.000 0.910 191 T HN 0.311 nan 8.240 nan 0.000 0.513 192 L N 0.853 122.100 121.223 0.040 0.000 2.607 192 L HA 0.304 4.645 4.340 0.001 0.000 0.228 192 L C 0.407 177.316 176.870 0.065 0.000 1.123 192 L CA -0.216 54.627 54.840 0.006 0.000 0.890 192 L CB 0.242 42.248 42.059 -0.090 0.000 1.103 192 L HN 0.118 nan 8.230 nan 0.000 0.468 193 S N 0.018 115.810 115.700 0.153 0.000 2.429 193 S HA 0.145 4.616 4.470 0.001 0.000 0.302 193 S C 0.247 174.971 174.600 0.208 0.000 1.115 193 S CA -0.717 57.631 58.200 0.248 0.000 1.095 193 S CB 1.507 65.005 63.200 0.496 0.000 0.987 193 S HN 0.105 nan 8.310 nan 0.000 0.474 194 D N 1.729 122.230 120.400 0.168 0.000 2.120 194 D HA 0.002 4.643 4.640 0.001 0.000 0.202 194 D C 0.350 176.750 176.300 0.168 0.000 0.972 194 D CA 1.115 55.197 54.000 0.137 0.000 0.837 194 D CB 0.212 41.072 40.800 0.101 0.000 0.989 194 D HN 0.312 nan 8.370 nan 0.000 0.469 195 V N 1.190 121.223 119.914 0.198 0.000 2.407 195 V HA 0.284 4.404 4.120 0.001 0.000 0.291 195 V C -0.947 175.323 176.094 0.294 0.000 1.018 195 V CA -0.902 61.527 62.300 0.215 0.000 0.842 195 V CB 1.922 33.839 31.823 0.157 0.000 0.996 195 V HN -0.071 nan 8.190 nan 0.000 0.426 196 F N 5.336 125.378 119.950 0.153 0.000 2.402 196 F HA 0.669 5.196 4.527 0.001 0.000 0.355 196 F C -0.181 175.675 175.800 0.094 0.000 1.123 196 F CA -0.370 57.723 58.000 0.156 0.000 1.021 196 F CB 1.023 40.149 39.000 0.209 0.000 1.160 196 F HN 0.596 nan 8.300 nan 0.000 0.451 197 C N 7.965 127.189 119.300 -0.127 0.000 2.346 197 C HA 0.829 5.289 4.460 0.001 0.000 0.326 197 C C -0.310 174.550 174.990 -0.215 0.000 1.224 197 C CA -0.578 58.412 59.018 -0.047 0.000 1.408 197 C CB -1.074 26.701 27.740 0.059 0.000 2.089 197 C HN 1.090 nan 8.230 nan 0.000 0.456 198 C N 5.292 124.523 119.300 -0.115 0.000 3.318 198 C HA 0.879 5.340 4.460 0.001 0.000 0.329 198 C C -0.412 174.526 174.990 -0.087 0.000 1.449 198 C CA -0.655 58.276 59.018 -0.145 0.000 1.397 198 C CB 1.176 28.830 27.740 -0.143 0.000 1.810 198 C HN 0.956 nan 8.230 nan 0.000 0.449 199 N N -0.023 118.625 118.700 -0.087 0.000 2.530 199 N HA 0.374 5.114 4.740 0.001 0.000 0.283 199 N C 0.582 176.066 175.510 -0.043 0.000 1.238 199 N CA -0.074 52.930 53.050 -0.078 0.000 0.971 199 N CB 0.154 38.591 38.487 -0.084 0.000 1.195 199 N HN 0.692 nan 8.380 nan 0.000 0.583 200 E N -0.681 119.493 120.200 -0.043 0.000 2.085 200 E HA -0.138 4.212 4.350 0.001 0.000 0.194 200 E C 1.755 178.345 176.600 -0.016 0.000 0.994 200 E CA 1.885 58.270 56.400 -0.026 0.000 0.801 200 E CB -0.802 28.878 29.700 -0.032 0.000 0.743 200 E HN 0.643 nan 8.360 nan 0.000 0.453 201 S N 0.321 116.008 115.700 -0.021 0.000 2.355 201 S HA -0.150 4.321 4.470 0.001 0.000 0.222 201 S C 2.031 176.627 174.600 -0.008 0.000 1.031 201 S CA 1.363 59.554 58.200 -0.015 0.000 0.993 201 S CB -0.280 62.907 63.200 -0.021 0.000 0.859 201 S HN 0.478 nan 8.310 nan 0.000 0.453 202 E N 1.615 121.805 120.200 -0.016 0.000 2.077 202 E HA -0.083 4.268 4.350 0.001 0.000 0.193 202 E C 2.311 178.934 176.600 0.038 0.000 0.989 202 E CA 1.069 57.465 56.400 -0.008 0.000 0.800 202 E CB -0.302 29.368 29.700 -0.050 0.000 0.746 202 E HN 0.497 nan 8.360 nan 0.000 0.452 203 A N 1.279 124.127 122.820 0.046 0.000 1.940 203 A HA -0.270 4.050 4.320 0.001 0.000 0.219 203 A C 1.931 179.548 177.584 0.054 0.000 1.176 203 A CA 1.610 53.692 52.037 0.075 0.000 0.631 203 A CB -0.422 18.614 19.000 0.059 0.000 0.814 203 A HN 0.190 nan 8.150 nan 0.000 0.446 204 E N -0.392 119.826 120.200 0.030 0.000 2.072 204 E HA -0.138 4.213 4.350 0.001 0.000 0.191 204 E C 1.901 178.519 176.600 0.030 0.000 0.985 204 E CA 1.198 57.611 56.400 0.022 0.000 0.801 204 E CB -0.275 29.431 29.700 0.009 0.000 0.750 204 E HN 0.707 nan 8.360 nan 0.000 0.452 205 I N 0.966 121.556 120.570 0.033 0.000 2.226 205 I HA -0.273 3.897 4.170 0.001 0.000 0.245 205 I C 2.309 178.464 176.117 0.063 0.000 1.100 205 I CA 1.024 62.347 61.300 0.038 0.000 1.374 205 I CB -0.158 37.859 38.000 0.028 0.000 1.057 205 I HN 0.109 nan 8.210 nan 0.000 0.413 206 L N 0.004 121.282 121.223 0.093 0.000 2.109 206 L HA -0.146 4.195 4.340 0.001 0.000 0.207 206 L C 2.582 179.514 176.870 0.103 0.000 1.086 206 L CA 1.838 56.765 54.840 0.145 0.000 0.760 206 L CB -0.690 41.513 42.059 0.239 0.000 0.910 206 L HN 0.421 nan 8.230 nan 0.000 0.437 207 T N -5.095 109.499 114.554 0.066 0.000 2.990 207 T HA 0.243 4.593 4.350 0.001 0.000 0.249 207 T C 1.511 176.223 174.700 0.019 0.000 1.039 207 T CA 0.540 62.657 62.100 0.029 0.000 1.036 207 T CB 0.787 69.665 68.868 0.018 0.000 0.994 207 T HN 0.374 nan 8.240 nan 0.000 0.489 208 G