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 1sgj_1_C DATA FIRST_RESID 4 DATA SEQUENCE PPALLRSVLF APGNRADLIA KLPRSAPDAV VIDLEDAVPG TAEAKAAARP DATA SEQUENCE VAHDAARDLI AAAPHLAVFV RVNALHSPYF EDDLSVLTPE LSGVVVPKLE DATA SEQUENCE MGAEARQVAQ MLQERSLPLP ILAGLETGAG VWNAREIMEV PEVAWAYFGA DATA SEQUENCE EDYTTDLGGK RTPGGLEVLY ARSQVALAAR LTGVAALDIV VTALNDPETF DATA SEQUENCE RADAEQGRAL GYSGKLCIHP AQVALAHEYF G 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.455 177.300 0.259 0.000 1.155 4 P CA 0.000 63.218 63.100 0.196 0.000 0.800 4 P CB 0.000 31.884 31.700 0.307 0.000 0.726 5 P HA 0.431 nan 4.420 nan 0.000 0.269 5 P C 0.785 178.289 177.300 0.340 0.000 1.215 5 P CA -0.245 62.983 63.100 0.214 0.000 0.780 5 P CB 0.462 32.254 31.700 0.153 0.000 0.898 6 A N 2.170 125.121 122.820 0.219 0.000 1.969 6 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 6 A C 0.775 178.533 177.584 0.290 0.000 1.169 6 A CA 1.035 53.182 52.037 0.184 0.000 0.635 6 A CB -0.591 18.446 19.000 0.062 0.000 0.810 6 A HN 0.503 nan 8.150 nan 0.000 0.445 7 L N 0.302 121.667 121.223 0.237 0.000 2.322 7 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 7 L C -1.159 175.819 176.870 0.180 0.000 1.014 7 L CA -0.378 54.588 54.840 0.211 0.000 0.815 7 L CB 1.741 43.886 42.059 0.142 0.000 1.247 7 L HN 0.144 nan 8.230 nan 0.000 0.421 8 L N 3.869 125.179 121.223 0.145 0.000 2.342 8 L HA 0.456 4.795 4.340 -0.000 0.000 0.276 8 L C 0.980 177.878 176.870 0.046 0.000 0.997 8 L CA -0.500 54.372 54.840 0.054 0.000 0.838 8 L CB 1.908 43.922 42.059 -0.075 0.000 1.224 8 L HN 0.605 nan 8.230 nan 0.000 0.416 9 R N 0.859 121.417 120.500 0.096 0.000 2.092 9 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 9 R C 0.308 176.705 176.300 0.161 0.000 1.119 9 R CA 1.018 57.225 56.100 0.178 0.000 0.970 9 R CB 0.102 30.565 30.300 0.272 0.000 0.864 9 R HN 0.703 nan 8.270 nan 0.000 0.440 10 S N -0.930 114.864 115.700 0.157 0.000 2.540 10 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 10 S C -0.753 173.840 174.600 -0.013 0.000 1.123 10 S CA -1.030 57.217 58.200 0.078 0.000 0.907 10 S CB 2.689 65.936 63.200 0.078 0.000 1.081 10 S HN -0.140 nan 8.310 nan 0.000 0.476 11 V N 3.015 122.893 119.914 -0.060 0.000 2.419 11 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 11 V C -0.986 175.043 176.094 -0.108 0.000 1.017 11 V CA -0.518 61.686 62.300 -0.160 0.000 0.844 11 V CB 1.152 32.819 31.823 -0.260 0.000 1.011 11 V HN 0.887 nan 8.190 nan 0.000 0.429 12 L N 5.404 126.546 121.223 -0.134 0.000 2.289 12 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 12 L C -0.628 176.150 176.870 -0.152 0.000 1.049 12 L CA 0.199 55.005 54.840 -0.057 0.000 0.804 12 L CB 0.853 42.878 42.059 -0.058 0.000 1.195 12 L HN 0.424 nan 8.230 nan 0.000 0.428 13 F N 3.569 123.466 119.950 -0.088 0.000 2.399 13 F HA 0.744 5.271 4.527 -0.000 0.000 0.328 13 F C 0.450 176.212 175.800 -0.064 0.000 1.084 13 F CA -0.150 57.802 58.000 -0.080 0.000 1.053 13 F CB 1.716 40.661 39.000 -0.091 0.000 1.209 13 F HN 0.594 nan 8.300 nan 0.000 0.502 14 A N 3.179 126.063 122.820 0.107 0.000 2.488 14 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 14 A C -2.982 174.637 177.584 0.058 0.000 1.044 14 A CA -1.893 50.174 52.037 0.050 0.000 0.693 14 A CB 1.286 20.283 19.000 -0.005 0.000 1.272 14 A HN 0.398 nan 8.150 nan 0.000 0.402 15 P HA 0.139 nan 4.420 nan 0.000 0.264 15 P C 1.252 178.564 177.300 0.021 0.000 1.193 15 P CA 0.759 63.879 63.100 0.033 0.000 0.763 15 P CB 0.952 32.661 31.700 0.016 0.000 0.810 16 G N 3.500 112.314 108.800 0.023 0.000 2.422 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 16 G C 0.865 175.767 174.900 0.004 0.000 1.146 16 G CA 0.495 45.603 45.100 0.014 0.000 0.769 16 G HN 0.622 nan 8.290 nan 0.000 0.547 17 N N -0.427 118.272 118.700 -0.001 0.000 2.362 17 N HA 0.091 4.831 4.740 -0.000 0.000 0.211 17 N C 0.421 175.928 175.510 -0.004 0.000 1.170 17 N CA -0.152 52.895 53.050 -0.005 0.000 0.828 17 N CB 0.297 38.776 38.487 -0.012 0.000 1.034 17 N HN -0.014 nan 8.380 nan 0.000 0.475 18 R N 0.430 120.928 120.500 -0.003 0.000 2.651 18 R HA 0.367 4.707 4.340 -0.000 0.000 0.282 18 R C 0.414 176.710 176.300 -0.008 0.000 1.565 18 R CA -0.219 55.878 56.100 -0.005 0.000 1.661 18 R CB 0.467 30.764 30.300 -0.005 0.000 1.189 18 R HN 0.240 nan 8.270 nan 0.000 0.621 19 A N 1.583 124.398 122.820 -0.007 0.000 1.997 19 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 19 A C 1.727 179.303 177.584 -0.013 0.000 1.172 19 A CA 2.208 54.239 52.037 -0.010 0.000 0.645 19 A CB -0.169 18.827 19.000 -0.006 0.000 0.813 19 A HN 0.644 nan 8.150 nan 0.000 0.454 20 D N -0.122 120.271 120.400 -0.012 0.000 2.149 20 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 20 D C 1.912 178.200 176.300 -0.019 0.000 0.972 20 D CA 1.172 55.163 54.000 -0.015 0.000 0.835 20 D CB -0.545 40.248 40.800 -0.012 0.000 0.966 20 D HN 0.505 nan 8.370 nan 0.000 0.476 21 L N 0.336 121.548 121.223 -0.020 0.000 2.109 21 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 21 L C 2.836 179.688 176.870 -0.029 0.000 1.086 21 L CA 0.460 55.284 54.840 -0.026 0.000 0.760 21 L CB -0.274 41.772 42.059 -0.022 0.000 0.910 21 L HN -0.054 nan 8.230 nan 0.000 0.437 22 I N 0.246 120.802 120.570 -0.025 0.000 2.264 22 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 22 I C 2.723 178.820 176.117 -0.032 0.000 1.111 22 I CA 1.290 62.572 61.300 -0.029 0.000 1.382 22 I CB -0.435 37.549 38.000 -0.027 0.000 1.060 22 I HN 0.212 nan 8.210 nan 0.000 0.418 23 A N 0.685 123.488 122.820 -0.028 0.000 2.015 23 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 23 A C 2.183 179.752 177.584 -0.026 0.000 1.163 23 A CA 1.220 53.242 52.037 -0.025 0.000 0.646 23 A CB -0.326 18.661 19.000 -0.021 0.000 0.806 23 A HN 0.382 nan 8.150 nan 0.000 0.448 24 K N -0.630 119.752 120.400 -0.031 0.000 2.418 24 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 24 K C 1.301 177.876 176.600 -0.041 0.000 1.035 24 K CA 0.082 56.348 56.287 -0.035 0.000 1.003 24 K CB -0.160 32.315 32.500 -0.042 0.000 0.793 24 K HN 0.238 nan 8.250 nan 0.000 0.494 25 L N 1.711 122.909 121.223 -0.043 0.000 2.034 25 L HA -0.189 4.151 4.340 -0.000 0.000 0.217 25 L C -0.905 175.942 176.870 -0.039 0.000 1.077 25 L CA 1.942 56.754 54.840 -0.048 0.000 0.769 25 L CB -1.341 40.688 42.059 -0.050 0.000 0.890 25 L HN 0.094 nan 8.230 nan 0.000 0.435 26 P HA -0.107 nan 4.420 nan 0.000 0.230 26 P C 1.580 178.880 177.300 0.001 0.000 1.158 26 P CA 0.705 63.802 63.100 -0.005 0.000 0.769 26 P CB 0.046 31.754 31.700 0.013 0.000 0.807 27 R N 0.640 121.132 120.500 -0.014 0.000 2.094 27 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 27 R C 2.202 178.498 176.300 -0.008 0.000 1.137 27 R CA 2.419 58.512 56.100 -0.013 0.000 0.943 27 R CB -0.974 29.309 30.300 -0.028 0.000 0.850 27 R HN 0.228 nan 8.270 nan 0.000 0.433 28 S N -0.539 115.147 115.700 -0.022 0.000 2.603 28 S HA 0.147 4.617 4.470 -0.000 0.000 0.229 28 S C 0.775 175.384 174.600 0.014 0.000 0.972 28 S CA 0.357 58.546 58.200 -0.019 0.000 0.935 28 S CB 0.196 63.364 63.200 -0.054 0.000 0.769 28 S HN 0.542 nan 8.310 nan 0.000 0.536 29 A N 1.575 124.412 122.820 0.028 0.000 2.578 29 A HA -0.080 4.239 4.320 -0.000 0.000 0.298 29 A C -1.714 175.934 177.584 0.106 0.000 1.472 29 A CA 0.322 52.397 52.037 0.065 0.000 0.734 29 A CB -2.317 16.738 19.000 0.091 0.000 1.091 29 A HN 0.608 nan 8.150 nan 0.000 0.426 30 P HA 0.387 nan 4.420 nan 0.000 0.279 30 P C 0.200 177.535 177.300 0.059 0.000 1.252 30 P CA -0.313 62.836 63.100 0.081 0.000 0.811 30 P CB 0.792 32.488 31.700 -0.006 0.000 1.035 31 D N -0.023 120.438 120.400 0.101 0.000 2.178 31 D HA 0.055 4.695 4.640 -0.000 0.000 0.202 31 D C 0.751 177.032 176.300 -0.031 0.000 0.974 31 D CA 1.427 55.438 54.000 0.018 0.000 0.841 31 D CB 0.052 40.879 40.800 0.043 0.000 0.953 31 D HN 0.514 nan 8.370 nan 0.000 0.478 32 A N -0.369 122.429 122.820 -0.038 0.000 2.587 32 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 32 A C -0.972 176.557 177.584 -0.091 0.000 1.087 32 A CA -0.655 51.359 52.037 -0.037 0.000 0.692 32 A CB 1.716 20.695 19.000 -0.035 0.000 1.291 32 A HN 0.004 nan 8.150 nan 0.000 0.407 33 V N -1.582 118.292 119.914 -0.066 0.000 