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 3mm5_1_D DATA FIRST_RESID 1 DATA SEQUENCE SETPLLDELE KGPWPSFVKE IKKTAELMEK AAAEGKDVKM PKGARGLLKQ DATA SEQUENCE LEISYKDKKT HWKHGGIVSV VGYGGGVIGR YSDLGEQIPE VEHFHTMRIN DATA SEQUENCE QPSGWFYSTK ALRGLCDVWE KWGSGLTNFH GSTGDIIFLG TRSEYLQPCF DATA SEQUENCE EDLGNLEIPF DIGGSGSDLR TPSACMGPAL CEFACYDTLE LCYDLTMTYQ DATA SEQUENCE DELHRPMWPY KFKIKCAGCP NDCVASKARS DFAIIGTWKD DIKVDQEAVK DATA SEQUENCE EYASWMDIEN EVVKLCPTGA IKWDGKELTI DNRECVRCMH CINKMPKALK DATA SEQUENCE PGDERGATIL IGGKAPFVEG AVIGWVAVPF VEVEKPYDEI KEILEAIWDW DATA SEQUENCE WDEEGKFRER IGELIWRKGM REFLKVIGRE ADVRMVKAPR NNPFMFFEKD DATA SEQUENCE ELKPSAYTEE LKKRGMW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 E N 1.543 121.724 120.200 -0.031 0.000 2.077 2 E HA -0.050 4.301 4.350 0.002 0.000 0.193 2 E C 1.064 177.639 176.600 -0.041 0.000 0.989 2 E CA 1.787 58.165 56.400 -0.036 0.000 0.800 2 E CB 0.073 29.749 29.700 -0.041 0.000 0.746 2 E HN 0.798 nan 8.360 nan 0.000 0.452 3 T N -1.710 112.816 114.554 -0.046 0.000 3.585 3 T HA 0.248 4.599 4.350 0.002 0.000 0.252 3 T C -2.218 172.452 174.700 -0.050 0.000 1.382 3 T CA -1.431 60.634 62.100 -0.058 0.000 1.584 3 T CB 1.283 70.100 68.868 -0.084 0.000 0.892 3 T HN -0.143 nan 8.240 nan 0.000 0.671 4 P HA -0.036 nan 4.420 nan 0.000 0.217 4 P C 1.607 178.909 177.300 0.003 0.000 1.150 4 P CA 0.607 63.700 63.100 -0.010 0.000 0.832 4 P CB 0.247 31.948 31.700 0.002 0.000 0.787 5 L N -1.041 120.194 121.223 0.021 0.000 2.005 5 L HA -0.110 4.231 4.340 0.002 0.000 0.207 5 L C 2.837 179.722 176.870 0.024 0.000 1.072 5 L CA 1.257 56.144 54.840 0.078 0.000 0.744 5 L CB -1.131 41.033 42.059 0.176 0.000 0.895 5 L HN -0.132 nan 8.230 nan 0.000 0.433 6 L N -0.410 120.738 121.223 -0.126 0.000 2.191 6 L HA -0.202 4.139 4.340 0.002 0.000 0.212 6 L C 2.105 178.881 176.870 -0.156 0.000 1.103 6 L CA 0.725 55.419 54.840 -0.243 0.000 0.769 6 L CB -0.590 41.268 42.059 -0.336 0.000 0.908 6 L HN 0.265 nan 8.230 nan 0.000 0.438 7 D N -0.063 120.279 120.400 -0.097 0.000 2.123 7 D HA -0.192 4.449 4.640 0.002 0.000 0.196 7 D C 2.159 178.429 176.300 -0.050 0.000 0.992 7 D CA 0.870 54.825 54.000 -0.076 0.000 0.833 7 D CB -0.046 40.725 40.800 -0.049 0.000 0.954 7 D HN 0.185 nan 8.370 nan 0.000 0.455 8 E N 0.103 120.295 120.200 -0.013 0.000 2.171 8 E HA -0.134 4.217 4.350 0.002 0.000 0.197 8 E C 1.880 178.491 176.600 0.019 0.000 0.997 8 E CA 0.464 56.874 56.400 0.017 0.000 0.810 8 E CB -0.104 29.627 29.700 0.051 0.000 0.738 8 E HN 0.384 nan 8.360 nan 0.000 0.467 9 L N 0.294 121.515 121.223 -0.003 0.000 2.627 9 L HA 0.009 4.350 4.340 0.002 0.000 0.233 9 L C 1.722 178.536 176.870 -0.093 0.000 1.144 9 L CA 0.248 55.083 54.840 -0.008 0.000 0.892 9 L CB -0.049 42.013 42.059 0.005 0.000 1.039 9 L HN -0.007 nan 8.230 nan 0.000 0.442 10 E N -0.037 120.109 120.200 -0.091 0.000 2.452 10 E HA 0.038 4.389 4.350 0.002 0.000 0.197 10 E C 0.328 176.911 176.600 -0.029 0.000 1.022 10 E CA -0.017 56.333 56.400 -0.084 0.000 0.890 10 E CB 0.566 30.207 29.700 -0.097 0.000 0.918 10 E HN 0.358 nan 8.360 nan 0.000 0.496 11 K N 0.454 120.851 120.400 -0.005 0.000 2.202 11 K HA 0.388 4.709 4.320 0.002 0.000 0.264 11 K C 0.119 176.746 176.600 0.045 0.000 1.010 11 K CA 0.363 56.661 56.287 0.017 0.000 0.940 11 K CB 1.244 33.757 32.500 0.021 0.000 0.983 11 K HN 0.133 nan 8.250 nan 0.000 0.475 12 G N 1.858 110.689 108.800 0.051 0.000 2.629 12 G HA2 -0.129 3.832 3.960 0.002 0.000 0.686 12 G HA3 -0.129 3.832 3.960 0.002 0.000 0.686 12 G C -1.818 173.140 174.900 0.095 0.000 1.232 12 G CA -0.778 44.370 45.100 0.081 0.000 0.803 12 G HN 0.509 nan 8.290 nan 0.000 0.638 13 P HA 0.039 nan 4.420 nan 0.000 0.221 13 P C 0.920 178.330 177.300 0.183 0.000 1.155 13 P CA 0.658 63.831 63.100 0.122 0.000 0.812 13 P CB 0.168 31.939 31.700 0.120 0.000 0.801 14 W N 4.145 125.463 121.300 0.030 0.000 2.223 14 W HA 0.117 4.778 4.660 0.002 0.000 0.334 14 W C -2.086 174.459 