N 1.429 110.243 108.800 0.024 0.000 2.159 208 G HA2 -0.200 3.760 3.960 0.001 0.000 0.256 208 G HA3 -0.200 3.760 3.960 0.001 0.000 0.256 208 G C -0.085 174.820 174.900 0.008 0.000 0.977 208 G CA 0.352 45.461 45.100 0.015 0.000 0.652 208 G HN 0.645 nan 8.290 nan 0.000 0.531 209 L N 0.835 122.063 121.223 0.007 0.000 2.379 209 L HA 0.547 4.888 4.340 0.001 0.000 0.269 209 L C 0.773 177.644 176.870 0.001 0.000 1.084 209 L CA -0.682 54.159 54.840 0.002 0.000 0.802 209 L CB 1.381 43.439 42.059 -0.001 0.000 1.175 209 L HN 0.071 nan 8.230 nan 0.000 0.448 210 T N 1.687 116.239 114.554 -0.003 0.000 2.780 210 T HA 0.299 4.650 4.350 0.001 0.000 0.294 210 T C -0.121 174.573 174.700 -0.010 0.000 0.949 210 T CA -0.315 61.782 62.100 -0.006 0.000 1.074 210 T CB 0.885 69.749 68.868 -0.007 0.000 0.910 210 T HN 0.217 nan 8.240 nan 0.000 0.501 211 V N 3.610 123.517 119.914 -0.011 0.000 2.266 211 V HA 0.523 4.643 4.120 0.001 0.000 0.271 211 V C 0.996 177.076 176.094 -0.024 0.000 1.032 211 V CA -0.597 61.692 62.300 -0.018 0.000 0.806 211 V CB 1.035 32.850 31.823 -0.014 0.000 1.052 211 V HN 1.092 nan 8.190 nan 0.000 0.449 212 G N 2.414 111.197 108.800 -0.028 0.000 3.735 212 G HA2 0.496 4.456 3.960 0.001 0.000 0.283 212 G HA3 0.496 4.456 3.960 0.001 0.000 0.283 212 G C 0.181 175.057 174.900 -0.040 0.000 1.007 212 G CA 0.596 45.678 45.100 -0.030 0.000 0.821 212 G HN 0.775 nan 8.290 nan 0.000 0.505 213 S N -2.311 113.357 115.700 -0.054 0.000 2.636 213 S HA 0.654 5.124 4.470 0.001 0.000 0.268 213 S C 0.915 175.447 174.600 -0.113 0.000 1.159 213 S CA 0.262 58.415 58.200 -0.080 0.000 0.815 213 S CB 1.128 64.287 63.200 -0.069 0.000 1.130 213 S HN 0.627 nan 8.310 nan 0.000 0.471 214 A N 0.617 123.323 122.820 -0.191 0.000 1.968 214 A HA 0.428 4.748 4.320 0.001 0.000 0.217 214 A C 2.226 179.719 177.584 -0.151 0.000 1.169 214 A CA 1.646 53.526 52.037 -0.262 0.000 0.638 214 A CB -1.478 17.138 19.000 -0.640 0.000 0.812 214 A HN 1.557 nan 8.150 nan 0.000 0.446 215 A N 0.160 122.912 122.820 -0.114 0.000 1.969 215 A HA -0.126 4.194 4.320 0.001 0.000 0.218 215 A C 1.694 179.251 177.584 -0.045 0.000 1.169 215 A CA 1.793 53.791 52.037 -0.064 0.000 0.635 215 A CB -0.452 18.518 19.000 -0.049 0.000 0.810 215 A HN 0.431 nan 8.150 nan 0.000 0.445 216 D N 0.244 120.615 120.400 -0.048 0.000 2.117 216 D HA -0.019 4.622 4.640 0.001 0.000 0.198 216 D C 2.232 178.515 176.300 -0.028 0.000 0.982 216 D CA 1.526 55.506 54.000 -0.033 0.000 0.828 216 D CB -0.475 40.305 40.800 -0.032 0.000 0.967 216 D HN 0.399 nan 8.370 nan 0.000 0.464 217 A N 0.723 123.521 122.820 -0.037 0.000 1.933 217 A HA -0.039 4.281 4.320 0.001 0.000 0.218 217 A C 2.359 179.938 177.584 -0.009 0.000 1.175 217 A CA 2.075 54.099 52.037 -0.022 0.000 0.628 217 A CB -1.112 17.868 19.000 -0.034 0.000 0.814 217 A HN 0.305 nan 8.150 nan 0.000 0.444 218 G N -0.421 108.369 108.800 -0.017 0.000 2.418 218 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 218 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 218 G C 1.423 176.321 174.900 -0.004 0.000 1.158 218 G CA 0.981 46.079 45.100 -0.004 0.000 0.771 218 G HN 0.662 nan 8.290 nan 0.000 0.545 219 E N 0.534 120.728 120.200 -0.010 0.000 2.051 219 E HA -0.097 4.254 4.350 0.001 0.000 0.192 219 E C 2.944 179.538 176.600 -0.010 0.000 0.991 219 E CA 0.908 57.301 56.400 -0.011 0.000 0.799 219 E CB -0.208 29.484 29.700 -0.013 0.000 0.748 219 E HN 0.417 nan 8.360 nan 0.000 0.449 220 A N 1.374 124.192 122.820 -0.004 0.000 1.930 220 A HA -0.032 4.289 4.320 0.001 0.000 0.217 220 A C 2.366 179.955 177.584 0.008 0.000 1.175 220 A CA 1.454 53.493 52.037 0.003 0.000 0.627 220 A CB -0.461 18.547 19.000 0.014 0.000 0.815 220 A HN 0.281 nan 8.150 nan 0.000 0.443 221 A N -0.551 122.278 122.820 0.016 0.000 1.933 221 A HA -0.027 4.294 4.320 0.001 0.000 0.218 221 A C 2.088 179.670 177.584 -0.004 0.000 1.175 221 A CA 1.655 53.707 52.037 0.025 0.000 0.628 221 A CB -0.522 18.502 19.000 0.039 0.000 0.814 221 A HN 0.565 nan 8.150 nan 0.000 0.444 222 L N -0.263 120.953 121.223 -0.012 0.000 2.093 222 L HA -0.086 4.254 4.340 0.001 0.000 0.208 222 L C 2.411 179.249 176.870 -0.053 0.000 1.085 222 L CA 1.582 56.407 54.840 -0.025 0.000 0.755 222 L CB -0.383 41.664 42.059 -0.019 0.000 0.904 222 L HN 0.161 nan 8.230 nan 0.000 0.435 223 V N -0.348 119.531 119.914 -0.059 0.000 2.287 223 V HA -0.325 3.796 4.120 0.001 0.000 0.248 223 V C 2.498 178.495 176.094 -0.162 0.000 1.053 223 V CA 2.119 64.363 62.300 -0.093 0.000 1.027 223 V CB -0.559 31.220 31.823 -0.073 0.000 0.646 223 V HN 0.419 nan 8.190 nan 0.000 0.447 224 L N -0.967 