2.962 33 V HA 0.933 5.052 4.120 -0.000 0.000 0.313 33 V C -1.044 174.937 176.094 -0.187 0.000 1.099 33 V CA -0.803 61.405 62.300 -0.152 0.000 0.971 33 V CB 1.618 33.379 31.823 -0.103 0.000 1.028 33 V HN 0.964 nan 8.190 nan 0.000 0.430 34 V N 4.274 123.955 119.914 -0.388 0.000 2.443 34 V HA 0.478 4.598 4.120 -0.000 0.000 0.293 34 V C -0.217 175.730 176.094 -0.245 0.000 1.021 34 V CA -0.281 61.761 62.300 -0.431 0.000 0.848 34 V CB 1.501 32.677 31.823 -1.079 0.000 0.998 34 V HN 0.827 nan 8.190 nan 0.000 0.424 35 I N 3.939 124.454 120.570 -0.093 0.000 2.308 35 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 35 I C -0.060 176.068 176.117 0.020 0.000 1.078 35 I CA 0.041 61.324 61.300 -0.028 0.000 1.292 35 I CB 0.740 38.728 38.000 -0.021 0.000 1.423 35 I HN 0.562 nan 8.210 nan 0.000 0.493 36 D N 6.826 127.267 120.400 0.067 0.000 2.313 36 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 36 D C 0.549 176.896 176.300 0.079 0.000 1.142 36 D CA -0.122 53.950 54.000 0.121 0.000 0.847 36 D CB 1.134 42.077 40.800 0.239 0.000 1.082 36 D HN 0.413 nan 8.370 nan 0.000 0.480 37 L N 2.817 124.085 121.223 0.074 0.000 2.607 37 L HA 0.213 4.553 4.340 -0.000 0.000 0.228 37 L C 1.750 178.643 176.870 0.039 0.000 1.123 37 L CA -0.042 54.821 54.840 0.039 0.000 0.890 37 L CB 0.099 42.178 42.059 0.034 0.000 1.103 37 L HN 0.523 nan 8.230 nan 0.000 0.468 38 E N 0.813 121.062 120.200 0.082 0.000 2.551 38 E HA -0.105 4.245 4.350 -0.000 0.000 0.286 38 E C 0.859 177.492 176.600 0.055 0.000 0.719 38 E CA 0.319 56.773 56.400 0.090 0.000 1.509 38 E CB 0.252 30.033 29.700 0.134 0.000 1.531 38 E HN 0.158 nan 8.360 nan 0.000 0.526 39 D N 0.657 121.087 120.400 0.050 0.000 2.123 39 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 39 D C 1.713 178.014 176.300 0.001 0.000 0.992 39 D CA 1.486 55.494 54.000 0.014 0.000 0.833 39 D CB -0.469 40.315 40.800 -0.027 0.000 0.954 39 D HN 0.335 nan 8.370 nan 0.000 0.455 40 A N 0.601 123.428 122.820 0.011 0.000 2.024 40 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 40 A C 1.322 178.906 177.584 0.000 0.000 1.164 40 A CA 1.199 53.241 52.037 0.009 0.000 0.643 40 A CB -0.408 18.616 19.000 0.039 0.000 0.806 40 A HN 0.207 nan 8.150 nan 0.000 0.451 41 V N -4.072 115.838 119.914 -0.007 0.000 2.667 41 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 41 V C -3.105 172.967 176.094 -0.037 0.000 1.048 41 V CA -3.040 59.244 62.300 -0.028 0.000 0.928 41 V CB 1.284 33.079 31.823 -0.048 0.000 1.004 41 V HN 0.069 nan 8.190 nan 0.000 0.444 42 P HA 0.224 nan 4.420 nan 0.000 0.267 42 P C 0.451 177.722 177.300 -0.047 0.000 1.200 42 P CA 0.430 63.513 63.100 -0.029 0.000 0.772 42 P CB 0.433 32.120 31.700 -0.023 0.000 0.855 43 G N 1.682 110.480 108.800 -0.002 0.000 3.209 43 G HA2 0.372 4.331 3.960 -0.000 0.000 0.274 43 G HA3 0.372 4.331 3.960 -0.000 0.000 0.274 43 G C -0.482 174.461 174.900 0.071 0.000 0.850 43 G CA -0.193 44.931 45.100 0.040 0.000 1.907 43 G HN 0.495 nan 8.290 nan 0.000 0.591 44 T N -1.751 112.808 114.554 0.009 0.000 2.928 44 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 44 T C 1.171 175.891 174.700 0.034 0.000 1.000 44 T CA 0.039 62.170 62.100 0.052 0.000 0.989 44 T CB 1.885 70.766 68.868 0.021 0.000 1.005 44 T HN 0.326 nan 8.240 nan 0.000 0.442 45 A N 1.912 124.837 122.820 0.175 0.000 2.104 45 A HA -0.174 4.146 4.320 -0.000 0.000 0.223 45 A C 1.832 179.462 177.584 0.077 0.000 1.164 45 A CA 1.888 54.065 52.037 0.233 0.000 0.659 45 A CB -0.653 18.485 19.000 0.229 0.000 0.808 45 A HN 0.851 nan 8.150 nan 0.000 0.465 46 E N -0.511 119.708 120.200 0.032 0.000 2.102 46 E HA 0.258 4.608 4.350 -0.000 0.000 0.190 46 E C 2.146 178.730 176.600 -0.026 0.000 0.971 46 E CA 0.964 57.369 56.400 0.008 0.000 0.821 46 E CB -0.541 29.167 29.700 0.013 0.000 0.777 46 E HN 0.497 nan 8.360 nan 0.000 0.460 47 A N 1.201 123.993 122.820 -0.046 0.000 2.121 47 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 47 A C 1.717 179.238 177.584 -0.105 0.000 1.154 47 A CA 1.086 53.085 52.037 -0.063 0.000 0.679 47 A CB -0.148 18.817 19.000 -0.058 0.000 0.795 47 A HN -0.051 nan 8.150 nan 0.000 0.458 48 K N -0.325 119.969 120.400 -0.176 0.000 2.044 48 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 48 K C 2.259 178.788 176.600 -0.118 0.000 1.045 48 K CA 1.192 57.331 56.287 -0.247 0.000 0.951 48 K CB -0.828 31.310 32.500 -0.603 0.000 0.738 48 K HN 0.366 nan 8.250 nan 0.000 0.443 49 A N 1.501 124.283 122.820 -0.064 0.000 2.019 49 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 49 A C 2.225 179.798 177.584 -0.018 0.000 1.164 49 A CA 1.860 53.887 52.037 -0.016 0.000 0.644 49 A CB -0.428 18.580 19.000 0.014 0.000 0.805 49 A HN 0.297 nan 8.150 nan 0.000 0.449 50 A N -0.897 121.908 122.820 -0.026 0.000 2.123 50 A HA 0.441 4.761 4.320 -0.000 0.000 0.214 50 A C 2.154 179.728 177.584 -0.017 0.000 1.152 50 A CA 1.279 53.305 52.037 -0.018 0.000 0.728 50 A CB -0.435 18.555 19.000 -0.017 0.000 0.814 50 A HN 0.877 nan 8.150 nan 0.000 0.464 51 A N -0.287 122.516 122.820 -0.028 0.000 2.095 51 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 51 A C 2.076 179.658 177.584 -0.003 0.000 1.162 51 A CA 0.556 52.581 52.037 -0.019 0.000 0.753 51 A CB -0.239 18.740 19.000 -0.034 0.000 0.840 51 A HN 0.481 nan 8.150 nan 0.000 0.468 52 R N 0.370 120.868 120.500 -0.005 0.000 2.082 52 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 52 R C -0.539 175.783 176.300 0.038 0.000 1.136 52 R CA 1.936 58.043 56.100 0.012 0.000 0.935 52 R CB -1.468 28.831 30.300 -0.003 0.000 0.842 52 R HN 0.445 nan 8.270 nan 0.000 0.430 53 P HA -0.099 nan 4.420 nan 0.000 0.217 53 P C 1.450 178.794 177.300 0.073 0.000 1.150 53 P CA 1.318 64.443 63.100 0.042 0.000 0.832 53 P CB -0.011 31.695 31.700 0.010 0.000 0.787 54 V N 0.672 120.611 119.914 0.041 0.000 2.427 54 V HA -0.173 3.946 4.120 -0.000 0.000 0.248 54 V C 2.887 179.000 176.094 0.031 0.000 1.051 54 V CA 2.063 64.381 62.300 0.030 0.000 1.048 54 V CB -1.612 30.218 31.823 0.012 0.000 0.666 54 V HN 0.111 nan 8.190 nan 0.000 0.456 55 A N -0.351 122.492 122.820 0.038 0.000 1.872 55 A HA -0.244 4.076 4.320 -0.000 0.000 0.214 55 A C 2.092 179.694 177.584 0.031 0.000 1.187 55 A CA 2.057 54.111 52.037 0.027 0.000 0.614 55 A CB -0.814 18.205 19.000 0.031 0.000 0.826 55 A HN 0.719 nan 8.150 nan 0.000 0.442 56 H N 0.397 119.458 119.070 -0.015 0.000 2.251 56 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 56 H C 1.563 176.881 175.328 -0.016 0.000 1.078 56 H CA 2.358 58.397 56.048 -0.017 0.000 1.246 56 H CB -0.245 29.507 29.762 -0.016 0.000 1.358 56 H HN 0.374 nan 8.280 nan 0.000 0.488 57 D N 0.019 120.442 120.400 0.039 0.000 2.190 57 D HA -0.153 4.486 4.640 -0.000 0.000 0.200 57 D C 2.157 178.412 176.300 -0.074 0.000 0.992 57 D CA 1.387 55.376 54.000 -0.019 0.000 0.854 57 D CB -0.643 40.196 40.800 0.064 0.000 0.936 57 D HN 0.592 nan 8.370 nan 0.000 0.462 58 A N 0.610 123.398 122.820 -0.052 0.000 1.929 58 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 58 A C 2.271 179.808 177.584 -0.078 0.000 1.176 58 A CA 1.758 53.765 52.037 -0.051 0.000 0.628 58 A CB -0.522 18.461 19.000 -0.030 0.000 0.816 58 A HN 0.227 nan 8.150 nan 0.000 0.444 59 A N -0.027 122.729 122.820 -0.107 0.000 1.872 59 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 59 A C 2.248 179.744 177.584 -0.147 0.000 1.187 59 A CA 1.553 53.519 52.037 -0.119 0.000 0.614 59 A CB -0.546 18.380 19.000 -0.123 0.000 0.826 59 A HN 0.541 nan 8.150 nan 0.000 0.442 60 R N -0.086 120.278 120.500 -0.226 0.000 2.094 60 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 60 R C 1.219 177.450 176.300 -0.115 0.000 1.137 60 R CA 2.225 58.200 56.100 -0.208 0.000 0.943 60 R CB -0.512 29.618 30.300 -0.283 0.000 0.850 60 R HN 0.446 nan 8.270 nan 0.000 0.433 61 D N 0.531 120.875 120.400 -0.093 0.000 2.224 61 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 61 D C 1.862 178.133 176.300 -0.048 0.000 0.965 61 D CA 0.613 54.579 54.000 -0.057 0.000 0.852 61 D CB -0.152 40.622 40.800 -0.043 0.000 0.947 61 D HN 0.217 nan 8.370 nan 0.000 0.494 62 L N 0.759 121.949 121.223 -0.055 0.000 2.072 62 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 62 L C 2.088 178.935 176.870 -0.038 0.000 1.079 62 L CA 1.186 56.000 54.840 -0.043 0.000 0.752 62 L CB -0.357 41.672 42.059 -0.050 0.000 0.906 62 L HN -0.084 nan 8.230 nan 0.000 0.436 63 I N -0.271 120.267 120.570 -0.054 0.000 2.226 63 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 63 I C 2.561 178.664 176.117 -0.024 0.000 1.100 63 I CA 1.257 62.529 61.300 -0.047 0.000 1.374 63 I CB -0.652 37.307 38.000 -0.068 0.000 1.057 63 I HN 0.353 nan 8.210 nan 0.000 0.413 64 A N 0.561 123.363 122.820 -0.030 0.000 1.969 64 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 64 A C 2.491 180.069 177.584 -0.011 0.000 1.169 64 A CA 1.622 53.646 52.037 -0.021 0.000 0.635 64 A CB -0.687 18.297 19.000 -0.026 0.000 0.810 64 A HN 0.426 nan 8.150 nan 0.000 0.445 65 A N -1.091 121.723 122.820 -0.010 0.000 2.014 65 A HA 0.460 4.780 4.320 -0.000 0.000 0.218 65 A C 1.303 178.896 177.584 0.016 0.000 1.163 65 A CA 1.405 53.441 52.037 -0.003 0.000 0.652 65 A CB -0.338 18.658 19.000 -0.006 0.000 0.808 65 A HN 1.336 nan 8.150 nan 0.000 0.449 66 A N -0.805 122.039 122.820 0.041 0.000 3.127 66 A HA 0.607 4.927 4.320 -0.000 0.000 0.319 66 A C -1.918 175.765 177.584 0.165 0.000 1.104 66 A CA -0.830 51.281 52.037 0.124 0.000 0.802 66 A CB 0.432 19.519 19.000 0.145 0.000 1.193 66 A HN 0.065 nan 8.150 nan 0.000 0.479 67 P HA -0.220 nan 4.420 nan 0.000 0.218 67 P C 1.263 178.653 177.300 0.151 0.000 1.146 67 P CA 1.833 64.985 63.100 0.087 0.000 0.813 67 P CB 0.054 31.772 31.700 0.031 0.000 0.778 68 H N -1.384 117.674 119.070 -0.020 0.000 2.465 68 H HA 0.087 4.642 4.556 -0.000 0.000 0.289 68 H C 0.884 176.203 175.328 -0.014 0.000 1.022 68 H CA -0.208 55.832 56.048 -0.012 0.000 1.340 68 H CB -1.398 28.362 29.762 -0.004 0.000 1.437 68 H HN 0.039 nan 8.280 nan 0.000 0.539 69 L N 2.477 123.494 121.223 -0.344 0.000 2.601 69 L HA 0.232 4.571 4.340 -0.000 0.000 0.277 69 L C 0.187 176.954 176.870 -0.173 0.000 1.219 69 L CA 0.128 54.745 54.840 -0.372 0.000 0.915 69 L CB -0.066 41.864 42.059 -0.215 0.000 1.160 69 L HN 0.386 nan 8.230 nan 0.000 0.494 70 A N 6.065 128.796 122.820 -0.148 0.000 2.395 70 A HA 0.501 4.820 4.320 -0.000 0.000 0.286 70 A C -0.392 177.107 177.584 -0.141 0.000 1.193 70 A CA -0.434 51.518 52.037 -0.141 0.000 0.852 70 A CB -0.291 18.696 19.000 -0.022 0.000 1.118 70 A HN 0.561 nan 8.150 nan 0.000 0.524 71 V N 4.072 123.830 119.914 -0.260 0.000 2.370 71 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 71 V C -0.513 175.378 176.094 -0.339 0.000 1.023 71 V CA -0.121 62.063 62.300 -0.193 0.000 0.857 71 V CB 0.412 32.149 31.823 -0.143 0.000 0.985 71 V HN 0.714 nan 8.190 nan 0.000 0.443 72 F N 3.028 122.875 119.950 -0.171 0.000 2.556 72 F HA 0.745 5.272 4.527 -0.000 0.000 0.327 72 F C -0.014 175.709 175.800 -0.128 0.000 1.059 72 F CA -0.989 56.919 58.000 -0.154 0.000 0.953 72 F CB 2.234 41.100 39.000 -0.222 0.000 1.227 72 F HN 0.149 nan 8.300 nan 0.000 0.478 73 V N 2.137 122.128 119.914 0.129 0.000 2.531 73 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 73 V C -0.569 175.592 176.094 0.111 0.000 1.034 73 V CA -0.932 61.411 62.300 0.072 0.000 0.865 73 V CB 1.867 33.718 31.823 0.046 0.000 0.995 73 V HN 0.668 nan 8.190 nan 0.000 0.424 74 R N 4.059 124.619 120.500 0.101 0.000 2.207 74 R HA 0.644 4.984 4.340 -0.000 0.000 0.334 74 R C -0.270 176.118 176.300 0.147 0.000 1.013 74 R CA -0.366 55.825 56.100 0.152 0.000 0.858 74 R CB 1.353 31.773 30.300 0.200 0.000 1.094 74 R HN 0.695 nan 8.270 nan 0.000 0.457 75 V N 1.457 121.471 119.914 0.166 0.000 3.556 75 V HA 0.412 4.532 4.120 -0.000 0.000 0.292 75 V C 0.184 176.412 176.094 0.223 0.000 1.030 75 V CA -0.929 61.467 62.300 0.160 0.000 1.009 75 V CB 0.987 32.886 31.823 0.126 0.000 1.242 75 V HN 0.732 nan 8.190 nan 0.000 0.431 76 N N 0.230 119.088 118.700 0.264 0.000 2.408 76 N HA 0.480 5.219 4.740 -0.000 0.000 0.260 76 N C 0.161 175.869 175.510 0.329 0.000 1.242 76 N CA 0.265 53.492 53.050 0.295 0.000 0.959 76 N CB 1.422 40.128 38.487 0.366 0.000 1.201 76 N HN 1.136 nan 8.380 nan 0.000 0.511 77 A N 0.810 123.759 122.820 0.216 0.000 2.555 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.233 77 A C 1.527 179.077 177.584 -0.056 0.000 1.060 77 A CA -0.178 51.912 52.037 0.089 0.000 0.759 77 A CB -0.031 19.012 19.000 0.073 0.000 0.995 77 A HN 0.725 nan 8.150 nan 0.000 0.506 78 L N 1.353 122.327 121.223 -0.414 0.000 2.043 78 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 78 L C 1.778 178.258 176.870 -0.650 0.000 1.075 78 L CA 2.227 56.454 54.840 -1.021 0.000 0.752 78 L CB -0.562 40.884 42.059 -1.023 0.000 0.891 78 L HN 0.786 nan 8.230 nan 0.000 0.432 79 H N -0.814 118.147 119.070 -0.182 0.000 2.526 79 H HA 0.298 4.854 4.556 -0.000 0.000 0.274 79 H C 1.102 176.395 175.328 -0.059 0.000 0.999 79 H CA 0.473 56.461 56.048 -0.100 0.000 1.157 79 H CB -0.490 29.226 29.762 -0.076 0.000 1.407 79 H HN 0.475 nan 8.280 nan 0.000 0.568 80 S N 1.685 117.412 115.700 0.046 0.000 2.624 80 S HA 0.139 4.609 4.470 -0.000 0.000 0.263 80 S C -1.216 173.329 174.600 -0.092 0.000 1.287 80 S CA -1.063 57.133 58.200 -0.007 0.000 0.990 80 S CB 1.907 65.156 63.200 0.082 0.000 0.950 80 S HN 0.051 nan 8.310 nan 0.000 0.561 81 P HA 0.069 nan 4.420 nan 0.000 0.241 81 P C 0.157 177.276 177.300 -0.303 0.000 1.191 81 P CA 0.646 63.515 63.100 -0.385 0.000 0.771 81 P CB -0.147 31.220 31.700 -0.556 0.000 0.929 82 Y N -2.514 117.857 120.300 0.119 0.000 2.509 82 Y HA 0.141 4.691 4.550 -0.000 0.000 0.270 82 Y C 2.267 178.242 175.900 0.125 0.000 1.103 82 Y CA -0.731 57.431 58.100 0.103 0.000 1.278 82 Y CB -1.374 37.139 38.460 0.088 0.000 1.087 82 Y HN -0.203 nan 8.280 nan 0.000 0.542 83 F N 1.930 121.962 119.950 0.136 0.000 2.045 83 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 83 F C 2.253 178.097 175.800 0.073 0.000 1.114 83 F CA 2.279 60.334 58.000 0.090 0.000 1.207 83 F CB -0.353 38.671 39.000 0.039 0.000 0.964 83 F HN 0.041 nan 8.300 nan 0.000 0.486 84 E N 0.495 120.749 120.200 0.090 0.000 2.048 84 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 84 E C 1.972 178.522 176.600 -0.082 0.000 1.021 84 E CA 2.151 58.541 56.400 -0.017 0.000 0.825 84 E CB -0.492 29.258 29.700 0.083 0.000 0.756 84 E HN 0.461 nan 8.360 nan 0.000 0.454 85 D N 0.142 120.540 120.400 -0.003 0.000 2.219 85 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 85 D C 1.238 177.517 176.300 -0.034 0.000 0.970 85 D CA 0.815 54.813 54.000 -0.004 0.000 0.851 85 D CB -0.226 40.603 40.800 0.048 0.000 0.943 85 D HN 0.236 nan 8.370 nan 0.000 0.488 86 D N 0.536 120.905 120.400 -0.052 0.000 2.178 86 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 86 D C 2.371 178.600 176.300 -0.118 0.000 0.974 86 D CA 0.241 54.203 54.000 -0.062 0.000 0.841 86 D CB -0.175 40.601 40.800 -0.041 0.000 0.953 86 D HN 0.263 nan 8.370 nan 0.000 0.478 87 L N 0.699 121.787 121.223 -0.225 0.000 2.079 87 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 87 L C 2.296 179.110 176.870 -0.094 0.000 1.081 87 L CA 0.885 55.605 54.840 -0.201 0.000 0.752 87 L CB -0.511 41.384 42.059 -0.273 0.000 0.896 87 L HN -0.056 nan 8.230 nan 0.000 0.433 88 S N -0.392 115.260 115.700 -0.079 0.000 2.440 88 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 88 S C 1.925 176.497 174.600 -0.047 0.000 1.010 88 S CA 0.950 59.115 58.200 -0.058 0.000 0.972 88 S CB -0.176 62.989 63.200 -0.059 0.000 0.774 88 S HN 0.227 nan 8.310 nan 0.000 0.501 89 V N 1.467 121.370 119.914 -0.018 0.000 2.951 89 V HA 0.075 4.195 4.120 -0.000 0.000 0.255 89 V C 0.955 177.136 176.094 0.146 0.000 1.088 89 V CA 0.645 62.980 62.300 0.059 0.000 1.109 89 V CB -0.677 31.179 31.823 0.056 0.000 0.724 89 V HN 0.390 nan 8.190 nan 0.000 0.471 90 L N 1.126 122.385 121.223 0.059 0.000 2.452 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.267 90 L C 0.464 177.372 176.870 0.063 0.000 1.188 90 L CA 0.375 55.245 54.840 0.049 0.000 0.821 90 L CB 0.604 42.671 42.059 0.013 0.000 1.102 90 L HN 0.326 nan 8.230 nan 0.000 0.470 91 T N -2.223 112.352 114.554 0.035 0.000 2.896 91 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 91 T C -2.387 172.312 174.700 -0.002 0.000 1.108 91 T CA -1.727 60.391 62.100 0.028 0.000 1.004 91 T CB 2.084 70.967 68.868 0.026 0.000 