176.519 0.043 0.000 1.334 14 W CA -1.526 55.843 57.345 0.040 0.000 1.246 14 W CB 0.357 29.851 29.460 0.055 0.000 1.184 14 W HN -0.033 nan 8.180 nan 0.000 0.563 15 P HA -0.060 nan 4.420 nan 0.000 0.267 15 P C -0.497 176.709 177.300 -0.157 0.000 1.209 15 P CA 0.220 63.127 63.100 -0.320 0.000 0.763 15 P CB 1.144 32.576 31.700 -0.447 0.000 0.816 16 S N 2.751 118.419 115.700 -0.052 0.000 2.499 16 S HA 0.211 4.682 4.470 0.002 0.000 0.275 16 S C 1.199 175.790 174.600 -0.015 0.000 1.257 16 S CA -0.817 57.375 58.200 -0.013 0.000 1.050 16 S CB -0.344 62.795 63.200 -0.102 0.000 0.937 16 S HN 0.371 nan 8.310 nan 0.000 0.490 17 F N 4.513 124.492 119.950 0.048 0.000 2.234 17 F HA 0.035 4.563 4.527 0.002 0.000 0.299 17 F C 1.538 177.360 175.800 0.037 0.000 1.087 17 F CA 0.776 58.807 58.000 0.052 0.000 1.340 17 F CB -0.869 38.186 39.000 0.093 0.000 1.031 17 F HN 0.400 nan 8.300 nan 0.000 0.500 18 V N 1.592 120.947 119.914 -0.932 0.000 2.427 18 V HA -0.289 3.832 4.120 0.002 0.000 0.248 18 V C 2.678 178.619 176.094 -0.254 0.000 1.051 18 V CA 2.260 64.201 62.300 -0.599 0.000 1.048 18 V CB -0.926 30.499 31.823 -0.662 0.000 0.666 18 V HN 0.509 nan 8.190 nan 0.000 0.456 19 K N 0.062 120.337 120.400 -0.207 0.000 2.148 19 K HA -0.192 4.129 4.320 0.002 0.000 0.204 19 K C 1.997 178.560 176.600 -0.062 0.000 1.050 19 K CA 1.454 57.673 56.287 -0.112 0.000 0.942 19 K CB -0.098 32.344 32.500 -0.096 0.000 0.724 19 K HN 0.372 nan 8.250 nan 0.000 0.446 20 E N 0.878 121.058 120.200 -0.033 0.000 2.072 20 E HA -0.131 4.220 4.350 0.002 0.000 0.191 20 E C 2.085 178.710 176.600 0.040 0.000 0.985 20 E CA 1.160 57.572 56.400 0.020 0.000 0.801 20 E CB -0.114 29.631 29.700 0.075 0.000 0.750 20 E HN 0.464 nan 8.360 nan 0.000 0.452 21 I N 0.928 121.525 120.570 0.045 0.000 2.286 21 I HA -0.215 3.956 4.170 0.002 0.000 0.245 21 I C 2.387 178.516 176.117 0.020 0.000 1.104 21 I CA 0.946 62.285 61.300 0.065 0.000 1.397 21 I CB -0.149 37.901 38.000 0.085 0.000 1.072 21 I HN -0.028 nan 8.210 nan 0.000 0.417 22 K N 0.792 121.178 120.400 -0.022 0.000 2.097 22 K HA -0.217 4.104 4.320 0.002 0.000 0.206 22 K C 2.202 178.786 176.600 -0.025 0.000 1.049 22 K CA 1.204 57.470 56.287 -0.034 0.000 0.933 22 K CB -0.126 32.338 32.500 -0.059 0.000 0.717 22 K HN 0.208 nan 8.250 nan 0.000 0.442 23 K N 0.560 120.947 120.400 -0.022 0.000 2.057 23 K HA -0.105 4.217 4.320 0.002 0.000 0.206 23 K C 1.891 178.484 176.600 -0.013 0.000 1.050 23 K CA 1.533 57.807 56.287 -0.021 0.000 0.935 23 K CB 0.047 32.533 32.500 -0.023 0.000 0.715 23 K HN 0.067 nan 8.250 nan 0.000 0.439 24 T N 0.911 115.468 114.554 0.005 0.000 2.708 24 T HA -0.131 4.220 4.350 0.002 0.000 0.266 24 T C 1.902 176.600 174.700 -0.002 0.000 1.037 24 T CA 1.388 63.496 62.100 0.013 0.000 1.146 24 T CB -0.289 68.611 68.868 0.054 0.000 0.865 24 T HN 0.366 nan 8.240 nan 0.000 0.435 25 A N 1.823 124.645 122.820 0.004 0.000 1.877 25 A HA -0.159 4.163 4.320 0.002 0.000 0.216 25 A C 2.208 179.778 177.584 -0.024 0.000 1.186 25 A CA 1.687 53.719 52.037 -0.008 0.000 0.620 25 A CB -0.634 18.363 19.000 -0.006 0.000 0.822 25 A HN 0.584 nan 8.150 nan 0.000 0.443 26 E N -0.382 119.803 120.200 -0.025 0.000 2.153 26 E HA -0.120 4.231 4.350 0.002 0.000 0.194 26 E C 1.833 178.412 176.600 -0.035 0.000 0.988 26 E CA 1.056 57.437 56.400 -0.031 0.000 0.811 26 E CB -0.205 29.477 29.700 -0.031 0.000 0.746 26 E HN 0.632 nan 8.360 nan 0.000 0.466 27 L N -0.198 121.003 121.223 -0.036 0.000 2.253 27 L HA 0.008 4.349 4.340 0.002 0.000 0.205 27 L C 2.407 179.243 176.870 -0.056 0.000 1.078 27 L CA 0.136 54.950 54.840 -0.043 0.000 0.805 27 L CB -0.187 41.848 42.059 -0.040 0.000 0.963 27 L HN 0.179 nan 8.230 nan 0.000 0.459 28 M N 0.123 119.686 119.600 -0.061 0.000 2.117 28 M HA -0.200 4.281 4.480 0.002 0.000 0.262 28 M C 1.995 178.246 176.300 -0.081 0.000 1.065 28 M CA 1.818 57.067 55.300 -0.085 0.000 1.114 28 M CB -0.844 31.701 32.600 -0.092 0.000 1.361 28 M HN 0.253 