120.166 121.223 -0.149 0.000 2.083 224 L HA -0.187 4.153 4.340 0.001 0.000 0.209 224 L C 2.435 179.158 176.870 -0.244 0.000 1.083 224 L CA 1.217 55.906 54.840 -0.252 0.000 0.752 224 L CB -0.577 41.379 42.059 -0.171 0.000 0.899 224 L HN 0.325 nan 8.230 nan 0.000 0.433 225 L N -0.180 120.966 121.223 -0.128 0.000 2.093 225 L HA -0.162 4.179 4.340 0.001 0.000 0.208 225 L C 2.552 179.368 176.870 -0.089 0.000 1.085 225 L CA 1.674 56.467 54.840 -0.078 0.000 0.755 225 L CB -0.431 41.609 42.059 -0.031 0.000 0.904 225 L HN 0.065 nan 8.230 nan 0.000 0.435 226 K N -0.321 120.014 120.400 -0.108 0.000 2.211 226 K HA -0.072 4.248 4.320 0.001 0.000 0.203 226 K C 2.049 178.567 176.600 -0.136 0.000 1.050 226 K CA 0.905 57.133 56.287 -0.100 0.000 0.945 226 K CB -0.159 32.286 32.500 -0.092 0.000 0.732 226 K HN 0.413 nan 8.250 nan 0.000 0.451 227 R N -0.520 119.841 120.500 -0.232 0.000 2.280 227 R HA -0.043 4.298 4.340 0.001 0.000 0.207 227 R C 1.174 177.386 176.300 -0.148 0.000 1.043 227 R CA 0.789 56.699 56.100 -0.316 0.000 1.006 227 R CB 0.194 30.014 30.300 -0.800 0.000 0.885 227 R HN 0.396 nan 8.270 nan 0.000 0.467 228 G N -0.344 108.411 108.800 -0.075 0.000 2.318 228 G HA2 -0.201 3.760 3.960 0.001 0.000 0.172 228 G HA3 -0.201 3.760 3.960 0.001 0.000 0.172 228 G C 0.217 175.147 174.900 0.051 0.000 1.002 228 G CA -0.537 44.570 45.100 0.011 0.000 0.697 228 G HN 0.251 nan 8.290 nan 0.000 0.483 229 C N 1.935 121.259 119.300 0.040 0.000 2.679 229 C HA 0.401 4.861 4.460 0.001 0.000 0.417 229 C C 1.958 176.993 174.990 0.076 0.000 1.302 229 C CA -0.028 59.041 59.018 0.086 0.000 1.973 229 C CB 1.222 28.994 27.740 0.052 0.000 2.715 229 C HN 0.517 nan 8.230 nan 0.000 0.628 230 Q N 0.864 120.726 119.800 0.104 0.000 2.089 230 Q HA 0.106 4.446 4.340 0.001 0.000 0.195 230 Q C 0.330 176.382 176.000 0.086 0.000 0.963 230 Q CA 1.124 56.976 55.803 0.082 0.000 0.834 230 Q CB -0.066 28.721 28.738 0.081 0.000 0.906 230 Q HN 0.673 nan 8.270 nan 0.000 0.452 231 V N 0.791 120.778 119.914 0.121 0.000 2.656 231 V HA 0.407 4.527 4.120 0.001 0.000 0.307 231 V C -0.572 175.628 176.094 0.177 0.000 1.051 231 V CA -0.740 61.637 62.300 0.127 0.000 0.893 231 V CB 2.407 34.305 31.823 0.125 0.000 0.999 231 V HN -0.180 nan 8.190 nan 0.000 0.426 232 V N 5.896 125.903 119.914 0.155 0.000 2.487 232 V HA 0.579 4.699 4.120 0.001 0.000 0.298 232 V C -0.488 175.711 176.094 0.175 0.000 1.028 232 V CA -0.396 62.025 62.300 0.202 0.000 0.860 232 V CB 1.825 33.735 31.823 0.144 0.000 0.991 232 V HN 0.697 nan 8.190 nan 0.000 0.427 233 I N 5.629 126.320 120.570 0.201 0.000 2.436 233 I HA 0.530 4.701 4.170 0.001 0.000 0.289 233 I C -0.710 175.471 176.117 0.108 0.000 1.010 233 I CA -0.393 60.999 61.300 0.153 0.000 1.098 233 I CB 2.071 40.194 38.000 0.205 0.000 1.266 233 I HN 0.398 nan 8.210 nan 0.000 0.434 234 I N 5.189 125.792 120.570 0.054 0.000 2.355 234 I HA 0.251 4.421 4.170 0.001 0.000 0.288 234 I C 0.323 176.394 176.117 -0.077 0.000 0.999 234 I CA -0.513 60.790 61.300 0.005 0.000 1.163 234 I CB 1.996 40.010 38.000 0.023 0.000 1.316 234 I HN 0.592 nan 8.210 nan 0.000 0.454 235 T N 4.633 119.089 114.554 -0.163 0.000 2.897 235 T HA 0.487 4.838 4.350 0.001 0.000 0.294 235 T C 0.225 174.834 174.700 -0.151 0.000 1.004 235 T CA -0.522 61.418 62.100 -0.268 0.000 1.106 235 T CB 1.243 69.840 68.868 -0.452 0.000 0.949 235 T HN 0.481 nan 8.240 nan 0.000 0.520 236 L N 2.436 123.585 121.223 -0.124 0.000 3.218 236 L HA 0.425 4.765 4.340 0.001 0.000 0.279 236 L C 1.613 178.452 176.870 -0.051 0.000 1.287 236 L CA -0.464 54.337 54.840 -0.065 0.000 1.024 236 L CB -0.694 41.348 42.059 -0.029 0.000 1.409 236 L HN 1.212 nan 8.230 nan 0.000 0.580 237 G N 1.495 110.251 108.800 -0.073 0.000 2.622 237 G HA2 -0.445 3.516 3.960 0.001 0.000 0.307 237 G HA3 -0.445 3.516 3.960 0.001 0.000 0.307 237 G C 0.967 175.848 174.900 -0.032 0.000 1.226 237 G CA 0.571 45.641 45.100 -0.049 0.000 0.997 237 G HN 0.385 nan 8.290 nan 0.000 0.551 238 A N -1.061 121.750 122.820 -0.015 0.000 2.121 238 A HA 0.296 4.616 4.320 0.001 0.000 0.218 238 A C 2.131 179.728 177.584 0.021 0.000 1.154 238 A CA 2.290 54.326 52.037 -0.002 0.000 0.679 238 A CB -0.330 18.669 19.000 -0.002 0.000 0.795 238 A HN 1.012 nan 8.150 nan 0.000 0.458 239 E N -1.497 118.727 120.200 0.041 0.000 2.502 239 E HA 0.344 4.695 4.350 0.001 0.000 0.194 239 E C 1.360 178.081 176.600 0.200 0.000 1.062 239 E CA 0.701 57.178 56.400 0.128 0.000 0.867 239 E CB -0.583 29.174 29.700 0.094 0.000 0.888 239 E HN 1.235 nan 8.360 nan 0.000 0.510 240 G N 0.166 109.005 108.800 0.066 0.000 2.833 240 