1.159 91 T HN 0.206 nan 8.240 nan 0.000 0.499 92 P HA 0.010 nan 4.420 nan 0.000 0.222 92 P C 0.893 178.177 177.300 -0.027 0.000 1.147 92 P CA 0.827 63.922 63.100 -0.009 0.000 0.790 92 P CB 0.061 31.760 31.700 -0.001 0.000 0.780 93 E N -0.962 119.217 120.200 -0.035 0.000 2.347 93 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 93 E C 0.621 177.170 176.600 -0.085 0.000 1.008 93 E CA 0.245 56.614 56.400 -0.052 0.000 0.852 93 E CB -0.624 29.044 29.700 -0.053 0.000 0.783 93 E HN 0.277 nan 8.360 nan 0.000 0.505 94 L N 0.473 121.638 121.223 -0.097 0.000 2.467 94 L HA 0.034 4.373 4.340 -0.000 0.000 0.270 94 L C 1.365 178.102 176.870 -0.223 0.000 1.205 94 L CA -0.112 54.630 54.840 -0.162 0.000 0.828 94 L CB 0.779 42.758 42.059 -0.133 0.000 1.101 94 L HN 0.005 nan 8.230 nan 0.000 0.479 95 S N 0.270 115.717 115.700 -0.422 0.000 2.436 95 S HA 0.143 4.613 4.470 -0.000 0.000 0.228 95 S C 0.540 174.851 174.600 -0.482 0.000 1.014 95 S CA 0.750 58.652 58.200 -0.497 0.000 0.950 95 S CB 0.215 62.955 63.200 -0.767 0.000 0.784 95 S HN 0.926 nan 8.310 nan 0.000 0.504 96 G N -0.301 108.124 108.800 -0.624 0.000 2.430 96 G HA2 0.448 4.408 3.960 -0.000 0.000 0.300 96 G HA3 0.448 4.408 3.960 -0.000 0.000 0.300 96 G C -2.118 172.870 174.900 0.147 0.000 1.330 96 G CA -0.378 44.679 45.100 -0.071 0.000 0.813 96 G HN 0.153 nan 8.290 nan 0.000 0.487 97 V N -0.100 120.019 119.914 0.341 0.000 2.604 97 V HA 0.714 4.834 4.120 -0.000 0.000 0.305 97 V C -0.630 175.664 176.094 0.333 0.000 1.043 97 V CA -0.675 61.800 62.300 0.291 0.000 0.888 97 V CB 1.681 33.618 31.823 0.190 0.000 0.995 97 V HN 0.809 nan 8.190 nan 0.000 0.429 98 V N 7.142 127.218 119.914 0.270 0.000 2.383 98 V HA 0.445 4.564 4.120 -0.000 0.000 0.275 98 V C -0.141 176.100 176.094 0.244 0.000 1.036 98 V CA -0.402 62.038 62.300 0.233 0.000 0.889 98 V CB 1.443 33.372 31.823 0.177 0.000 0.985 98 V HN 0.649 nan 8.190 nan 0.000 0.459 99 V N 8.135 128.187 119.914 0.229 0.000 2.326 99 V HA 0.375 4.494 4.120 -0.000 0.000 0.281 99 V C -2.003 174.183 176.094 0.154 0.000 1.015 99 V CA -1.581 60.843 62.300 0.207 0.000 0.823 99 V CB 1.711 33.644 31.823 0.183 0.000 1.009 99 V HN 0.732 nan 8.190 nan 0.000 0.436 100 P HA 0.234 nan 4.420 nan 0.000 0.276 100 P C -0.245 177.107 177.300 0.087 0.000 1.244 100 P CA -0.367 62.835 63.100 0.169 0.000 0.801 100 P CB 0.674 32.511 31.700 0.229 0.000 1.006 101 K N -0.407 120.035 120.400 0.070 0.000 3.077 101 K HA -0.171 4.149 4.320 -0.000 0.000 0.264 101 K C -0.045 176.576 176.600 0.035 0.000 1.008 101 K CA 0.195 56.519 56.287 0.061 0.000 0.740 101 K CB -1.915 30.633 32.500 0.079 0.000 1.273 101 K HN 0.440 nan 8.250 nan 0.000 0.477 102 L N 0.871 122.099 121.223 0.010 0.000 2.416 102 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 102 L C 1.466 178.360 176.870 0.039 0.000 1.161 102 L CA 0.481 55.322 54.840 0.002 0.000 0.845 102 L CB 0.555 42.609 42.059 -0.008 0.000 1.119 102 L HN 0.245 nan 8.230 nan 0.000 0.464 103 E N 3.046 123.277 120.200 0.051 0.000 2.606 103 E HA 0.273 4.623 4.350 -0.000 0.000 0.224 103 E C -0.544 176.105 176.600 0.082 0.000 0.930 103 E CA 0.148 56.597 56.400 0.081 0.000 1.125 103 E CB 1.039 30.792 29.700 0.088 0.000 1.123 103 E HN 0.556 nan 8.360 nan 0.000 0.522 104 M N -0.934 118.702 119.600 0.061 0.000 2.520 104 M HA 0.316 4.796 4.480 -0.000 0.000 0.283 104 M C 0.773 177.096 176.300 0.039 0.000 1.237 104 M CA -0.580 54.756 55.300 0.060 0.000 0.885 104 M CB 1.878 34.514 32.600 0.059 0.000 1.727 104 M HN 0.018 nan 8.290 nan 0.000 0.468 105 G N 0.248 109.071 108.800 0.039 0.000 2.432 105 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.219 105 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.219 105 G C 1.287 176.199 174.900 0.020 0.000 1.135 105 G CA 1.302 46.417 45.100 0.025 0.000 0.767 105 G HN 0.828 nan 8.290 nan 0.000 0.550 106 A N 0.915 123.750 122.820 0.025 0.000 1.972 106 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 106 A C 2.166 179.756 177.584 0.010 0.000 1.169 106 A CA 1.797 53.846 52.037 0.022 0.000 0.635 106 A CB -0.284 18.733 19.000 0.029 0.000 0.810 106 A HN 0.484 nan 8.150 nan 0.000 0.446 107 E N -0.129 120.073 120.200 0.003 0.000 2.072 107 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 107 E C 2.311 178.881 176.600 -0.050 0.000 0.985 107 E CA 0.839 57.211 56.400 -0.047 0.000 0.801 107 E CB -0.291 29.370 29.700 -0.066 0.000 0.750 107 E HN 0.609 nan 8.360 nan 0.000 0.452 108 A N 1.750 124.561 122.820 -0.015 0.000 1.902 108 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 108 A C 2.100 179.694 177.584 0.018 0.000 1.181 108 A CA 1.154 53.194 52.037 0.005 0.000 0.623 108 A CB -0.351 18.658 19.000 0.015 0.000 0.818 108 A HN 0.059 nan 8.150 nan 0.000 0.443 109 R N -0.745 119.763 120.500 0.014 0.000 2.115 109 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 109 R C 2.447 178.763 176.300 0.026 0.000 1.111 109 R CA 1.429 57.541 56.100 0.021 0.000 0.976 109 R CB -0.276 30.034 30.300 0.017 0.000 0.870 109 R HN 0.680 nan 8.270 nan 0.000 0.445 110 Q N 0.059 119.867 119.800 0.014 0.000 2.050 110 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 110 Q C 2.245 178.276 176.000 0.052 0.000 0.980 110 Q CA 1.586 57.399 55.803 0.017 0.000 0.840 110 Q CB -0.037 28.687 28.738 -0.024 0.000 0.898 110 Q HN 0.157 nan 8.270 nan 0.000 0.424 111 V N 1.080 121.022 119.914 0.046 0.000 2.255 111 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 111 V C 2.326 178.508 176.094 0.147 0.000 1.051 111 V CA 1.936 64.330 62.300 0.156 0.000 1.018 111 V CB -1.125 30.786 31.823 0.147 0.000 0.641 111 V HN 0.424 nan 8.190 nan 0.000 0.445 112 A N -0.837 122.040 122.820 0.095 0.000 1.892 112 A HA -0.359 3.960 4.320 -0.000 0.000 0.218 112 A C 2.277 179.903 177.584 0.069 0.000 1.188 112 A CA 2.462 54.546 52.037 0.078 0.000 0.631 112 A CB -0.637 18.395 19.000 0.053 0.000 0.822 112 A HN 0.632 nan 8.150 nan 0.000 0.447 113 Q N -1.016 118.822 119.800 0.063 0.000 2.050 113 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 113 Q C 2.162 178.201 176.000 0.065 0.000 0.980 113 Q CA 1.803 57.639 55.803 0.055 0.000 0.840 113 Q CB -0.197 28.570 28.738 0.047 0.000 0.898 113 Q HN 0.720 nan 8.270 nan 0.000 0.424 114 M N 0.129 119.785 119.600 0.093 0.000 2.108 114 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 114 M C 2.168 178.511 176.300 0.072 0.000 1.066 114 M CA 1.274 56.635 55.300 0.101 0.000 1.107 114 M CB -0.207 32.502 32.600 0.181 0.000 1.356 114 M HN 0.289 nan 8.290 nan 0.000 0.406 115 L N -0.283 120.988 121.223 0.080 0.000 2.046 115 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 115 L C 2.695 179.589 176.870 0.040 0.000 1.077 115 L CA 1.562 56.435 54.840 0.054 0.000 0.747 115 L CB -0.718 41.384 42.059 0.072 0.000 0.896 115 L HN 0.429 nan 8.230 nan 0.000 0.432 116 Q N 0.339 120.164 119.800 0.043 0.000 2.084 116 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 116 Q C 1.991 178.007 176.000 0.026 0.000 0.978 116 Q CA 1.662 57.484 55.803 0.032 0.000 0.844 116 Q CB 0.028 28.785 28.738 0.031 0.000 0.898 116 Q HN 0.487 nan 8.270 nan 0.000 0.426 117 E N -0.403 119.815 120.200 0.030 0.000 2.204 117 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 117 E C 1.452 178.063 176.600 0.018 0.000 0.990 117 E CA 0.559 56.974 56.400 0.025 0.000 0.821 117 E CB 0.253 29.972 29.700 0.030 0.000 0.750 117 E HN 0.222 nan 8.360 nan 0.000 0.477 118 R N 0.426 120.936 120.500 0.017 0.000 2.356 118 R HA 0.051 4.391 4.340 -0.000 0.000 0.234 118 R C 0.466 176.770 176.300 0.007 0.000 0.929 118 R CA 0.700 56.804 56.100 0.007 0.000 1.084 118 R CB -0.026 30.272 30.300 -0.004 0.000 1.105 118 R HN 0.142 nan 8.270 nan 0.000 0.515 119 S N -0.298 115.409 115.700 0.012 0.000 3.631 119 S HA -0.186 4.284 4.470 -0.000 0.000 0.366 119 S C -0.062 174.546 174.600 0.013 0.000 0.993 119 S CA 0.551 58.758 58.200 0.012 0.000 1.167 119 S CB -2.279 60.927 63.200 0.009 0.000 0.909 119 S HN 0.386 nan 8.310 nan 0.000 0.478 120 L N 1.462 122.694 121.223 0.016 0.000 2.384 120 L HA 0.429 4.769 4.340 -0.000 0.000 0.261 120 L C -2.065 174.821 176.870 0.026 0.000 1.024 120 L CA -1.923 52.928 54.840 0.018 0.000 0.899 120 L CB 1.838 43.906 42.059 0.016 0.000 1.243 120 