nan 8.290 nan 0.000 0.408 29 E N -0.226 119.938 120.200 -0.061 0.000 2.150 29 E HA -0.173 4.178 4.350 0.002 0.000 0.193 29 E C 2.049 178.617 176.600 -0.054 0.000 0.985 29 E CA 0.878 57.245 56.400 -0.055 0.000 0.814 29 E CB -0.058 29.616 29.700 -0.042 0.000 0.752 29 E HN 0.414 nan 8.360 nan 0.000 0.466 30 K N 0.840 121.209 120.400 -0.051 0.000 2.057 30 K HA -0.147 4.174 4.320 0.002 0.000 0.207 30 K C 2.116 178.682 176.600 -0.056 0.000 1.049 30 K CA 1.197 57.455 56.287 -0.049 0.000 0.931 30 K CB -0.084 32.389 32.500 -0.044 0.000 0.714 30 K HN 0.093 nan 8.250 nan 0.000 0.440 31 A N 0.933 123.713 122.820 -0.068 0.000 1.877 31 A HA -0.100 4.221 4.320 0.002 0.000 0.216 31 A C 2.309 179.842 177.584 -0.086 0.000 1.186 31 A CA 1.908 53.897 52.037 -0.080 0.000 0.620 31 A CB -0.858 18.084 19.000 -0.098 0.000 0.822 31 A HN 0.464 nan 8.150 nan 0.000 0.443 32 A N -0.519 122.246 122.820 -0.091 0.000 2.015 32 A HA 0.266 4.587 4.320 0.002 0.000 0.219 32 A C 2.353 179.896 177.584 -0.068 0.000 1.163 32 A CA 1.742 53.724 52.037 -0.091 0.000 0.646 32 A CB -0.705 18.239 19.000 -0.094 0.000 0.806 32 A HN 0.992 nan 8.150 nan 0.000 0.448 33 A N -0.340 122.445 122.820 -0.058 0.000 2.016 33 A HA -0.025 4.296 4.320 0.002 0.000 0.217 33 A C 1.734 179.291 177.584 -0.045 0.000 1.162 33 A CA 1.175 53.184 52.037 -0.046 0.000 0.662 33 A CB -0.278 18.698 19.000 -0.040 0.000 0.812 33 A HN 0.578 nan 8.150 nan 0.000 0.450 34 E N -1.226 118.944 120.200 -0.050 0.000 2.502 34 E HA 0.216 4.568 4.350 0.002 0.000 0.194 34 E C 1.023 177.593 176.600 -0.051 0.000 1.062 34 E CA 0.260 56.632 56.400 -0.047 0.000 0.867 34 E CB -0.089 29.582 29.700 -0.048 0.000 0.888 34 E HN 0.717 nan 8.360 nan 0.000 0.510 35 G N 2.184 110.949 108.800 -0.059 0.000 2.141 35 G HA2 -0.283 3.678 3.960 0.002 0.000 0.242 35 G HA3 -0.283 3.678 3.960 0.002 0.000 0.242 35 G C 0.132 174.985 174.900 -0.077 0.000 0.982 35 G CA -0.070 44.993 45.100 -0.062 0.000 0.662 35 G HN 0.113 nan 8.290 nan 0.000 0.527 36 K N 0.268 120.615 120.400 -0.089 0.000 2.355 36 K HA 0.203 4.524 4.320 0.002 0.000 0.270 36 K C -0.183 176.328 176.600 -0.148 0.000 1.003 36 K CA -0.284 55.937 56.287 -0.110 0.000 0.957 36 K CB 0.505 32.938 32.500 -0.112 0.000 0.939 36 K HN 0.145 nan 8.250 nan 0.000 0.482 37 D N 2.478 122.772 120.400 -0.176 0.000 2.441 37 D HA 0.088 4.729 4.640 0.002 0.000 0.243 37 D C -1.305 174.788 176.300 -0.345 0.000 1.257 37 D CA 0.071 53.923 54.000 -0.246 0.000 1.027 37 D CB 0.061 40.710 40.800 -0.252 0.000 1.084 37 D HN 0.011 nan 8.370 nan 0.000 0.514 38 V N 5.339 125.063 119.914 -0.317 0.000 2.482 38 V HA 0.193 4.314 4.120 0.002 0.000 0.295 38 V C 0.926 176.807 176.094 -0.355 0.000 1.026 38 V CA -0.797 61.288 62.300 -0.358 0.000 0.856 38 V CB 1.822 33.489 31.823 -0.260 0.000 1.001 38 V HN 0.303 nan 8.190 nan 0.000 0.424 39 K N 3.140 123.242 120.400 -0.495 0.000 2.211 39 K HA 0.304 4.625 4.320 0.002 0.000 0.201 39 K C 0.430 176.867 176.600 -0.272 0.000 1.052 39 K CA 1.039 57.043 56.287 -0.472 0.000 0.973 39 K CB 0.281 32.193 32.500 -0.979 0.000 0.766 39 K HN 0.524 nan 8.250 nan 0.000 0.466 40 M N 2.195 121.630 119.600 -0.275 0.000 2.634 40 M HA 0.137 4.618 4.480 0.002 0.000 0.211 40 M C -1.911 174.319 176.300 -0.117 0.000 1.019 40 M CA -1.468 53.762 55.300 -0.117 0.000 0.834 40 M CB 1.697 34.254 32.600 -0.072 0.000 1.376 40 M HN -0.197 nan 8.290 nan 0.000 0.465 41 P HA -0.089 nan 4.420 nan 0.000 0.220 41 P C 0.364 177.639 177.300 -0.041 0.000 1.152 41 P CA 1.189 64.237 63.100 -0.087 0.000 0.812 41 P CB 0.134 31.786 31.700 -0.081 0.000 0.792 42 K N -0.157 120.235 120.400 -0.014 0.000 2.458 42 K HA 0.149 4.470 4.320 0.002 0.000 0.194 42 K C 2.089 178.713 176.600 0.040 0.000 1.024 42 K CA 0.322 56.612 56.287 0.005 0.000 1.108 42 K CB -0.517 31.985 32.500 0.004 0.000 0.846 42 K HN 0.095 nan 8.250 nan 0.000 0.518 43 G N 1.715 110.561 108.800 0.077 0.000 2.480 43 G HA2 -0.309 3.652 3.960 0.002 0.000 0.216 43 G HA3 -0.309 3.652 3.960 0.002 0.000 0.216 43 G C 1.580 176.608 174.900 0.213 0.000 1.200 43 G CA 0.986 46.221 45.100 0.224 0.000 0.782 43 G HN 0.359 nan 8.290 nan 0.000 0.554 44 A N 0.251 123.159 122.820 0.147 0.000 1.929 44 A HA 0.099 4.420 4.320 0.002 0.000 0.216 44 A C 2.334 179.951 177.584 0.055 0.000 1.176 44 A CA 1.742 53.861 52.037 0.138 0.000 0.628 44 A CB -0.394 18.669 19.000 0.104 0.000 0.816 44 A HN 0.352 nan 8.150 nan 0.000 0.444 45 R N -0.494 120.016 120.500 0.018 0.000 2.081 45 R HA -0.091 4.250 4.340 0.002 0.000 0.235 45 R C 2.260 178.535 176.300 -0.042 0.000 1.131 45 R CA 1.514 57.605 56.100 -0.015 0.000 0.960 45 R CB -0.688 29.598 30.300 -0.022 0.000 0.856 45 R HN 0.457 nan 8.270 nan 0.000 0.436 46 G N 1.639 110.407 108.800 -0.054 0.000 2.469 46 G HA2 -0.280 3.682 3.960 0.002 0.000 0.219 46 G HA3 -0.280 3.682 3.960 0.002 0.000 0.219 46 G C 1.360 176.162 174.900 -0.163 0.000 1.150 46 G CA 0.637 45.671 45.100 -0.110 0.000 0.763 46 G HN 0.269 nan 8.290 nan 0.000 0.561 47 L N -0.015 121.107 121.223 -0.170 0.000 2.017 47 L HA -0.024 4.317 4.340 0.002 0.000 0.208 47 L C 2.763 179.614 176.870 -0.032 0.000 1.073 47 L CA 1.870 56.631 54.840 -0.132 0.000 0.745 47 L CB -0.816 41.227 42.059 -0.027 0.000 0.894 47 L HN 0.261 nan 8.230 nan 0.000 0.432 48 L N 0.626 121.840 121.223 -0.014 0.000 2.013 48 L HA -0.276 4.066 4.340 0.002 0.000 0.212 48 L C 2.661 179.494 176.870 -0.062 0.000 1.073 48 L CA 2.006 56.831 54.840 -0.026 0.000 0.753 48 L CB -0.525 41.515 42.059 -0.032 0.000 0.890 48 L HN 0.208 nan 8.230 nan 0.000 0.432 49 K N -1.164 119.189 120.400 -0.080 0.000 2.026 49 K HA -0.247 4.074 4.320 0.002 0.000 0.208 49 K C 2.135 178.662 176.600 -0.121 0.000 1.048 49 K CA 1.778 58.007 56.287 -0.096 0.000 0.929 49 K CB -0.254 32.186 32.500 -0.100 0.000 0.713 49 K HN 0.484 nan 8.250 nan 0.000 0.439 50 Q N 0.955 120.661 119.800 -0.157 0.000 2.050 50 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 50 Q C 2.129 178.072 176.000 -0.096 0.000 0.980 50 Q CA 1.333 57.010 55.803 -0.212 0.000 0.840 50 Q CB -0.107 28.421 28.738 -0.349 0.000 0.898 50 Q HN 0.179 nan 8.270 nan 0.000 0.424 51 L N 1.147 122.359 121.223 -0.019 0.000 2.079 51 L HA -0.184 4.157 4.340 0.002 0.000 0.210 51 L C 2.141 179.040 176.870 0.048 0.000 1.081 51 L CA 2.232 57.120 54.840 0.081 0.000 0.752 51 L CB -0.553 41.562 42.059 0.093 0.000 0.896 51 L HN 0.333 nan 8.230 nan 0.000 0.433 52 E N -0.169 120.004 120.200 -0.044 0.000 2.077 52 E HA -0.208 4.143 4.350 0.002 0.000 0.193 52 E C 2.084 178.717 176.600 0.055 0.000 0.989 52 E CA 1.811 58.190 56.400 -0.035 0.000 0.800 52 E CB -0.332 29.329 29.700 -0.065 0.000 0.746 52 E HN 0.609 nan 8.360 nan 0.000 0.452 53 I N -0.160 120.411 120.570 0.002 0.000 2.252 53 I HA -0.227 3.944 4.170 0.002 0.000 0.245 53 I C 2.393 178.591 176.117 0.136 0.000 1.102 53 I CA 0.944 62.236 61.300 -0.012 0.000 1.385 53 I CB -0.299 37.572 38.000 -0.216 0.000 1.064 53 I HN 0.046 nan 8.210 nan 0.000 0.414 54 S N -0.171 115.659 115.700 0.218 0.000 2.365 54 S HA -0.230 4.241 4.470 0.002 0.000 0.225 54 S C 2.012 176.782 174.600 0.283 0.000 1.039 54 S CA 1.577 59.969 58.200 0.320 0.000 1.033 54 S CB -0.422 62.965 63.200 0.312 0.000 0.887 54 S HN 0.390 nan 8.310 nan 0.000 0.447 55 Y N 1.205 121.559 120.300 0.091 0.000 2.224 55 Y HA -0.197 4.354 4.550 0.002 0.000 0.289 55 Y C 2.488 178.425 175.900 0.062 0.000 1.146 55 Y CA 1.485 59.632 58.100 0.079 0.000 1.182 55 Y CB -0.070 38.439 38.460 0.081 0.000 0.983 55 Y HN 0.135 nan 8.280 nan 0.000 0.524 56 K N 0.591 121.113 120.400 0.204 0.000 2.025 56 K HA -0.150 4.171 4.320 0.002 0.000 0.207 56 K C 1.202 177.856 176.600 0.091 0.000 1.049 56 K CA 2.127 58.486 56.287 0.120 0.000 0.933 56 K CB -0.238 32.316 32.500 0.091 0.000 0.714 56 K HN 0.080 nan 8.250 nan 0.000 0.438 57 D N 0.666 121.136 120.400 0.117 0.000 2.317 57 D HA -0.029 4.613 4.640 0.002 0.000 0.211 57 D C -0.297 176.030 176.300 0.046 0.000 0.966 