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 240 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 240 G C 0.362 175.254 174.900 -0.015 0.000 1.412 240 G CA 0.196 45.311 45.100 0.025 0.000 0.986 240 G HN 1.293 nan 8.290 nan 0.000 0.556 241 C N -1.943 117.391 119.300 0.057 0.000 3.312 241 C HA 0.863 5.323 4.460 0.001 0.000 0.332 241 C C -0.492 174.586 174.990 0.147 0.000 1.340 241 C CA -0.096 58.937 59.018 0.025 0.000 1.265 241 C CB 1.283 28.971 27.740 -0.087 0.000 1.563 241 C HN 2.204 nan 8.230 nan 0.000 0.471 242 V N 1.449 121.422 119.914 0.099 0.000 2.604 242 V HA 0.894 5.015 4.120 0.001 0.000 0.305 242 V C -0.791 175.357 176.094 0.091 0.000 1.043 242 V CA -0.220 62.147 62.300 0.111 0.000 0.888 242 V CB 1.654 33.516 31.823 0.064 0.000 0.995 242 V HN 1.558 nan 8.190 nan 0.000 0.429 243 V N 7.434 127.403 119.914 0.092 0.000 2.789 243 V HA 0.774 4.894 4.120 0.001 0.000 0.311 243 V C -1.469 174.669 176.094 0.072 0.000 1.073 243 V CA -0.432 61.922 62.300 0.091 0.000 0.921 243 V CB 1.958 33.841 31.823 0.100 0.000 1.009 243 V HN 0.881 nan 8.190 nan 0.000 0.426 244 L N 5.007 126.273 121.223 0.072 0.000 2.350 244 L HA 0.920 5.260 4.340 0.001 0.000 0.260 244 L C -0.093 176.813 176.870 0.060 0.000 1.015 244 L CA 0.017 54.891 54.840 0.055 0.000 0.821 244 L CB 2.363 44.447 42.059 0.043 0.000 1.370 244 L HN 0.922 nan 8.230 nan 0.000 0.416 245 S N -0.917 114.811 115.700 0.047 0.000 2.685 245 S HA 0.455 4.925 4.470 0.001 0.000 0.282 245 S C 0.054 174.674 174.600 0.033 0.000 1.159 245 S CA -0.770 57.458 58.200 0.047 0.000 0.833 245 S CB 1.688 64.917 63.200 0.049 0.000 1.151 245 S HN 0.466 nan 8.310 nan 0.000 0.485 246 Q N 0.906 120.725 119.800 0.032 0.000 2.167 246 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 246 Q C 2.202 178.213 176.000 0.019 0.000 0.970 246 Q CA 2.289 58.105 55.803 0.022 0.000 0.855 246 Q CB -0.819 27.932 28.738 0.023 0.000 0.911 246 Q HN 1.005 nan 8.270 nan 0.000 0.438 247 T N -2.176 112.392 114.554 0.022 0.000 2.937 247 T HA 0.029 4.380 4.350 0.001 0.000 0.260 247 T C 0.969 175.679 174.700 0.017 0.000 1.051 247 T CA 1.215 63.326 62.100 0.018 0.000 1.141 247 T CB 0.014 68.893 68.868 0.019 0.000 0.879 247 T HN 0.252 nan 8.240 nan 0.000 0.459 248 E N 2.255 122.468 120.200 0.021 0.000 3.037 248 E HA 0.458 4.809 4.350 0.001 0.000 0.220 248 E C -2.201 174.412 176.600 0.022 0.000 1.142 248 E CA -2.021 54.391 56.400 0.020 0.000 0.888 248 E CB 0.690 30.403 29.700 0.021 0.000 1.329 248 E HN 0.466 nan 8.360 nan 0.000 0.409 249 P HA -0.040 nan 4.420 nan 0.000 0.242 249 P C 0.212 177.521 177.300 0.016 0.000 1.197 249 P CA 0.311 63.421 63.100 0.016 0.000 0.765 249 P CB 0.173 31.879 31.700 0.009 0.000 0.936 250 E N 2.007 122.217 120.200 0.017 0.000 2.299 250 E HA 0.171 4.522 4.350 0.001 0.000 0.272 250 E C -2.055 174.560 176.600 0.025 0.000 1.043 250 E CA -2.355 54.055 56.400 0.017 0.000 0.895 250 E CB 0.324 30.033 29.700 0.016 0.000 1.011 250 E HN 0.091 nan 8.360 nan 0.000 0.432 251 P HA 0.024 nan 4.420 nan 0.000 0.268 251 P C -1.445 175.884 177.300 0.048 0.000 1.205 251 P CA 0.160 63.282 63.100 0.036 0.000 0.771 251 P CB 0.345 32.062 31.700 0.028 0.000 0.858 252 K N 1.478 121.916 120.400 0.063 0.000 2.463 252 K HA 0.360 4.680 4.320 0.001 0.000 0.255 252 K C -0.824 175.849 176.600 0.122 0.000 0.942 252 K CA -0.735 55.598 56.287 0.077 0.000 0.814 252 K CB 1.378 33.909 32.500 0.051 0.000 1.122 252 K HN 0.502 nan 8.250 nan 0.000 0.425 253 H N 4.479 123.557 119.070 0.013 0.000 2.646 253 H HA 0.258 4.815 4.556 0.001 0.000 0.325 253 H C -0.916 174.421 175.328 0.015 0.000 1.075 253 H CA -0.527 55.528 56.048 0.011 0.000 1.421 253 H CB 0.732 30.497 29.762 0.005 0.000 1.461 253 H HN 0.589 nan 8.280 nan 0.000 0.525 254 I N 8.645 129.126 120.570 -0.148 0.000 2.437 254 I HA 0.207 4.377 4.170 0.001 0.000 0.279 254 I C -2.298 173.652 176.117 -0.279 0.000 1.028 254 I CA -2.134 59.062 61.300 -0.174 0.000 1.142 254 I CB 1.641 39.631 38.000 -0.018 0.000 1.266 254 I HN 0.482 nan 8.210 nan 0.000 0.461 255 P HA 0.113 nan 4.420 nan 0.000 0.272 255 P C -0.125 177.126 177.300 -0.081 0.000 1.230 255 P CA -0.085 62.860 63.100 -0.258 0.000 0.788 255 P CB 0.817 32.390 31.700 -0.211 0.000 0.949 256 T N -0.952 113.584 114.554 -0.030 0.000 2.919 256 T HA 0.575 4.925 4.350 0.001 0.000 0.282 256 T C -0.594 174.109 174.700 0.005 0.000 1.020 256 T CA -0.415 61.691 62.100 0.010 0.000 0.994 256 T CB 0.299 69.177 68.868 0.017 0.000 1.180 256 T HN 0.359 nan 8.240 nan 0.000 0.566 257 E N 0.403 120.604 120.200 0.001 0.000 2.290 257 E HA 0.515 4.866 4.350 0.001 0.000 0.277 257 E C 