L HN 0.122 nan 8.230 nan 0.000 0.449 121 P HA 0.155 nan 4.420 nan 0.000 0.237 121 P C -0.779 176.542 177.300 0.035 0.000 1.788 121 P CA 0.105 63.221 63.100 0.026 0.000 1.061 121 P CB 0.080 31.791 31.700 0.018 0.000 1.967 122 L N 4.063 125.318 121.223 0.053 0.000 2.325 122 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 122 L C -2.271 174.676 176.870 0.129 0.000 1.004 122 L CA -2.644 52.243 54.840 0.078 0.000 0.823 122 L CB 2.113 44.216 42.059 0.074 0.000 1.236 122 L HN -0.036 nan 8.230 nan 0.000 0.415 123 P HA 0.195 nan 4.420 nan 0.000 0.269 123 P C -0.661 176.857 177.300 0.364 0.000 1.215 123 P CA 0.034 63.256 63.100 0.203 0.000 0.780 123 P CB 0.737 32.557 31.700 0.200 0.000 0.898 124 I N 2.211 122.957 120.570 0.294 0.000 2.359 124 I HA 0.295 4.464 4.170 -0.000 0.000 0.294 124 I C 0.171 176.569 176.117 0.470 0.000 0.987 124 I CA -0.606 60.897 61.300 0.338 0.000 1.225 124 I CB 1.047 39.164 38.000 0.196 0.000 1.366 124 I HN 0.140 nan 8.210 nan 0.000 0.466 125 L N 6.670 128.175 121.223 0.470 0.000 2.283 125 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 125 L C 0.188 177.193 176.870 0.224 0.000 1.033 125 L CA -0.438 54.651 54.840 0.416 0.000 0.848 125 L CB 0.780 42.895 42.059 0.094 0.000 1.226 125 L HN 0.742 nan 8.230 nan 0.000 0.429 126 A N 3.529 126.434 122.820 0.143 0.000 2.401 126 A HA 0.566 4.886 4.320 -0.000 0.000 0.259 126 A C 0.464 177.881 177.584 -0.279 0.000 1.103 126 A CA -0.020 52.016 52.037 -0.003 0.000 0.789 126 A CB 0.612 19.615 19.000 0.004 0.000 1.035 126 A HN 0.798 nan 8.150 nan 0.000 0.491 127 G N 1.837 110.411 108.800 -0.376 0.000 2.356 127 G HA2 0.517 4.477 3.960 -0.000 0.000 0.312 127 G HA3 0.517 4.477 3.960 -0.000 0.000 0.312 127 G C -0.445 174.206 174.900 -0.415 0.000 1.096 127 G CA -0.466 44.075 45.100 -0.932 0.000 0.950 127 G HN 0.652 nan 8.290 nan 0.000 0.428 128 L N 3.393 124.401 121.223 -0.358 0.000 2.287 128 L HA 0.386 4.726 4.340 -0.000 0.000 0.280 128 L C 0.554 177.509 176.870 0.143 0.000 1.055 128 L CA -0.280 54.554 54.840 -0.010 0.000 0.863 128 L CB 0.665 42.761 42.059 0.063 0.000 1.245 128 L HN 0.832 nan 8.230 nan 0.000 0.432 129 E N 1.393 121.690 120.200 0.162 0.000 3.293 129 E HA 0.178 4.528 4.350 -0.000 0.000 0.174 129 E C -0.399 176.370 176.600 0.280 0.000 0.958 129 E CA -0.358 56.172 56.400 0.217 0.000 1.352 129 E CB 0.828 30.613 29.700 0.142 0.000 1.066 129 E HN 0.487 nan 8.360 nan 0.000 0.448 130 T N -4.799 109.962 114.554 0.344 0.000 2.816 130 T HA 0.513 4.863 4.350 -0.000 0.000 0.299 130 T C 1.141 176.065 174.700 0.374 0.000 1.230 130 T CA -0.275 61.984 62.100 0.265 0.000 1.007 130 T CB 1.192 70.147 68.868 0.145 0.000 1.289 130 T HN -0.027 nan 8.240 nan 0.000 0.508 131 G N 0.337 109.251 108.800 0.191 0.000 2.446 131 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 131 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 131 G C 1.675 176.763 174.900 0.315 0.000 1.168 131 G CA 1.067 46.321 45.100 0.258 0.000 0.771 131 G HN 1.231 nan 8.290 nan 0.000 0.551 132 A N 0.700 123.636 122.820 0.194 0.000 1.969 132 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 132 A C 2.673 180.398 177.584 0.235 0.000 1.169 132 A CA 1.951 54.101 52.037 0.188 0.000 0.635 132 A CB -0.904 18.150 19.000 0.091 0.000 0.810 132 A HN 0.531 nan 8.150 nan 0.000 0.445 133 G N -0.531 108.399 108.800 0.217 0.000 2.418 133 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 133 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 133 G C 1.505 176.520 174.900 0.190 0.000 1.158 133 G CA 1.250 46.458 45.100 0.180 0.000 0.771 133 G HN 0.300 nan 8.290 nan 0.000 0.545 134 V N -0.142 119.930 119.914 0.264 0.000 2.307 134 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 134 V C 2.301 178.499 176.094 0.173 0.000 1.045 134 V CA 1.504 63.906 62.300 0.170 0.000 1.024 134 V CB -0.519 31.417 31.823 0.188 0.000 0.651 134 V HN 0.623 nan 8.190 nan 0.000 0.449 135 W N 1.358 122.726 121.300 0.113 0.000 2.338 135 W HA -0.147 4.513 4.660 0.000 0.000 0.304 135 W C 1.290 177.835 176.519 0.042 0.000 1.212 135 W CA 1.608 59.006 57.345 0.088 0.000 1.264 135 W CB -0.187 29.334 29.460 0.101 0.000 1.142 135 W HN 0.330 nan 8.180 nan 0.000 0.512 136 N N 0.455 119.325 118.700 0.284 0.000 2.376 136 N HA 0.114 4.854 4.740 -0.000 0.000 0.249 136 N C 1.342 176.890 175.510 0.062 0.000 1.140 136 N CA 0.650 53.797 53.050 0.162 0.000 0.870 136 N CB 0.170 38.771 38.487 0.190 0.000 1.124 136 N HN 0.029 nan 8.380 nan 0.000 0.505 137 A N 1.398 124.228 122.820 0.017 0.000 1.873 137 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 137 A C 2.307 179.869 177.584 -0.036 0.000 1.193 137 A CA 1.422 53.447 52.037 -0.019 0.000 0.629 137 A CB -0.405 18.553 19.000 -0.071 0.000 0.826 137 A HN 0.316 nan 8.150 nan 0.000 0.447 138 R N -0.454 120.010 120.500 -0.060 0.000 2.073 138 R HA -0.164 4.175 4.340 -0.000 0.000 0.234 138 R C 2.149 178.430 176.300 -0.030 0.000 1.134 138 R CA 1.827 57.893 56.100 -0.058 0.000 0.952 138 R CB -0.339 29.916 30.300 -0.075 0.000 0.850 138 R HN 0.682 nan 8.270 nan 0.000 0.433 139 E N 0.015 120.209 120.200 -0.011 0.000 2.118 139 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 139 E C 1.958 178.562 176.600 0.008 0.000 0.992 139 E CA 1.485 57.888 56.400 0.005 0.000 0.804 139 E CB -0.036 29.681 29.700 0.029 0.000 0.741 139 E HN 0.434 nan 8.360 nan 0.000 0.458 140 I N 0.205 120.782 120.570 0.012 0.000 2.233 140 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 140 I C 2.331 178.447 176.117 -0.002 0.000 1.093 140 I CA 0.945 62.252 61.300 0.011 0.000 1.380 140 I CB -0.111 37.899 38.000 0.018 0.000 1.067 140 I HN 0.137 nan 8.210 nan 0.000 0.413 141 M N 0.401 119.993 119.600 -0.013 0.000 2.460 141 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 141 M C 1.945 178.225 176.300 -0.033 0.000 1.071 141 M CA 1.265 56.550 55.300 -0.025 0.000 1.096 141 M CB -0.357 32.221 32.600 -0.037 0.000 1.408 141 M HN 0.311 nan 8.290 nan 0.000 0.463 142 E N -0.058 120.125 120.200 -0.028 0.000 2.435 142 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 142 E C 0.274 176.859 176.600 -0.025 0.000 1.029 142 E CA 0.150 56.532 56.400 -0.030 0.000 0.865 142 E CB -0.113 29.572 29.700 -0.026 0.000 0.833 142 E HN 0.188 nan 8.360 nan 0.000 0.510 143 V N 3.735 123.640 119.914 -0.016 0.000 2.557 143 V HA -0.057 4.063 4.120 -0.000 0.000 0.301 143 V C -1.298 174.783 176.094 -0.022 0.000 1.026 143 V CA -0.654 61.640 62.300 -0.010 0.000 1.137 143 V CB 0.841 32.665 31.823 0.001 0.000 0.917 143 V HN 0.118 nan 8.190 nan 0.000 0.484 144 P HA -0.183 nan 4.420 nan 0.000 0.216 144 P C 1.316 178.590 177.300 -0.044 0.000 1.157 144 P CA 1.188 64.267 63.100 -0.035 0.000 0.880 144 P CB 0.247 31.933 31.700 -0.024 0.000 0.791 145 E N -1.014 119.173 120.200 -0.021 0.000 2.265 145 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 145 E C 0.338 176.925 176.600 -0.022 0.000 0.996 145 E CA 0.363 56.756 56.400 -0.011 0.000 0.832 145 E CB -0.732 28.984 29.700 0.026 0.000 0.756 145 E HN 0.073 nan 8.360 nan 0.000 0.491 146 V N 1.074 120.972 119.914 -0.028 0.000 2.439 146 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 146 V C 0.962 176.967 176.094 -0.148 0.000 1.040 146 V CA 0.535 62.819 62.300 -0.027 0.000 1.002 146 V CB 0.895 32.716 31.823 -0.004 0.000 1.000 146 V HN 0.226 nan 8.190 nan 0.000 0.477 147 A N 5.726 128.366 122.820 -0.300 0.000 2.035 147 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 147 A C 0.535 177.682 177.584 -0.728 0.000 1.206 147 A CA 0.174 51.752 52.037 -0.766 0.000 0.773 147 A CB 0.495 18.540 19.000 -1.592 0.000 0.878 147 A HN 0.723 nan 8.150 nan 0.000 0.469 148 W N -2.463 118.866 121.300 0.049 0.000 3.062 148 W HA 0.689 5.349 4.660 -0.000 0.000 0.336 148 W C -0.583 175.949 176.519 0.021 0.000 1.224 148 W CA -0.658 56.705 57.345 0.030 0.000 1.159 148 W CB 1.539 31.012 29.460 0.022 0.000 1.454 148 W HN 0.246 nan 8.180 nan 0.000 0.569 149 A N 1.342 124.332 122.820 0.283 0.000 2.574 149 A HA 0.793 5.113 4.320 -0.000 0.000 0.297 149 A C -2.074 175.637 177.584 0.211 0.000 1.062 149 A CA -0.700 51.427 52.037 0.149 0.000 0.686 149 A CB 1.651 20.686 19.000 0.058 0.000 1.285 149 A HN 0.650 nan 8.150 nan 0.000 0.403 150 Y N -0.428 119.973 120.300 0.169 0.000 2.524 150 Y HA 0.809 5.359 4.550 -0.000 0.000 0.344 150 Y C -1.058 174.986 175.900 0.240 0.000 1.012 150 Y CA -2.374 55.838 58.100 0.186 0.000 1.068 150 Y CB 1.104 39.626 38.460 0.103 0.000 1.249 150 Y HN 0.661 nan 8.280 nan 0.000 0.468 151 F N 2.974 123.115 119.950 0.317 0.000 2.405 151 F HA 0.732 5.259 4.527 -0.000 0.000 0.355 151 F C 0.171 176.116 175.800 0.242 0.000 1.121 151 F CA -1.722 56.387 58.000 0.182 0.000 1.112 151 F CB 1.142 40.216 39.000 0.124 0.000 1.126 151 F HN 0.850 nan 8.300 nan 0.000 0.481 152 G N 5.329 113.985 108.800 -0.240 0.000 2.696 152 G HA2 0.466 4.426 3.960 -0.000 0.000 0.329 152 G HA3 0.466 4.426 3.960 -0.000 0.000 0.329 152 G C 0.622 175.110 174.900 -0.686 0.000 0.973 152 G CA -0.008 44.927 45.100 -0.275 0.000 1.257 152 G HN 1.068 nan 8.290 nan 0.000 0.456 153 A N 2.326 124.587 122.820 -0.932 0.000 1.940 153 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 153 A C 2.248 179.731 177.584 -0.168 0.000 1.176 153 A CA 1.524 53.184 52.037 -0.628 0.000 0.631 153 A CB -0.091 18.699 19.000 -0.350 0.000 0.814 153 A HN 0.495 nan 8.150 nan 0.000 0.446 154 E N 0.642 120.749 120.200 -0.154 0.000 2.023 154 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 154 E C 1.426 178.014 176.600 -0.021 0.000 1.003 154 E CA 1.512 57.870 56.400 -0.070 0.000 0.809 154 E CB -0.574 29.073 29.700 -0.089 0.000 0.755 154 E HN 0.588 nan 8.360 nan 0.000 0.449 155 D N -0.422 119.970 120.400 -0.013 0.000 2.269 155 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 155 D C 1.807 178.153 176.300 0.078 0.000 0.963 155 D CA 0.411 54.429 54.000 0.030 0.000 0.864 155 D CB -0.189 40.641 40.800 0.049 0.000 0.936 155 D HN 0.200 nan 8.370 nan 0.000 0.505 156 Y N 2.021 122.308 120.300 -0.021 0.000 2.133 156 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 156 Y C 2.550 178.498 175.900 0.079 0.000 1.134 156 Y CA 2.373 60.520 58.100 0.078 0.000 1.133 156 Y CB -0.628 37.935 38.460 0.173 0.000 0.987 156 Y HN -0.001 nan 8.280 nan 0.000 0.502 157 T N -3.246 111.370 114.554 0.103 0.000 2.788 157 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 157 T C 1.840 176.506 174.700 -0.058 0.000 1.044 157 T CA 1.907 64.010 62.100 0.004 0.000 1.139 157 T CB -1.186 67.729 68.868 0.078 0.000 0.867 157 T HN 0.351 nan 8.240 nan 0.000 0.454 158 T N 1.767 116.303 114.554 -0.030 0.000 2.746 158 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 158 T C 1.757 176.423 174.700 -0.056 0.000 1.039 158 T CA 1.728 63.808 62.100 -0.032 0.000 1.142 158 T CB -0.736 68.124 68.868 -0.013 0.000 0.866 158 T HN 0.556 nan 8.240 nan 0.000 0.444 159 D N 0.330 120.684 120.400 -0.077 0.000 2.144 159 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 159 D C 1.569 177.788 176.300 -0.135 0.000 0.984 159 D CA 0.682 54.627 54.000 -0.090 0.000 0.834 159 D CB -0.156 40.599 40.800 -0.076 0.000 0.955 159 D HN 0.169 nan 8.370 nan 0.000 0.465 160 L N -0.724 120.370 121.223 -0.215 0.000 2.558 160 L HA 0.332 4.672 4.340 -0.000 0.000 0.225 160 L C 1.713 178.517 176.870 -0.110 0.000 1.128 160 L CA 0.836 55.560 54.840 -0.193 0.000 0.868 160 L CB 0.043 41.926 42.059 -0.294 0.000 1.006 160 L HN 0.250 nan 8.230 nan 0.000 0.454 161 G N -1.137 107.612 108.800 -0.086 0.000 2.149 161 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.235 161 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.235 161 G C 0.676 175.552 174.900 -0.039 0.000 1.018 161 G CA 0.081 45.150 45.100 -0.052 0.000 0.728 161 G HN 0.622 nan 8.290 nan 0.000 0.508 162 G N -0.887 107.888 108.800 -0.041 0.000 2.574 162 G HA2 0.697 4.656 3.960 -0.000 0.000 0.248 162 G HA3 0.697 4.656 3.960 -0.000 0.000 0.248 162 G C -0.087 174.814 174.900 0.002 0.000 1.422 162 G CA 0.099 45.192 45.100 -0.012 0.000 1.051 162 G HN 0.675 nan 8.290 nan 0.000 0.560 163 K N -0.934 119.478 120.400 0.021 0.000 2.546 163 K HA 0.349 4.669 4.320 -0.000 0.000 0.264 163 K C -0.787 175.834 176.600 0.034 0.000 0.937 163 K CA -0.803 55.496 56.287 0.020 0.000 0.833 163 K CB 1.638 34.145 32.500 0.012 0.000 1.378 163 K HN 0.315 nan 8.250 nan 0.000 0.432 164 R N 1.234 121.750 120.500 0.026 0.000 2.459 164 R HA 0.359 4.699 4.340 -0.000 0.000 0.281 164 R C -0.197 176.114 176.300 0.019 0.000 1.050 164 R CA -0.310 55.807 56.100 0.028 0.000 1.055 164 R CB 1.511 31.819 30.300 0.012 0.000 1.045 164 R HN 0.910 nan 8.270 nan 0.000 0.495 165 T N -1.687 112.879 114.554 0.021 0.000 2.901 165 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 165 T C -2.068 172.634 174.700 0.005 0.000 1.084 165 T CA -1.650 60.458 62.100 0.013 0.000 1.008 165 T CB 2.187 71.067 68.868 0.019 0.000 1.170 165 T HN 0.138 nan 8.240 nan 0.000 0.509 166 P HA 0.109 nan 4.420 nan 0.000 0.216 166 P C 1.794 179.086 177.300 -0.013 0.000 1.153 166 P CA 1.109 64.203 63.100 -0.011 0.000 0.848 166 P CB -0.351 31.343 31.700 -0.009 0.000 0.787 167 G N -0.926 107.872 108.800 -0.003 0.000 2.443 167 G HA2 0.017 3.976 3.960 -0.000 0.000 0.219 167 G HA3 0.017 3.976 3.960 -0.000 0.000 0.219 167 G C 1.238 176.142 174.900 0.007 0.000 1.131 167 G CA 0.691 45.790 45.100 -0.001 0.000 0.775 167 G HN 0.445 nan 8.290 nan 0.000 0.547 168 G N 0.051 108.863 108.800 0.019 0.000 2.179 168 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 168 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 168 G C 1.165 176.103 174.900 0.063 0.000 1.010 168 G CA 0.577 45.702 45.100 0.042 0.000 0.736 168 G HN 0.472 nan 8.290 nan 0.000 0.513 169 L N 0.439 121.694 121.223 0.053 0.000 2.261 169 L HA -0.083 4.257 4.340 -0.000 0.000 0.216 169 L C 2.849 179.772 176.870 0.089 0.000 1.114 169 L CA 1.733 56.610 54.840 0.062 0.000 0.777 169 L CB -0.269 41.818 42.059 0.046 0.000 0.910 169 L HN 0.593 nan 8.230 nan 0.000 0.440 170 E N 0.955 121.215 120.200 0.099 0.000 2.418 170 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 170 E C 1.344 178.074 176.600 0.216 0.000 1.026 170 E CA 1.453 57.933 56.400 0.133 0.000 0.862 170 E CB -0.076 29.692 29.700 0.115 0.000 0.799 170 E HN 0.464 nan 8.360 nan 0.000 0.518 171 V N -2.271 117.770 119.914 0.211 0.000 3.252 171 V HA 0.219 4.338 4.120 -0.000 0.000 0.320 171 V C 1.538 177.709 176.094 0.129 0.000 1.459 171 V CA -0.225 62.231 62.300 0.260 0.000 1.095 171 V CB -0.036 32.024 31.823 0.395 0.000 0.997 171 V HN 0.064 nan 8.190 nan 0.000 0.469 172 L N 0.746 122.038 121.223 0.115 0.000 2.046 172 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 172 L C 2.265 179.156 176.870 0.034 0.000 1.077 172 L CA 2.718 57.597 54.840 0.064 0.000 0.747 172 L CB -0.940 41.161 42.059 0.071 0.000 0.896 172 L HN 0.569 nan 8.230 nan 0.000 0.432 173 Y N 0.184 120.455 120.300 -0.047 0.000 2.097 173 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 173 Y C 2.382 178.170 175.900 -0.186 0.000 1.152 173 Y CA 2.268 60.324 58.100 -0.074 0.000 1.136 173 Y CB -0.589 37.865 38.460 -0.011 0.000 0.975 173 Y HN 0.232 nan 8.280 nan 0.000 0.498 174 A N 0.786 123.528 122.820 -0.130 0.000 1.877 174 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 174 A C 2.403 179.428 177.584 -0.931 0.000 1.186 174 A CA 1.811 53.482 52.037 -0.610 0.000 0.620 174 A CB -0.837 17.557 19.000 -1.009 0.000 0.822 174 A HN 0.540 nan 8.150 nan 0.000 0.443 175 R N -0.292 119.730 120.500 -0.798 0.000 2.096 175 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 175 R C 2.363 178.560 176.300 -0.173 0.000 1.127 175 R CA 1.610 57.406 56.100 -0.506 0.000 0.968 175 R CB -0.228 30.021 30.300 -0.085 0.000 0.861 175 R HN 0.557 nan 8.270 nan 0.000 0.440 176 S N 0.435 116.014 115.700 -0.203 0.000 2.383 176 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 176 S C 1.761 176.201 174.600 -0.266 0.000 1.026 176 S CA 1.022 59.121 58.200 -0.167 0.000 0.981 176 S CB -0.093 63.016 63.200 -0.153 0.000 0.818 176 S HN 0.401 nan 8.310 nan 0.000 0.472 177 Q N 0.823 120.381 119.800 -0.403 0.000 2.079 177 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 177 Q C 2.003 177.812 176.000 -0.319 0.000 0.974 177 Q CA 1.245 56.799 55.803 -0.415 0.000 0.840 177 Q CB -0.110 28.289 28.738 -0.564 0.000 0.898 177 Q HN 0.341 nan 8.270 nan 0.000 0.430 178 V N 0.810 120.529 119.914 -0.325 0.000 2.358 178 