57 D CA 0.534 54.592 54.000 0.097 0.000 0.876 57 D CB 0.088 40.992 40.800 0.174 0.000 0.927 57 D HN 0.246 nan 8.370 nan 0.000 0.519 58 K N 0.339 120.759 120.400 0.034 0.000 3.148 58 K HA -0.241 4.080 4.320 0.002 0.000 0.267 58 K C -0.181 176.406 176.600 -0.021 0.000 0.996 58 K CA 0.636 56.912 56.287 -0.019 0.000 0.737 58 K CB -1.604 30.879 32.500 -0.029 0.000 1.308 58 K HN 0.404 nan 8.250 nan 0.000 0.470 59 K N -2.148 118.243 120.400 -0.014 0.000 2.575 59 K HA 0.353 4.675 4.320 0.002 0.000 0.279 59 K C -0.569 175.986 176.600 -0.075 0.000 0.969 59 K CA -0.971 55.281 56.287 -0.058 0.000 0.868 59 K CB 1.777 34.212 32.500 -0.109 0.000 1.457 59 K HN -0.065 nan 8.250 nan 0.000 0.426 60 T N -0.123 114.401 114.554 -0.051 0.000 2.856 60 T HA 0.101 4.452 4.350 0.002 0.000 0.306 60 T C -0.093 174.465 174.700 -0.237 0.000 1.062 60 T CA 0.397 62.499 62.100 0.004 0.000 1.083 60 T CB 0.092 69.048 68.868 0.145 0.000 0.984 60 T HN 0.689 nan 8.240 nan 0.000 0.542 61 H N 1.052 120.036 119.070 -0.143 0.000 2.662 61 H HA 0.312 4.869 4.556 0.002 0.000 0.268 61 H C -0.845 174.289 175.328 -0.323 0.000 1.152 61 H CA -0.490 55.410 56.048 -0.246 0.000 1.072 61 H CB 0.304 29.878 29.762 -0.313 0.000 1.660 61 H HN 0.511 nan 8.280 nan 0.000 0.584 62 W N 2.613 123.987 121.300 0.124 0.000 2.381 62 W HA 0.345 5.006 4.660 0.002 0.000 0.329 62 W C 0.290 176.874 176.519 0.108 0.000 1.157 62 W CA -0.876 56.544 57.345 0.126 0.000 1.240 62 W CB 1.034 30.563 29.460 0.115 0.000 1.199 62 W HN -0.002 nan 8.180 nan 0.000 0.579 63 K N 0.769 121.410 120.400 0.401 0.000 2.331 63 K HA 0.440 4.762 4.320 0.002 0.000 0.238 63 K C -0.378 176.391 176.600 0.281 0.000 1.058 63 K CA -1.009 55.454 56.287 0.294 0.000 0.871 63 K CB 0.801 33.451 32.500 0.249 0.000 1.292 63 K HN 0.422 nan 8.250 nan 0.000 0.470 64 H N -0.290 118.880 119.070 0.167 0.000 3.070 64 H HA 0.039 4.596 4.556 0.002 0.000 0.313 64 H C 0.217 175.651 175.328 0.176 0.000 0.997 64 H CA 0.916 57.050 56.048 0.144 0.000 1.438 64 H CB 0.731 30.541 29.762 0.081 0.000 1.455 64 H HN 0.726 nan 8.280 nan 0.000 0.575 65 G N 1.836 110.823 108.800 0.311 0.000 2.441 65 G HA2 0.425 4.386 3.960 0.002 0.000 0.334 65 G HA3 0.425 4.386 3.960 0.002 0.000 0.334 65 G C 0.230 175.306 174.900 0.294 0.000 1.161 65 G CA -0.300 45.056 45.100 0.426 0.000 0.935 65 G HN 0.686 nan 8.290 nan 0.000 0.488 66 G N -0.880 108.118 108.800 0.331 0.000 2.690 66 G HA2 0.327 4.288 3.960 0.002 0.000 0.239 66 G HA3 0.327 4.288 3.960 0.002 0.000 0.239 66 G C 0.156 175.131 174.900 0.124 0.000 1.233 66 G CA -0.533 44.682 45.100 0.191 0.000 0.847 66 G HN 0.632 nan 8.290 nan 0.000 0.588 67 I N 0.482 121.091 120.570 0.065 0.000 2.436 67 I HA 0.212 4.383 4.170 0.002 0.000 0.289 67 I C 0.040 176.145 176.117 -0.020 0.000 1.083 67 I CA 0.153 61.468 61.300 0.024 0.000 1.372 67 I CB 0.947 38.958 38.000 0.017 0.000 1.408 67 I HN 0.062 nan 8.210 nan 0.000 0.516 68 V N 6.652 126.524 119.914 -0.070 0.000 2.760 68 V HA 0.712 4.833 4.120 0.002 0.000 0.309 68 V C -0.370 175.650 176.094 -0.124 0.000 1.077 68 V CA -0.003 62.210 62.300 -0.145 0.000 0.910 68 V CB 2.382 34.004 31.823 -0.334 0.000 1.008 68 V HN 0.894 nan 8.190 nan 0.000 0.424 69 S N 4.690 120.324 115.700 -0.109 0.000 2.688 69 S HA 0.800 5.271 4.470 0.002 0.000 0.275 69 S C -0.578 173.955 174.600 -0.111 0.000 1.175 69 S CA -0.174 57.972 58.200 -0.090 0.000 0.818 69 S CB 1.436 64.598 63.200 -0.062 0.000 1.157 69 S HN 1.732 nan 8.310 nan 0.000 0.482 70 V N -0.584 119.241 119.914 -0.148 0.000 2.997 70 V HA 0.778 4.900 4.120 0.002 0.000 0.311 70 V C 0.211 176.157 176.094 -0.246 0.000 1.066 70 V CA -0.862 61.301 62.300 -0.228 0.000 1.039 70 V CB 0.943 32.505 31.823 -0.434 0.000 1.081 70 V HN 0.805 nan 8.190 nan 0.000 0.467 71 V N 3.438 123.216 119.914 -0.228 0.000 2.572 71 V HA 0.533 4.654 4.120 0.002 0.000 0.291 71 V C 1.554 177.467 176.094 -0.302 0.000 1.039 71 V CA 1.531 63.718 62.300 -0.189 0.000 1.055 71 V CB -0.157 