0.218 176.803 176.600 -0.026 0.000 1.035 257 E CA -0.392 56.003 56.400 -0.010 0.000 0.873 257 E CB -0.417 29.256 29.700 -0.047 0.000 1.029 257 E HN 0.939 nan 8.360 nan 0.000 0.419 258 K N 1.445 121.838 120.400 -0.012 0.000 2.351 258 K HA 0.522 4.842 4.320 0.001 0.000 0.287 258 K C -0.329 176.258 176.600 -0.021 0.000 1.068 258 K CA 0.206 56.486 56.287 -0.012 0.000 0.998 258 K CB 0.580 33.079 32.500 -0.002 0.000 0.968 258 K HN 0.872 nan 8.250 nan 0.000 0.464 259 V N 2.640 122.537 119.914 -0.029 0.000 3.007 259 V HA 0.439 4.560 4.120 0.001 0.000 0.311 259 V C -0.899 175.179 176.094 -0.028 0.000 1.120 259 V CA -1.146 61.132 62.300 -0.037 0.000 0.980 259 V CB 2.398 34.179 31.823 -0.069 0.000 1.033 259 V HN 0.900 nan 8.190 nan 0.000 0.429 260 K N 3.590 123.976 120.400 -0.024 0.000 2.316 260 K HA 0.597 4.917 4.320 0.001 0.000 0.289 260 K C -0.073 176.515 176.600 -0.020 0.000 1.070 260 K CA -0.014 56.263 56.287 -0.018 0.000 0.928 260 K CB 1.268 33.760 32.500 -0.014 0.000 1.039 260 K HN 0.786 nan 8.250 nan 0.000 0.480 261 A N 3.204 126.014 122.820 -0.016 0.000 2.366 261 A HA 0.179 4.499 4.320 0.001 0.000 0.272 261 A C 1.010 178.588 177.584 -0.010 0.000 1.135 261 A CA -0.543 51.486 52.037 -0.014 0.000 0.804 261 A CB 0.574 19.567 19.000 -0.011 0.000 1.064 261 A HN 0.594 nan 8.150 nan 0.000 0.499 262 V N 1.504 121.412 119.914 -0.010 0.000 2.672 262 V HA 0.123 4.243 4.120 0.001 0.000 0.242 262 V C 0.257 176.348 176.094 -0.005 0.000 1.059 262 V CA 1.751 64.045 62.300 -0.009 0.000 1.081 262 V CB -0.153 31.662 31.823 -0.013 0.000 0.752 262 V HN 0.948 nan 8.190 nan 0.000 0.472 263 D N -1.002 119.396 120.400 -0.003 0.000 2.548 263 D HA 0.127 4.767 4.640 0.001 0.000 0.214 263 D C 0.577 176.883 176.300 0.009 0.000 1.345 263 D CA 0.469 54.470 54.000 0.002 0.000 0.945 263 D CB 1.494 42.292 40.800 -0.002 0.000 1.499 263 D HN 0.180 nan 8.370 nan 0.000 0.579 264 T N -0.224 114.337 114.554 0.011 0.000 3.100 264 T HA 0.100 4.450 4.350 0.001 0.000 0.253 264 T C 0.737 175.456 174.700 0.031 0.000 1.118 264 T CA 0.121 62.232 62.100 0.018 0.000 1.058 264 T CB -0.382 68.490 68.868 0.006 0.000 0.953 264 T HN 0.324 nan 8.240 nan 0.000 0.515 265 T N 2.545 117.115 114.554 0.026 0.000 2.871 265 T HA 0.405 4.756 4.350 0.001 0.000 0.296 265 T C 1.463 176.204 174.700 0.069 0.000 0.998 265 T CA 0.757 62.877 62.100 0.032 0.000 1.162 265 T CB 0.000 68.877 68.868 0.015 0.000 0.947 265 T HN 0.787 nan 8.240 nan 0.000 0.536 266 G N 2.116 110.972 108.800 0.093 0.000 2.143 266 G HA2 -0.204 3.757 3.960 0.001 0.000 0.249 266 G HA3 -0.204 3.757 3.960 0.001 0.000 0.249 266 G C 1.026 176.069 174.900 0.237 0.000 0.981 266 G CA 0.210 45.422 45.100 0.188 0.000 0.665 266 G HN 1.043 nan 8.290 nan 0.000 0.528 267 A N 0.017 122.920 122.820 0.137 0.000 1.930 267 A HA 0.360 4.680 4.320 0.001 0.000 0.217 267 A C 2.724 180.357 177.584 0.082 0.000 1.175 267 A CA 2.172 54.273 52.037 0.106 0.000 0.627 267 A CB -0.821 18.213 19.000 0.056 0.000 0.815 267 A HN 1.559 nan 8.150 nan 0.000 0.443 268 G N -0.121 108.711 108.800 0.054 0.000 2.402 268 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 268 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 268 G C 1.108 176.058 174.900 0.084 0.000 1.162 268 G CA 1.150 46.278 45.100 0.047 0.000 0.777 268 G HN 0.454 nan 8.290 nan 0.000 0.539 269 D N 0.392 120.826 120.400 0.057 0.000 2.144 269 D HA -0.097 4.543 4.640 0.001 0.000 0.199 269 D C 2.638 178.861 176.300 -0.129 0.000 0.984 269 D CA 1.282 55.296 54.000 0.022 0.000 0.834 269 D CB -0.291 40.573 40.800 0.107 0.000 0.955 269 D HN 0.306 nan 8.370 nan 0.000 0.465 270 S N -0.436 115.110 115.700 -0.257 0.000 2.368 270 S HA -0.167 4.304 4.470 0.001 0.000 0.225 270 S C 1.858 176.367 174.600 -0.151 0.000 1.030 270 S CA 0.587 58.502 58.200 -0.475 0.000 0.999 270 S CB -0.432 62.518 63.200 -0.415 0.000 0.844 270 S HN 0.226 nan 8.310 nan 0.000 0.459 271 F N 1.876 121.753 119.950 -0.121 0.000 2.075 271 F HA -0.080 4.447 4.527 0.001 0.000 0.297 271 F C 2.166 177.952 175.800 -0.023 0.000 1.113 271 F CA 1.836 59.810 58.000 -0.044 0.000 1.218 271 F CB -0.542 38.443 39.000 -0.025 0.000 0.984 271 F HN 0.062 nan 8.300 nan 0.000 0.472 272 V N 0.317 120.310 119.914 0.133 0.000 2.343 272 V HA -0.239 3.882 4.120 0.001 0.000 0.247 272 V C 2.726 178.804 176.094 -0.027 0.000 1.051 272 V CA 1.946 64.278 62.300 0.052 0.000 1.036 272 V CB -1.625 30.237 31.823 0.064 0.000 0.654 272 V HN 0.566 nan 8.190 nan 0.000 0.451 273 G N -0.460 108.304 108.800 -0.060 0.000 2.418 273 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 273 