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 178 V C 2.321 178.257 176.094 -0.263 0.000 1.047 178 V CA 1.703 63.862 62.300 -0.234 0.000 1.035 178 V CB -0.960 30.767 31.823 -0.160 0.000 0.658 178 V HN 0.532 nan 8.190 nan 0.000 0.452 179 A N -0.168 122.439 122.820 -0.354 0.000 1.908 179 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 179 A C 2.159 179.572 177.584 -0.285 0.000 1.181 179 A CA 2.168 53.911 52.037 -0.490 0.000 0.627 179 A CB -0.571 18.145 19.000 -0.475 0.000 0.818 179 A HN 0.453 nan 8.150 nan 0.000 0.445 180 L N -0.350 120.737 121.223 -0.225 0.000 2.056 180 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 180 L C 2.628 179.403 176.870 -0.158 0.000 1.078 180 L CA 2.202 56.938 54.840 -0.174 0.000 0.749 180 L CB -0.856 41.099 42.059 -0.173 0.000 0.901 180 L HN 0.320 nan 8.230 nan 0.000 0.433 181 A N -0.537 122.181 122.820 -0.170 0.000 1.930 181 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 181 A C 2.434 179.947 177.584 -0.119 0.000 1.175 181 A CA 1.584 53.538 52.037 -0.138 0.000 0.627 181 A CB -1.059 17.859 19.000 -0.138 0.000 0.815 181 A HN 0.568 nan 8.150 nan 0.000 0.443 182 A N 0.101 122.838 122.820 -0.138 0.000 1.902 182 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 182 A C 2.169 179.692 177.584 -0.102 0.000 1.181 182 A CA 2.088 54.055 52.037 -0.117 0.000 0.623 182 A CB -0.433 18.478 19.000 -0.148 0.000 0.818 182 A HN 0.487 nan 8.150 nan 0.000 0.443 183 R N 0.301 120.733 120.500 -0.114 0.000 2.073 183 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 183 R C 1.744 178.000 176.300 -0.073 0.000 1.134 183 R CA 1.826 57.874 56.100 -0.087 0.000 0.952 183 R CB -1.009 29.238 30.300 -0.089 0.000 0.850 183 R HN 0.472 nan 8.270 nan 0.000 0.433 184 L N 0.258 121.433 121.223 -0.079 0.000 2.275 184 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 184 L C 1.648 178.481 176.870 -0.062 0.000 1.119 184 L CA 1.692 56.492 54.840 -0.068 0.000 0.790 184 L CB -0.427 41.587 42.059 -0.074 0.000 0.919 184 L HN 0.469 nan 8.230 nan 0.000 0.443 185 T N -5.086 109.428 114.554 -0.066 0.000 3.054 185 T HA 0.295 4.645 4.350 -0.000 0.000 0.255 185 T C 1.364 176.025 174.700 -0.065 0.000 1.035 185 T CA 0.348 62.411 62.100 -0.061 0.000 0.941 185 T CB 0.819 69.651 68.868 -0.061 0.000 1.026 185 T HN 0.348 nan 8.240 nan 0.000 0.533 186 G N 1.013 109.773 108.800 -0.065 0.000 2.143 186 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 186 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 186 G C -0.021 174.828 174.900 -0.085 0.000 0.991 186 G CA 0.037 45.097 45.100 -0.068 0.000 0.689 186 G HN 0.689 nan 8.290 nan 0.000 0.522 187 V N 0.670 120.534 119.914 -0.082 0.000 2.539 187 V HA 0.744 4.864 4.120 -0.000 0.000 0.292 187 V C 0.959 177.029 176.094 -0.041 0.000 1.045 187 V CA -0.265 61.983 62.300 -0.087 0.000 0.945 187 V CB 1.681 33.464 31.823 -0.067 0.000 0.993 187 V HN 1.088 nan 8.190 nan 0.000 0.464 188 A N 3.818 126.639 122.820 0.002 0.000 2.409 188 A HA 0.696 5.016 4.320 -0.000 0.000 0.267 188 A C 0.398 178.066 177.584 0.140 0.000 1.127 188 A CA 0.042 52.147 52.037 0.114 0.000 0.795 188 A CB 0.178 19.360 19.000 0.304 0.000 1.061 188 A HN 1.275 nan 8.150 nan 0.000 0.502 189 A N 3.334 126.189 122.820 0.059 0.000 2.274 189 A HA 0.636 4.956 4.320 -0.000 0.000 0.309 189 A C -0.353 177.379 177.584 0.247 0.000 1.226 189 A CA -0.406 51.660 52.037 0.048 0.000 0.853 189 A CB 0.195 18.990 19.000 -0.342 0.000 1.146 189 A HN 0.819 nan 8.150 nan 0.000 0.518 190 L N 2.482 123.922 121.223 0.363 0.000 2.287 190 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 190 L C -0.136 176.901 176.870 0.279 0.000 1.022 190 L CA -0.853 54.145 54.840 0.265 0.000 0.814 190 L CB 1.528 43.686 42.059 0.164 0.000 1.217 190 L HN 0.732 nan 8.230 nan 0.000 0.420 191 D N 2.579 122.949 120.400 -0.049 0.000 2.361 191 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 191 D C 0.198 176.358 176.300 -0.235 0.000 1.200 191 D CA -0.268 53.463 54.000 -0.448 0.000 0.915 191 D CB 0.867 41.378 40.800 -0.481 0.000 1.170 191 D HN 0.384 nan 8.370 nan 0.000 0.444 192 I N -0.956 119.457 120.570 -0.262 0.000 2.892 192 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 192 I C 0.016 176.020 176.117 -0.189 0.000 1.205 192 I CA -0.834 60.342 61.300 -0.207 0.000 1.409 192 I CB 0.358 38.234 38.000 -0.205 0.000 1.367 192 I HN -0.048 nan 8.210 nan 0.000 0.597 193 V N 5.419 125.222 119.914 -0.184 0.000 3.051 193 V HA 0.135 4.254 4.120 -0.000 0.000 0.306 193 V C 0.369 176.403 176.094 -0.100 0.000 1.083 193 V CA -0.378 61.843 62.300 -0.133 0.000 1.104 193 V CB 1.487 33.196 31.823 -0.189 0.000 1.027 193 V HN 0.582 nan 8.190 nan 0.000 0.483 194 V N 3.422 123.329 119.914 -0.012 0.000 2.326 194 V HA 0.193 4.312 4.120 -0.000 0.000 0.281 194 V C 0.988 177.108 176.094 0.043 0.000 1.015 194 V CA 0.114 62.424 62.300 0.017 0.000 0.823 194 V CB 1.301 33.188 31.823 0.108 0.000 1.009 194 V HN 1.104 nan 8.190 nan 0.000 0.436 195 T N 1.003 115.553 114.554 -0.007 0.000 3.118 195 T HA 0.110 4.460 4.350 -0.000 0.000 0.260 195 T C 0.862 175.562 174.700 -0.001 0.000 1.139 195 T CA 0.645 62.737 62.100 -0.012 0.000 1.085 195 T CB 0.112 68.960 68.868 -0.033 0.000 0.934 195 T HN 0.702 nan 8.240 nan 0.000 0.518 196 A N 1.717 124.544 122.820 0.013 0.000 2.527 196 A HA 0.608 4.927 4.320 -0.000 0.000 0.313 196 A C 0.857 178.439 177.584 -0.003 0.000 1.410 196 A CA -0.600 51.440 52.037 0.004 0.000 1.060 196 A CB -0.498 18.508 19.000 0.009 0.000 1.137 196 A HN 0.570 nan 8.150 nan 0.000 0.542 197 L N 1.903 123.103 121.223 -0.039 0.000 2.645 197 L HA 0.059 4.399 4.340 -0.000 0.000 0.234 197 L C 1.350 178.131 176.870 -0.149 0.000 1.165 197 L CA 0.512 55.283 54.840 -0.115 0.000 0.944 197 L CB -0.591 41.390 42.059 -0.130 0.000 1.149 197 L HN 0.952 nan 8.230 nan 0.000 0.446 198 N N -1.832 116.818 118.700 -0.083 0.000 2.193 198 N HA -0.009 4.731 4.740 -0.000 0.000 0.210 198 N C -0.419 175.061 175.510 -0.050 0.000 1.215 198 N CA -0.359 52.647 53.050 -0.074 0.000 0.901 198 N CB 0.499 38.957 38.487 -0.048 0.000 1.060 198 N HN 0.104 nan 8.380 nan 0.000 0.508 199 D N -0.167 120.216 120.400 -0.029 0.000 2.505 199 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 199 D C -2.088 174.225 176.300 0.022 0.000 1.164 199 D CA -2.023 51.975 54.000 -0.004 0.000 0.870 199 D CB 1.857 42.661 40.800 0.006 0.000 1.160 199 D HN -0.024 nan 8.370 nan 0.000 0.549 200 P HA -0.112 nan 4.420 nan 0.000 0.226 200 P C 0.719 178.084 177.300 0.109 0.000 1.153 200 P CA 0.709 63.840 63.100 0.052 0.000 0.777 200 P CB 0.692 32.404 31.700 0.019 0.000 0.794 201 E N -0.251 119.992 120.200 0.073 0.000 2.112 201 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 201 E C 2.043 178.675 176.600 0.053 0.000 0.979 201 E CA 1.117 57.557 56.400 0.067 0.000 0.814 201 E CB -1.248 28.476 29.700 0.041 0.000 0.762 201 E HN 0.229 nan 8.360 nan 0.000 0.460 202 T N 1.136 115.721 114.554 0.052 0.000 2.708 202 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 202 T C 1.649 176.361 174.700 0.019 0.000 1.037 202 T CA 1.080 63.195 62.100 0.025 0.000 1.146 202 T CB -0.421 68.463 68.868 0.027 0.000 0.865 202 T HN 0.147 nan 8.240 nan 0.000 0.435 203 F N 1.934 121.854 119.950 -0.050 0.000 2.102 203 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 203 F C 2.569 178.299 175.800 -0.118 0.000 1.105 203 F CA 1.211 59.174 58.000 -0.061 0.000 1.239 203 F CB -0.058 38.923 39.000 -0.032 0.000 0.991 203 F HN -0.091 nan 8.300 nan 0.000 0.474 204 R N 0.099 120.690 120.500 0.151 0.000 2.083 204 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 204 R C 2.383 178.480 176.300 -0.338 0.000 1.137 204 R CA 1.396 57.471 56.100 -0.041 0.000 0.951 204 R CB -0.952 29.459 30.300 0.185 0.000 0.851 204 R HN 0.409 nan 8.270 nan 0.000 0.434 205 A N 0.954 123.674 122.820 -0.167 0.000 1.930 205 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 205 A C 1.903 179.345 177.584 -0.236 0.000 1.175 205 A CA 1.493 53.432 52.037 -0.164 0.000 0.627 205 A CB -0.366 18.588 19.000 -0.076 0.000 0.815 205 A HN 0.270 nan 8.150 nan 0.000 0.443 206 D N 0.157 120.389 120.400 -0.280 0.000 2.117 206 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 206 D C 2.122 178.191 176.300 -0.384 0.000 