31.598 31.823 -0.112 0.000 0.969 71 V HN 1.683 nan 8.190 nan 0.000 0.482 72 G N 3.832 112.511 108.800 -0.202 0.000 2.234 72 G HA2 -0.212 3.749 3.960 0.002 0.000 0.235 72 G HA3 -0.212 3.749 3.960 0.002 0.000 0.235 72 G C -0.160 174.735 174.900 -0.007 0.000 0.997 72 G CA -0.075 44.921 45.100 -0.175 0.000 0.623 72 G HN 0.531 nan 8.290 nan 0.000 0.514 73 Y N -0.354 119.836 120.300 -0.184 0.000 2.587 73 Y HA 0.686 5.237 4.550 0.002 0.000 0.337 73 Y C 1.284 177.104 175.900 -0.132 0.000 1.065 73 Y CA -0.984 57.011 58.100 -0.174 0.000 1.126 73 Y CB 1.666 39.971 38.460 -0.260 0.000 1.279 73 Y HN 0.167 nan 8.280 nan 0.000 0.489 74 G N -0.849 107.982 108.800 0.051 0.000 3.079 74 G HA2 0.432 4.393 3.960 0.002 0.000 0.233 74 G HA3 0.432 4.393 3.960 0.002 0.000 0.233 74 G C 0.199 175.081 174.900 -0.030 0.000 1.062 74 G CA 0.350 45.443 45.100 -0.013 0.000 0.809 74 G HN 0.898 nan 8.290 nan 0.000 0.535 75 G N -2.603 106.172 108.800 -0.041 0.000 2.680 75 G HA2 0.564 4.525 3.960 0.002 0.000 0.290 75 G HA3 0.564 4.525 3.960 0.002 0.000 0.290 75 G C 0.557 175.425 174.900 -0.053 0.000 1.355 75 G CA -0.182 44.884 45.100 -0.058 0.000 0.903 75 G HN 1.202 nan 8.290 nan 0.000 0.474 76 G N -1.988 106.782 108.800 -0.051 0.000 2.238 76 G HA2 -0.081 3.880 3.960 0.002 0.000 0.217 76 G HA3 -0.081 3.880 3.960 0.002 0.000 0.217 76 G C 0.016 174.895 174.900 -0.035 0.000 0.996 76 G CA 0.408 45.480 45.100 -0.046 0.000 0.632 76 G HN 1.547 nan 8.290 nan 0.000 0.503 77 V N 2.987 122.884 119.914 -0.028 0.000 2.444 77 V HA 0.597 4.718 4.120 0.002 0.000 0.294 77 V C 0.009 176.095 176.094 -0.014 0.000 1.022 77 V CA -0.920 61.368 62.300 -0.020 0.000 0.850 77 V CB 1.767 33.572 31.823 -0.029 0.000 0.992 77 V HN 0.259 nan 8.190 nan 0.000 0.426 78 I N 4.293 124.867 120.570 0.006 0.000 2.307 78 I HA 0.363 4.534 4.170 0.002 0.000 0.289 78 I C 1.032 177.192 176.117 0.072 0.000 1.021 78 I CA 0.118 61.431 61.300 0.023 0.000 1.224 78 I CB 1.261 39.267 38.000 0.010 0.000 1.376 78 I HN 0.720 nan 8.210 nan 0.000 0.470 79 G N 6.097 114.939 108.800 0.070 0.000 2.378 79 G HA2 0.341 4.302 3.960 0.002 0.000 0.255 79 G HA3 0.341 4.302 3.960 0.002 0.000 0.255 79 G C -0.132 174.959 174.900 0.320 0.000 1.270 79 G CA -0.216 44.988 45.100 0.175 0.000 0.876 79 G HN 0.518 nan 8.290 nan 0.000 0.521 80 R N 1.382 122.178 120.500 0.493 0.000 2.532 80 R HA 0.485 4.826 4.340 0.002 0.000 0.297 80 R C -1.947 174.582 176.300 0.381 0.000 0.984 80 R CA -1.097 55.186 56.100 0.305 0.000 0.884 80 R CB 0.883 31.181 30.300 -0.004 0.000 1.182 80 R HN 0.534 nan 8.270 nan 0.000 0.442 81 Y N 1.278 121.827 120.300 0.415 0.000 2.364 81 Y HA 0.434 4.985 4.550 0.002 0.000 0.340 81 Y C 0.204 176.390 175.900 0.476 0.000 0.975 81 Y CA -0.115 58.224 58.100 0.399 0.000 1.089 81 Y CB 2.353 40.986 38.460 0.289 0.000 1.192 81 Y HN 0.587 nan 8.280 nan 0.000 0.454 82 S N 1.535 117.509 115.700 0.455 0.000 2.562 82 S HA 0.090 4.561 4.470 0.002 0.000 0.275 82 S C 0.562 175.238 174.600 0.126 0.000 1.281 82 S CA -0.653 57.624 58.200 0.130 0.000 1.045 82 S CB 0.448 63.540 63.200 -0.180 0.000 0.962 82 S HN 0.785 nan 8.310 nan 0.000 0.503 83 D N 3.488 123.925 120.400 0.062 0.000 2.340 83 D HA 0.025 4.667 4.640 0.002 0.000 0.220 83 D C 0.721 177.035 176.300 0.022 0.000 1.039 83 D CA 0.409 54.456 54.000 0.078 0.000 0.866 83 D CB -0.240 40.623 40.800 0.104 0.000 0.913 83 D HN 0.496 nan 8.370 nan 0.000 0.523 84 L N 0.319 121.504 121.223 -0.064 0.000 2.912 84 L HA 0.455 4.796 4.340 0.002 0.000 0.240 84 L C 1.955 178.768 176.870 -0.096 0.000 1.262 84 L CA -0.292 54.479 54.840 -0.115 0.000 1.058 84 L CB 0.467 42.382 42.059 -0.239 0.000 1.383 84 L HN 0.120 nan 8.230 nan 0.000 0.512 85 G N 0.803 109.579 108.800 -0.039 0.000 2.448 85 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 85 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 85 G C 1.386 176.269 174.900 -0.030 0.000 1.127 85 G CA 0.912 45.996 45.100 -0.026 0.000 0.766 85 G