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 273 G C 1.771 176.639 174.900 -0.053 0.000 1.158 273 G CA 1.104 46.165 45.100 -0.065 0.000 0.771 273 G HN 0.605 nan 8.290 nan 0.000 0.545 274 A N 0.510 123.267 122.820 -0.105 0.000 1.858 274 A HA 0.045 4.365 4.320 0.001 0.000 0.216 274 A C 2.363 179.985 177.584 0.063 0.000 1.190 274 A CA 1.713 53.717 52.037 -0.055 0.000 0.617 274 A CB -0.587 18.373 19.000 -0.066 0.000 0.827 274 A HN 0.427 nan 8.150 nan 0.000 0.443 275 L N -0.054 121.127 121.223 -0.069 0.000 2.042 275 L HA -0.142 4.198 4.340 0.001 0.000 0.210 275 L C 2.709 179.635 176.870 0.094 0.000 1.076 275 L CA 2.227 57.061 54.840 -0.009 0.000 0.749 275 L CB -0.965 40.991 42.059 -0.171 0.000 0.893 275 L HN 0.392 nan 8.230 nan 0.000 0.432 276 A N -0.748 122.118 122.820 0.076 0.000 1.873 276 A HA -0.327 3.993 4.320 0.001 0.000 0.218 276 A C 2.313 179.994 177.584 0.162 0.000 1.193 276 A CA 2.138 54.240 52.037 0.108 0.000 0.629 276 A CB -1.354 17.704 19.000 0.097 0.000 0.826 276 A HN 0.580 nan 8.150 nan 0.000 0.447 277 F N -0.587 119.373 119.950 0.016 0.000 2.095 277 F HA -0.238 4.289 4.527 0.001 0.000 0.298 277 F C 2.066 177.920 175.800 0.090 0.000 1.104 277 F CA 1.970 59.986 58.000 0.026 0.000 1.232 277 F CB -0.472 38.402 39.000 -0.210 0.000 0.987 277 F HN 0.298 nan 8.300 nan 0.000 0.475 278 Y N 0.179 120.507 120.300 0.047 0.000 2.314 278 Y HA -0.076 4.474 4.550 0.001 0.000 0.293 278 Y C 2.292 178.204 175.900 0.021 0.000 1.129 278 Y CA 1.189 59.268 58.100 -0.036 0.000 1.201 278 Y CB -0.776 37.656 38.460 -0.047 0.000 0.999 278 Y HN 0.086 nan 8.280 nan 0.000 0.541 279 L N -1.074 120.241 121.223 0.154 0.000 2.093 279 L HA -0.195 4.145 4.340 0.001 0.000 0.208 279 L C 2.545 179.432 176.870 0.027 0.000 1.085 279 L CA 1.253 56.147 54.840 0.090 0.000 0.755 279 L CB -0.604 41.501 42.059 0.077 0.000 0.904 279 L HN 0.207 nan 8.230 nan 0.000 0.435 280 A N -1.535 121.282 122.820 -0.005 0.000 1.935 280 A HA -0.107 4.213 4.320 0.001 0.000 0.214 280 A C 1.735 179.105 177.584 -0.356 0.000 1.178 280 A CA 1.054 52.996 52.037 -0.159 0.000 0.640 280 A CB -0.351 18.556 19.000 -0.155 0.000 0.825 280 A HN 0.405 nan 8.150 nan 0.000 0.447 281 Y N -3.583 116.596 120.300 -0.202 0.000 2.462 281 Y HA 0.240 4.791 4.550 0.001 0.000 0.253 281 Y C 0.035 175.704 175.900 -0.386 0.000 1.095 281 Y CA 0.220 58.132 58.100 -0.315 0.000 1.283 281 Y CB 0.577 38.731 38.460 -0.511 0.000 1.138 281 Y HN 0.314 nan 8.280 nan 0.000 0.522 282 Y N 0.312 120.597 120.300 -0.026 0.000 2.517 282 Y HA 0.290 4.841 4.550 0.001 0.000 0.330 282 Y C -1.927 173.985 175.900 0.020 0.000 0.917 282 Y CA -2.664 55.458 58.100 0.036 0.000 1.131 282 Y CB 0.403 38.950 38.460 0.144 0.000 1.175 282 Y HN -0.039 nan 8.280 nan 0.000 0.620 283 P HA -0.094 nan 4.420 nan 0.000 0.219 283 P C 0.424 177.751 177.300 0.045 0.000 1.150 283 P CA 1.286 64.411 63.100 0.043 0.000 0.814 283 P CB 0.500 32.194 31.700 -0.009 0.000 0.787 284 N N -0.153 118.571 118.700 0.039 0.000 2.471 284 N HA 0.116 4.856 4.740 0.001 0.000 0.205 284 N C 0.381 175.925 175.510 0.057 0.000 1.251 284 N CA 0.317 53.388 53.050 0.036 0.000 0.843 284 N CB -0.601 37.897 38.487 0.017 0.000 1.044 284 N HN 0.285 nan 8.380 nan 0.000 0.461 285 L N -0.261 121.010 121.223 0.080 0.000 2.352 285 L HA 0.388 4.729 4.340 0.001 0.000 0.269 285 L C 0.728 177.608 176.870 0.016 0.000 1.034 285 L CA -0.930 53.940 54.840 0.050 0.000 0.806 285 L CB 1.299 43.385 42.059 0.045 0.000 1.244 285 L HN 0.028 nan 8.230 nan 0.000 0.447 286 S N 0.684 116.378 115.700 -0.009 0.000 2.580 286 S HA 0.143 4.613 4.470 0.001 0.000 0.274 286 S C 0.779 175.365 174.600 -0.023 0.000 1.329 286 S CA -0.648 57.546 58.200 -0.010 0.000 1.036 286 S CB 1.257 64.449 63.200 -0.014 0.000 0.919 286 S HN 0.554 nan 8.310 nan 0.000 0.515 287 L N 2.389 123.610 121.223 -0.004 0.000 2.042 287 L HA -0.067 4.273 4.340 0.001 0.000 0.210 287 L C 2.755 179.615 176.870 -0.016 0.000 1.076 287 L CA 2.143 56.983 54.840 0.000 0.000 0.749 287 L CB -1.155 40.921 42.059 0.029 0.000 0.893 287 L HN 0.884 nan 8.230 nan 0.000 0.432 288 E N -1.269 118.923 120.200 -0.014 0.000 2.118 288 E HA -0.279 4.072 4.350 0.001 0.000 0.195 288 E C 1.848 178.412 176.600 -0.060 0.000 0.992 288 E CA 1.140 57.528 56.400 -0.019 0.000 0.804 288 E CB -0.815 28.876 29.700 -0.014 0.000 0.741 288 E HN 0.702 nan 8.360 nan 0.000 0.458 289 D N 0.040 120.385 120.400 -0.092 0.000 2.097 289 D HA -0.070 4.570 4.640 0.001 0.000 0.197 289 D C 2.003 178.138 176.300 -0.274 0.000 0.984 289 D CA 1.279 55.183 54.000 -0.160 0.000 0.826 289 D CB -0.295 40.417 40.800 -0.147 0.000 0.973 289 