0.982 206 D CA 1.351 55.168 54.000 -0.305 0.000 0.828 206 D CB -0.102 40.495 40.800 -0.339 0.000 0.967 206 D HN 0.308 nan 8.370 nan 0.000 0.464 207 A N 0.887 123.355 122.820 -0.585 0.000 1.933 207 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 207 A C 2.137 179.413 177.584 -0.514 0.000 1.175 207 A CA 1.722 53.448 52.037 -0.519 0.000 0.628 207 A CB -0.628 17.985 19.000 -0.645 0.000 0.814 207 A HN 0.376 nan 8.150 nan 0.000 0.444 208 E N -0.814 118.996 120.200 -0.650 0.000 2.153 208 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 208 E C 2.129 178.633 176.600 -0.161 0.000 0.988 208 E CA 1.437 57.618 56.400 -0.365 0.000 0.811 208 E CB -0.084 29.477 29.700 -0.232 0.000 0.746 208 E HN 0.630 nan 8.360 nan 0.000 0.466 209 Q N -0.015 119.696 119.800 -0.147 0.000 2.079 209 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 209 Q C 1.988 177.989 176.000 0.002 0.000 0.974 209 Q CA 2.059 57.825 55.803 -0.061 0.000 0.840 209 Q CB -0.768 27.928 28.738 -0.069 0.000 0.898 209 Q HN 0.309 nan 8.270 nan 0.000 0.430 210 G N 0.132 108.932 108.800 0.002 0.000 2.418 210 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 210 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 210 G C 1.587 176.704 174.900 0.363 0.000 1.158 210 G CA 0.897 46.079 45.100 0.137 0.000 0.771 210 G HN 0.347 nan 8.290 nan 0.000 0.545 211 R N 1.161 121.768 120.500 0.178 0.000 2.073 211 R HA 0.075 4.414 4.340 -0.000 0.000 0.234 211 R C 2.777 179.146 176.300 0.115 0.000 1.134 211 R CA 1.915 58.058 56.100 0.071 0.000 0.952 211 R CB -0.953 29.142 30.300 -0.342 0.000 0.850 211 R HN 0.232 nan 8.270 nan 0.000 0.433 212 A N 0.321 123.178 122.820 0.062 0.000 1.940 212 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 212 A C 2.181 179.816 177.584 0.084 0.000 1.176 212 A CA 1.525 53.596 52.037 0.057 0.000 0.631 212 A CB -0.606 18.413 19.000 0.030 0.000 0.814 212 A HN 0.384 nan 8.150 nan 0.000 0.446 213 L N -1.678 119.629 121.223 0.141 0.000 2.551 213 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 213 L C 1.721 178.654 176.870 0.105 0.000 1.153 213 L CA 0.689 55.616 54.840 0.146 0.000 0.851 213 L CB -0.071 42.135 42.059 0.244 0.000 0.959 213 L HN 0.629 nan 8.230 nan 0.000 0.451 214 G N -2.196 106.687 108.800 0.139 0.000 2.184 214 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.206 214 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.206 214 G C -0.059 174.858 174.900 0.027 0.000 0.995 214 G CA -0.701 44.426 45.100 0.044 0.000 0.651 214 G HN 0.130 nan 8.290 nan 0.000 0.511 215 Y N 1.610 122.016 120.300 0.177 0.000 2.411 215 Y HA 0.387 4.936 4.550 -0.000 0.000 0.333 215 Y C 1.863 177.921 175.900 0.264 0.000 1.186 215 Y CA 0.719 58.923 58.100 0.173 0.000 1.381 215 Y CB 1.476 40.024 38.460 0.146 0.000 1.273 215 Y HN 0.240 nan 8.280 nan 0.000 0.546 216 S N -0.167 115.667 115.700 0.223 0.000 2.524 216 S HA 0.500 4.970 4.470 -0.000 0.000 0.215 216 S C 0.569 175.182 174.600 0.022 0.000 0.986 216 S CA 0.223 58.558 58.200 0.224 0.000 0.911 216 S CB 0.145 63.439 63.200 0.157 0.000 0.805 216 S HN 0.866 nan 8.310 nan 0.000 0.501 217 G N 0.148 108.714 108.800 -0.390 0.000 2.600 217 G HA2 0.605 4.564 3.960 -0.000 0.000 0.293 217 G HA3 0.605 4.564 3.960 -0.000 0.000 0.293 217 G C -2.152 172.251 174.900 -0.829 0.000 1.408 217 G CA -0.881 43.855 45.100 -0.607 0.000 0.782 217 G HN 0.234 nan 8.290 nan 0.000 0.482 218 K N -0.019 120.077 120.400 -0.508 0.000 2.525 218 K HA 0.525 4.845 4.320 -0.000 0.000 0.254 218 K C -0.620 175.940 176.600 -0.067 0.000 0.934 218 K CA -0.771 55.341 56.287 -0.292 0.000 0.802 218 K CB 1.923 34.295 32.500 -0.214 0.000 1.295 218 K HN 0.421 nan 8.250 nan 0.000 0.433 219 L N 3.100 124.298 121.223 -0.041 0.000 2.456 219 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 219 L C -0.430 176.504 176.870 0.105 0.000 1.189 219 L CA -0.523 54.339 54.840 0.037 0.000 0.846 219 L CB 0.641 42.672 42.059 -0.046 0.000 1.111 219 L HN 0.618 nan 8.230 nan 0.000 0.475 220 C N 3.788 123.184 119.300 0.160 0.000 2.498 220 C HA 0.410 4.869 4.460 -0.000 0.000 0.316 220 C C 1.257 176.341 174.990 0.157 0.000 1.209 220 C CA -0.696 58.410 59.018 0.147 0.000 1.518 220 C CB 1.249 29.034 27.740 0.075 0.000 2.147 220 C HN 0.861 nan 8.230 nan 0.000 0.483 221 I N -0.805 119.824 120.570 0.100 0.000 4.139 221 I HA 0.306 4.476 4.170 -0.000 0.000 0.335 221 I C 0.387 176.560 176.117 0.093 0.000 1.327 221 I CA 0.591 61.936 61.300 0.075 0.000 1.112 221 I CB -0.015 37.986 38.000 0.001 0.000 1.058 221 I HN 0.647 nan 8.210 nan 0.000 0.396 222 H N 1.855 120.910 119.070 -0.025 0.000 2.856 222 H HA 0.349 4.905 4.556 -0.000 0.000 0.355 222 H C -2.493 172.785 175.328 -0.084 0.000 1.079 222 H CA -1.445 54.572 56.048 -0.051 0.000 1.240 222 H CB 2.806 32.530 29.762 -0.063 0.000 1.701 222 H HN -0.257 nan 8.280 nan 0.000 0.527 223 P HA -0.195 nan 4.420 nan 0.000 0.218 223 P C 1.124 178.420 177.300 -0.007 0.000 1.152 223 P CA 2.497 65.500 63.100 -0.161 0.000 0.857 223 P CB 0.101 31.645 31.700 -0.259 0.000 0.787 224 A N -0.611 122.370 122.820 0.268 0.000 1.972 224 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 224 A C 2.138 179.635 177.584 -0.145 0.000 1.169 224 A CA 1.449 53.535 52.037 0.083 0.000 0.635 224 A CB -1.112 17.921 19.000 0.054 0.000 0.810 224 A HN 0.261 nan 8.150 nan 0.000 0.446 225 Q N -0.423 119.236 119.800 -0.236 0.000 2.291 225 Q HA -0.066 4.274 4.340 -0.000 0.000 0.205 225 Q C 1.982 177.707 176.000 -0.459 0.000 0.970 225 Q CA 1.143 56.546 55.803 -0.668 0.000 0.876 225 Q CB -0.325 27.985 28.738 -0.712 0.000 0.935 225 Q HN 0.524 nan 8.270 nan 0.000 0.455 226 V N 1.204 120.963 119.914 -0.259 0.000 2.255 226 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 226 V C 2.337 178.178 176.094 -0.421 0.000 1.051 226 V CA 2.053 64.171 62.300 -0.302 0.000 1.018 226 V CB -1.016 30.663 31.823 -0.239 0.000 0.641 226 V HN 0.422 nan 8.190 nan 0.000 0.445 227 A N -0.311 122.362 122.820 -0.245 0.000 1.933 227 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 227 A C 2.202 179.769 177.584 -0.029 0.000 1.175 227 A CA 1.835 53.799 52.037 -0.121 0.000 0.628 227 A CB -0.539 18.433 19.000 -0.047 0.000 0.814 227 A HN 0.533 nan 8.150 nan 0.000 0.444 228 L N -0.941 120.251 121.223 -0.052 0.000 2.056 228 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 228 L C 3.093 180.216 176.870 0.422 0.000 1.078 228 L CA 0.979 55.904 54.840 0.141 0.000 0.749 228 L CB -0.691 41.347 42.059 -0.035 0.000 0.901 228 L HN 0.425 nan 8.230 nan 0.000 0.433 229 A N -0.273 122.760 122.820 0.355 0.000 1.877 229 A HA -0.245 4.074 4.320 -0.000 0.000 0.216 229 A C 1.985 179.918 177.584 0.581 0.000 1.186 229 A CA 1.645 54.043 52.037 0.601 0.000 0.620 229 A CB -1.090 18.156 19.000 0.410 0.000 0.822 229 A HN 0.521 nan 8.150 nan 0.000 0.443 230 H N -0.821 118.426 119.070 0.296 0.000 2.543 230 H HA -0.046 4.510 4.556 -0.000 0.000 0.286 230 H C 1.814 177.215 175.328 0.121 0.000 1.037 230 H CA 0.799 56.968 56.048 0.201 0.000 1.250 230 H CB 0.134 29.968 29.762 0.120 0.000 1.373 230 H HN 0.643 nan 8.280 nan 0.000 0.580 231 E N -0.015 120.312 120.200 0.213 0.000 2.216 231 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 231 E C 0.746 177.138 176.600 -0.347 0.000 0.988 231 E CA 0.806 57.152 56.400 -0.089 0.000 0.834 231 E CB 0.294 29.885 29.700 -0.181 0.000 0.772 231 E HN 0.611 nan 8.360 nan 0.000 0.479 232 Y N -1.692 118.613 120.300 0.008 0.000 2.535 232 Y HA 0.184 4.734 4.550 -0.000 0.000 0.264 232 Y C 0.365 176.028 175.900 -0.395 0.000 1.087 232 Y CA -0.195 57.754 58.100 -0.251 0.000 1.285 232 Y CB 0.575 38.756 38.460 -0.465 0.000 1.200 232 Y HN -0.153 nan 8.280 nan 0.000 0.514 233 F N 0.307 120.421 119.950 0.272 0.000 2.443 233 F HA 0.682 5.209 4.527 -0.000 0.000 0.335 233 F C 0.675 176.560 175.800 0.143 0.000 1.104 233 F CA -0.682 57.440 58.000 0.202 0.000 1.013 233 F CB 1.677 40.810 39.000 0.222 0.000 1.136 233 F HN 0.019 nan 8.300 nan 0.000 0.470 234 G N 0.000 108.959 108.800 0.266 0.000 5.446 234 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 234 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 234 G CA 0.000 45.188 45.100 0.147 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925