HN 0.683 nan 8.290 nan 0.000 0.552 86 E N -0.518 119.668 120.200 -0.024 0.000 2.140 86 E HA -0.006 4.346 4.350 0.002 0.000 0.191 86 E C 2.224 178.803 176.600 -0.035 0.000 0.973 86 E CA 0.553 56.940 56.400 -0.021 0.000 0.829 86 E CB -0.426 29.268 29.700 -0.010 0.000 0.781 86 E HN 0.474 nan 8.360 nan 0.000 0.466 87 Q N 0.857 120.625 119.800 -0.053 0.000 2.123 87 Q HA 0.006 4.347 4.340 0.002 0.000 0.199 87 Q C 0.504 176.458 176.000 -0.075 0.000 0.966 87 Q CA 0.866 56.630 55.803 -0.066 0.000 0.845 87 Q CB 0.282 28.969 28.738 -0.086 0.000 0.907 87 Q HN 0.339 nan 8.270 nan 0.000 0.439 88 I N 0.746 121.261 120.570 -0.092 0.000 2.621 88 I HA 0.216 4.387 4.170 0.002 0.000 0.276 88 I C -2.187 173.884 176.117 -0.077 0.000 1.118 88 I CA -1.838 59.404 61.300 -0.097 0.000 1.159 88 I CB 1.515 39.428 38.000 -0.145 0.000 1.357 88 I HN -0.086 nan 8.210 nan 0.000 0.513 89 P HA -0.190 nan 4.420 nan 0.000 0.218 89 P C 1.354 178.648 177.300 -0.010 0.000 1.148 89 P CA 1.245 64.329 63.100 -0.026 0.000 0.822 89 P CB 0.145 31.840 31.700 -0.009 0.000 0.784 90 E N -0.013 120.184 120.200 -0.005 0.000 2.265 90 E HA -0.093 4.258 4.350 0.002 0.000 0.196 90 E C 1.423 178.062 176.600 0.064 0.000 0.996 90 E CA 1.390 57.812 56.400 0.037 0.000 0.832 90 E CB -0.997 28.720 29.700 0.028 0.000 0.756 90 E HN 0.293 nan 8.360 nan 0.000 0.491 91 V N -1.914 117.985 119.914 -0.026 0.000 3.319 91 V HA 0.185 4.306 4.120 0.002 0.000 0.317 91 V C 1.844 177.960 176.094 0.035 0.000 1.411 91 V CA 0.106 62.389 62.300 -0.028 0.000 1.112 91 V CB 0.162 31.801 31.823 -0.307 0.000 1.031 91 V HN -0.001 nan 8.190 nan 0.000 0.448 92 E N 1.515 121.694 120.200 -0.035 0.000 2.070 92 E HA -0.221 4.130 4.350 0.002 0.000 0.197 92 E C 0.167 176.562 176.600 -0.341 0.000 1.004 92 E CA 1.647 57.959 56.400 -0.146 0.000 0.805 92 E CB -0.082 29.495 29.700 -0.204 0.000 0.744 92 E HN 0.879 nan 8.360 nan 0.000 0.451 93 H N -2.117 116.868 119.070 -0.142 0.000 2.459 93 H HA 0.335 4.893 4.556 0.002 0.000 0.332 93 H C -1.306 173.938 175.328 -0.140 0.000 1.094 93 H CA -0.607 55.218 56.048 -0.372 0.000 1.224 93 H CB 1.136 30.680 29.762 -0.362 0.000 1.449 93 H HN 0.009 nan 8.280 nan 0.000 0.484 94 F N 3.843 123.569 119.950 -0.373 0.000 2.824 94 F HA 0.139 4.667 4.527 0.002 0.000 0.368 94 F C -0.892 174.797 175.800 -0.185 0.000 1.398 94 F CA -0.559 57.343 58.000 -0.164 0.000 1.142 94 F CB -0.003 39.065 39.000 0.112 0.000 1.997 94 F HN 0.633 nan 8.300 nan 0.000 0.598 95 H N 0.414 119.496 119.070 0.019 0.000 2.562 95 H HA 0.408 4.966 4.556 0.002 0.000 0.352 95 H C 0.476 175.786 175.328 -0.030 0.000 1.125 95 H CA -0.120 55.930 56.048 0.003 0.000 1.379 95 H CB 0.903 30.686 29.762 0.036 0.000 1.464 95 H HN 0.330 nan 8.280 nan 0.000 0.563 96 T N 0.013 114.614 114.554 0.079 0.000 2.909 96 T HA 0.561 4.912 4.350 0.002 0.000 0.286 96 T C 0.462 175.170 174.700 0.013 0.000 1.002 96 T CA -0.956 61.147 62.100 0.004 0.000 1.074 96 T CB 1.005 69.845 68.868 -0.047 0.000 0.984 96 T HN 0.404 nan 8.240 nan 0.000 0.495 97 M N 2.468 122.039 119.600 -0.049 0.000 2.243 97 M HA 0.390 4.872 4.480 0.002 0.000 0.324 97 M C -0.051 176.129 176.300 -0.201 0.000 1.031 97 M CA -0.612 54.644 55.300 -0.074 0.000 0.949 97 M CB 2.203 34.804 32.600 0.001 0.000 1.615 97 M HN 0.499 nan 8.290 nan 0.000 0.430 98 R N 3.448 123.857 120.500 -0.152 0.000 2.202 98 R HA 0.525 4.866 4.340 0.002 0.000 0.334 98 R C -0.885 175.307 176.300 -0.180 0.000 1.036 98 R CA -0.432 55.566 56.100 -0.170 0.000 0.878 98 R CB 0.866 31.109 30.300 -0.094 0.000 1.067 98 R HN 0.521 nan 8.270 nan 0.000 0.457 99 I N 2.508 122.911 120.570 -0.278 0.000 2.339 99 I HA 0.138 4.309 4.170 0.002 0.000 0.290 99 I C 0.324 176.427 176.117 -0.023 0.000 0.994 99 I CA -1.027 60.151 61.300 -0.204 0.000 1.191 99 I CB 1.177 38.874 38.000 -0.506 0.000 1.343 99 I HN 0.581 nan 8.210 nan 0.000 0.458 100 N N 5.865 124.612 118.700 0.079 0.000 2.411 100 N HA -0.045 4.696 4.740 0.002 0.000 0.265 100 N