D HN 0.269 nan 8.370 nan 0.000 0.460 290 M N -0.318 119.119 119.600 -0.272 0.000 2.108 290 M HA -0.165 4.316 4.480 0.001 0.000 0.261 290 M C 2.341 178.460 176.300 -0.302 0.000 1.066 290 M CA 1.147 56.211 55.300 -0.394 0.000 1.107 290 M CB -0.247 32.254 32.600 -0.165 0.000 1.356 290 M HN 0.096 nan 8.290 nan 0.000 0.406 291 L N -0.534 120.607 121.223 -0.136 0.000 2.109 291 L HA -0.179 4.162 4.340 0.001 0.000 0.207 291 L C 2.319 179.194 176.870 0.008 0.000 1.086 291 L CA 0.698 55.526 54.840 -0.020 0.000 0.760 291 L CB -0.824 41.297 42.059 0.104 0.000 0.910 291 L HN 0.366 nan 8.230 nan 0.000 0.437 292 N N 0.673 119.341 118.700 -0.053 0.000 2.069 292 N HA -0.194 4.546 4.740 0.001 0.000 0.191 292 N C 1.996 177.473 175.510 -0.054 0.000 1.031 292 N CA 1.508 54.532 53.050 -0.042 0.000 0.852 292 N CB -0.093 38.343 38.487 -0.084 0.000 1.018 292 N HN 0.289 nan 8.380 nan 0.000 0.423 293 R N 0.190 120.561 120.500 -0.216 0.000 2.092 293 R HA 0.092 4.433 4.340 0.001 0.000 0.231 293 R C 2.437 178.712 176.300 -0.041 0.000 1.119 293 R CA 1.091 57.037 56.100 -0.256 0.000 0.970 293 R CB -0.110 29.753 30.300 -0.729 0.000 0.864 293 R HN 0.106 nan 8.270 nan 0.000 0.440 294 S N 0.751 116.388 115.700 -0.105 0.000 2.371 294 S HA -0.068 4.402 4.470 0.001 0.000 0.224 294 S C 1.517 176.157 174.600 0.066 0.000 1.029 294 S CA 0.970 59.076 58.200 -0.157 0.000 0.978 294 S CB -0.251 62.529 63.200 -0.700 0.000 0.833 294 S HN 0.299 nan 8.310 nan 0.000 0.466 295 N N 1.094 119.943 118.700 0.248 0.000 2.094 295 N HA -0.079 4.662 4.740 0.001 0.000 0.191 295 N C 1.361 176.988 175.510 0.194 0.000 1.023 295 N CA 1.052 54.295 53.050 0.322 0.000 0.857 295 N CB -0.506 38.119 38.487 0.231 0.000 1.013 295 N HN 0.422 nan 8.380 nan 0.000 0.426 296 F N 1.532 121.502 119.950 0.034 0.000 2.084 296 F HA -0.098 4.429 4.527 0.001 0.000 0.296 296 F C 2.153 177.964 175.800 0.018 0.000 1.111 296 F CA 1.062 59.066 58.000 0.007 0.000 1.224 296 F CB -0.161 38.817 39.000 -0.037 0.000 0.991 296 F HN -0.086 nan 8.300 nan 0.000 0.471 297 I N 0.909 121.645 120.570 0.276 0.000 2.151 297 I HA -0.354 3.817 4.170 0.001 0.000 0.243 297 I C 2.719 178.854 176.117 0.029 0.000 1.080 297 I CA 1.676 63.065 61.300 0.149 0.000 1.339 297 I CB -2.036 36.022 38.000 0.096 0.000 1.039 297 I HN 0.289 nan 8.210 nan 0.000 0.409 298 A N 0.753 123.611 122.820 0.064 0.000 1.933 298 A HA -0.075 4.246 4.320 0.001 0.000 0.218 298 A C 2.537 180.127 177.584 0.010 0.000 1.175 298 A CA 1.781 53.861 52.037 0.072 0.000 0.628 298 A CB -0.660 18.461 19.000 0.202 0.000 0.814 298 A HN 0.444 nan 8.150 nan 0.000 0.444 299 A N -0.740 122.046 122.820 -0.057 0.000 2.015 299 A HA 0.086 4.407 4.320 0.001 0.000 0.219 299 A C 2.142 179.615 177.584 -0.184 0.000 1.163 299 A CA 1.617 53.572 52.037 -0.137 0.000 0.646 299 A CB -0.571 18.297 19.000 -0.219 0.000 0.806 299 A HN 0.342 nan 8.150 nan 0.000 0.448 300 V N 0.414 120.198 119.914 -0.216 0.000 2.407 300 V HA -0.172 3.949 4.120 0.001 0.000 0.245 300 V C 2.966 179.038 176.094 -0.036 0.000 1.041 300 V CA 2.113 64.321 62.300 -0.154 0.000 1.040 300 V CB -0.564 31.181 31.823 -0.130 0.000 0.671 300 V HN 0.802 nan 8.190 nan 0.000 0.455 301 S N 1.321 117.031 115.700 0.017 0.000 2.399 301 S HA -0.156 4.314 4.470 0.001 0.000 0.231 301 S C 2.003 176.637 174.600 0.058 0.000 1.022 301 S CA 1.675 59.931 58.200 0.094 0.000 0.983 301 S CB -0.707 62.625 63.200 0.221 0.000 0.803 301 S HN 0.627 nan 8.310 nan 0.000 0.480 302 V N -0.574 119.354 119.914 0.022 0.000 3.141 302 V HA 0.068 4.189 4.120 0.001 0.000 0.265 302 V C 1.840 177.930 176.094 -0.007 0.000 1.126 302 V CA 1.375 63.680 62.300 0.010 0.000 1.141 302 V CB -1.147 30.674 31.823 -0.002 0.000 0.743 302 V HN 0.555 nan 8.190 nan 0.000 0.492 303 Q N 0.794 120.583 119.800 -0.018 0.000 2.320 303 Q HA 0.585 4.925 4.340 0.001 0.000 0.201 303 Q C 0.668 176.660 176.000 -0.013 0.000 0.910 303 Q CA 0.521 56.310 55.803 -0.022 0.000 0.946 303 Q CB 0.568 29.284 28.738 -0.037 0.000 1.062 303 Q HN 0.824 nan 8.270 nan 0.000 0.503 304 A N 0.274 123.090 122.820 -0.007 0.000 2.469 304 A HA 0.830 5.151 4.320 0.001 0.000 0.299 304 A C -1.168 176.403 177.584 -0.022 0.000 1.098 304 A CA -0.661 51.368 52.037 -0.013 0.000 0.737 304 A CB 1.247 20.244 19.000 -0.006 0.000 1.312 304 A HN 0.180 nan 8.150 nan 0.000 0.414 305 A N -0.656 122.140 122.820 -0.039 0.000 2.279 305 A HA 0.698 5.019 4.320 0.001 0.000 0.303 305 A C 1.047 178.584 177.584 -0.079 0.000 1.108 305 A CA 0.204 52.210 52.037 -0.051 0.000 0.830 305 A CB 0.269 19.233 19.000 -0.061 0.000 1.106 305 A HN 2.775 nan 8.150 nan 0.000 0.493 306 G N 0.227 108.982 108.800 -0.076 0.000 2.131 306 G HA2 0.022 3.983 3.960 0.001 0.000 0.201 306 G HA3 0.022 3.983 3.960 0.001 0.000 0.201 306 G C 0.795 175.614 174.900 -0.135 0.000 1.000 306 G CA 0.569 45.611 45.100 -0.097 0.000 0.680 306 G HN 2.044 nan 8.290 nan 0.000 0.514 307 T N -0.607 113.855 114.554 -0.153 0.000 13.889 307 T HA -0.459 3.892 4.350 0.001 0.000 0.419 307 T C 1.706 175.989 174.700 -0.696 0.000 1.441 307 T CA 2.277 64.212 62.100 -0.275 0.000 2.341 307 T CB -1.158 67.629 68.868 -0.135 0.000 2.774 307 T HN 0.680 nan 8.240 nan 0.000 0.402 308 Q N 1.077 120.521 119.800 -0.594 0.000 2.234 308 Q HA -0.061 4.279 4.340 0.001 0.000 0.206 308 Q C 2.556 178.299 176.000 -0.429 0.000 0.980 308 Q CA 1.730 57.126 55.803 -0.679 0.000 0.869 308 Q CB -0.261 28.350 28.738 -0.212 0.000 0.912 308 Q HN 0.624 nan 8.270 nan 0.000 0.436 309 S N 0.505 116.051 115.700 -0.258 0.000 2.474 309 S HA -0.098 4.372 4.470 0.001 0.000 0.235 309 S C 1.926 176.451 174.600 -0.124 0.000 0.997 309 S CA 1.181 59.298 58.200 -0.138 0.000 0.949 309 S CB -0.071 63.065 63.200 -0.107 0.000 0.766 309 S HN 0.489 nan 8.310 nan 0.000 0.517 310 S N -0.257 115.324 115.700 -0.198 0.000 2.535 310 S HA 0.154 4.625 4.470 0.001 0.000 0.214 310 S C -0.065 174.577 174.600 0.070 0.000 0.980 310 S CA -0.448 57.710 58.200 -0.070 0.000 0.907 310 S CB -0.284 62.885 63.200 -0.051 0.000 0.790 310 S HN 0.299 nan 8.310 nan 0.000 0.510 311 Y N 4.389 124.650 120.300 -0.066 0.000 2.480 311 Y HA 0.455 5.005 4.550 0.001 0.000 0.341 311 Y C -2.156 173.632 175.900 -0.187 0.000 1.031 311 Y CA -3.517 54.514 58.100 -0.114 0.000 1.295 311 Y CB -0.316 38.062 38.460 -0.137 0.000 1.162 311 Y HN 0.222 nan 8.280 nan 0.000 0.523 312 P HA 0.119 nan 4.420 nan 0.000 0.274 312 P C -1.097 176.121 177.300 -0.136 0.000 1.237 312 P CA -0.176 62.924 63.100 0.000 0.000 0.793 312 P CB 1.047 32.793 31.700 0.076 0.000 0.977 313 Y N 0.150 120.464 120.300 0.024 0.000 2.354 313 Y HA 0.211 4.761 4.550 0.001 0.000 0.322 313 Y C 2.228 178.112 175.900 -0.027 0.000 1.253 313 Y CA -0.154 57.932 58.100 -0.024 0.000 1.272 313 Y CB 1.017 39.457 38.460 -0.034 0.000 1.255 313 Y HN 0.397 nan 8.280 nan 0.000 0.500 314 K N 1.746 122.170 120.400 0.041 0.000 2.089 314 K HA -0.283 4.037 4.320 0.001 0.000 0.210 314 K C 1.803 178.359 176.600 -0.074 0.000 1.048 314 K CA 2.408 58.599 56.287 -0.160 0.000 0.926 314 K CB -0.079 32.148 32.500 -0.454 0.000 0.714 314 K HN 0.799 nan 8.250 nan 0.000 0.448 315 K N -0.395 119.995 120.400 -0.016 0.000 2.152 315 K HA -0.151 4.170 4.320 0.001 0.000 0.206 315 K C 0.638 177.269 176.600 0.051 0.000 1.048 315 K CA 1.924 58.205 56.287 -0.011 0.000 0.933 315 K CB 0.035 32.511 32.500 -0.040 0.000 0.721 315 K HN 0.113 nan 8.250 nan 0.000 0.447 316 D N 0.660 121.126 120.400 0.111 0.000 2.342 316 D HA 0.196 4.836 4.640 0.001 0.000 0.221 316 D C -0.041 176.357 176.300 0.163 0.000 1.101 316 D CA 0.172 54.246 54.000 0.124 0.000 0.837 316 D CB 0.252 41.136 40.800 0.140 0.000 0.938 316 D HN 0.197 nan 8.370 nan 0.000 0.508 317 L N 0.576 121.921 121.223 0.203 0.000 2.319 317 L HA 0.419 4.759 4.340 0.001 0.000 0.267 317 L C -2.230 174.782 176.870 0.237 0.000 1.011 317 L CA -2.110 52.892 54.840 0.270 0.000 0.818 317 L CB 1.676 43.959 42.059 0.374 0.000 1.316 317 L HN -0.324 nan 8.230 nan 0.000 0.432 318 P HA 0.083 nan 4.420 nan 0.000 0.266 318 P C 0.650 178.028 177.300 0.131 0.000 1.195 318 P CA -0.132 63.003 63.100 0.059 0.000 0.768 318 P CB 0.526 32.157 31.700 -0.114 0.000 0.838 319 L N 1.142 122.445 121.223 0.134 0.000 2.191 319 L HA -0.143 4.197 4.340 0.001 0.000 0.212 319 L C 1.881 178.833 176.870 0.137 0.000 1.103 319 L CA 1.401 56.362 54.840 0.202 0.000 0.769 319 L CB -1.102 41.028 42.059 0.118 0.000 0.908 319 L HN 0.418 nan 8.230 nan 0.000 0.438 320 T N 0.378 114.926 114.554 -0.009 0.000 3.051 320 T HA -0.034 4.317 4.350 0.001 0.000 0.269 320 T C 1.739 176.305 174.700 -0.223 0.000 1.127 320 T CA 0.821 62.862 62.100 -0.098 0.000 1.107 320 T CB -0.117 68.667 68.868 -0.140 0.000 0.898 320 T HN 0.271 nan 8.240 nan 0.000 0.517 321 L N -0.617 120.386 121.223 -0.368 0.000 2.591 321 L HA 0.315 4.655 4.340 0.001 0.000 0.228 321 L C -0.035 176.327 176.870 -0.847 0.000 1.133 321 L CA 0.218 54.645 54.840 -0.689 0.000 0.880 321 L CB 0.011 41.524 42.059 -0.910 0.000 1.033 321 L HN 0.204 nan 8.230 nan 0.000 0.450 322 F N 0.000 119.977 119.950 0.045 0.000 2.286 322 F HA 0.000 4.527 4.527 0.001 0.000 0.279 322 F CA 0.000 58.101 58.000 0.168 0.000 1.383 322 F CB 0.000 39.135 39.000 0.225 0.000 1.145 322 F HN 0.000 nan 8.300 nan 0.000 0.574