C 0.385 176.010 175.510 0.192 0.000 1.266 100 N CA -0.195 52.913 53.050 0.096 0.000 0.889 100 N CB 0.644 39.172 38.487 0.069 0.000 1.069 100 N HN 0.500 nan 8.380 nan 0.000 0.476 101 Q N 4.280 124.161 119.800 0.135 0.000 2.354 101 Q HA 0.354 4.695 4.340 0.002 0.000 0.244 101 Q C -2.656 173.328 176.000 -0.026 0.000 0.969 101 Q CA -1.592 54.302 55.803 0.153 0.000 0.885 101 Q CB 0.249 29.022 28.738 0.058 0.000 1.241 101 Q HN 0.334 nan 8.270 nan 0.000 0.461 102 P HA 0.079 nan 4.420 nan 0.000 0.272 102 P C -0.693 176.460 177.300 -0.244 0.000 1.223 102 P CA -0.142 62.856 63.100 -0.170 0.000 0.784 102 P CB 0.446 32.000 31.700 -0.243 0.000 0.923 103 S N 1.128 116.731 115.700 -0.162 0.000 2.546 103 S HA 0.303 4.774 4.470 0.002 0.000 0.290 103 S C 1.527 176.036 174.600 -0.150 0.000 1.290 103 S CA 0.753 58.832 58.200 -0.202 0.000 1.069 103 S CB -0.688 62.464 63.200 -0.081 0.000 0.846 103 S HN 0.957 nan 8.310 nan 0.000 0.495 104 G N 2.449 111.023 108.800 -0.375 0.000 2.155 104 G HA2 -0.265 3.697 3.960 0.002 0.000 0.257 104 G HA3 -0.265 3.697 3.960 0.002 0.000 0.257 104 G C 0.294 175.156 174.900 -0.063 0.000 0.983 104 G CA 0.022 45.043 45.100 -0.132 0.000 0.676 104 G HN 0.880 nan 8.290 nan 0.000 0.528 105 W N -2.580 118.648 121.300 -0.120 0.000 5.271 105 W HA -0.193 4.468 4.660 0.002 0.000 0.364 105 W C 0.301 176.698 176.519 -0.202 0.000 1.342 105 W CA 0.418 57.653 57.345 -0.185 0.000 0.899 105 W CB -2.601 26.776 29.460 -0.139 0.000 2.450 105 W HN 0.402 nan 8.180 nan 0.000 1.508 106 F N 0.543 120.458 119.950 -0.059 0.000 2.427 106 F HA 0.428 4.957 4.527 0.002 0.000 0.352 106 F C 0.703 176.406 175.800 -0.162 0.000 1.100 106 F CA 0.132 58.129 58.000 -0.005 0.000 1.191 106 F CB 0.405 39.390 39.000 -0.025 0.000 1.128 106 F HN -0.249 nan 8.300 nan 0.000 0.533 107 Y N 0.370 120.866 120.300 0.327 0.000 2.545 107 Y HA 0.433 4.984 4.550 0.002 0.000 0.348 107 Y C -0.013 176.013 175.900 0.211 0.000 1.002 107 Y CA -1.159 57.106 58.100 0.276 0.000 1.039 107 Y CB 2.097 40.720 38.460 0.272 0.000 1.271 107 Y HN 0.527 nan 8.280 nan 0.000 0.467 108 S N -1.282 114.631 115.700 0.353 0.000 2.617 108 S HA 0.216 4.687 4.470 0.002 0.000 0.283 108 S C 0.933 175.677 174.600 0.238 0.000 1.189 108 S CA -0.028 58.316 58.200 0.240 0.000 1.036 108 S CB 1.368 64.673 63.200 0.174 0.000 1.014 108 S HN 0.819 nan 8.310 nan 0.000 0.522 109 T N -0.275 114.372 114.554 0.155 0.000 2.788 109 T HA -0.145 4.206 4.350 0.002 0.000 0.268 109 T C 1.568 176.340 174.700 0.119 0.000 1.044 109 T CA 1.346 63.511 62.100 0.110 0.000 1.139 109 T CB -0.530 68.378 68.868 0.067 0.000 0.867 109 T HN 0.714 nan 8.240 nan 0.000 0.454 110 K N 1.688 122.167 120.400 0.132 0.000 2.032 110 K HA -0.030 4.291 4.320 0.002 0.000 0.209 110 K C 2.633 179.353 176.600 0.201 0.000 1.048 110 K CA 1.313 57.682 56.287 0.138 0.000 0.927 110 K CB -0.697 31.875 32.500 0.121 0.000 0.712 110 K HN 0.389 nan 8.250 nan 0.000 0.441 111 A N 1.214 124.203 122.820 0.282 0.000 1.865 111 A HA -0.169 4.153 4.320 0.002 0.000 0.217 111 A C 2.169 179.991 177.584 0.397 0.000 1.191 111 A CA 1.629 53.944 52.037 0.464 0.000 0.623 111 A CB -0.788 18.577 19.000 0.608 0.000 0.826 111 A HN 0.350 nan 8.150 nan 0.000 0.444 112 L N -1.046 120.343 121.223 0.277 0.000 2.042 112 L HA -0.225 4.116 4.340 0.002 0.000 0.210 112 L C 2.921 179.831 176.870 0.068 0.000 1.076 112 L CA 1.614 56.505 54.840 0.084 0.000 0.749 112 L CB -0.465 41.555 42.059 -0.064 0.000 0.893 112 L HN 0.374 nan 8.230 nan 0.000 0.432 113 R N -0.325 120.225 120.500 0.084 0.000 2.096 113 R HA -0.118 4.224 4.340 0.002 0.000 0.235 113 R C 2.331 178.688 176.300 0.095 0.000 1.127 113 R CA 1.226 57.367 56.100 0.068 0.000 0.968 113 R CB -0.743 29.593 30.300 0.059 0.000 0.861 113 R HN 0.460 nan 8.270 nan 0.000 0.440 114 G N 1.406 110.289 108.800 0.138 0.000 2.440 114 G HA2 -0.232 3.730 3.960 0.002 0.000 0.218 114 G HA3 -0.232 3.730 3.960 0.002 0.000 0.218 114 G C 1.475 176.473 174.900 0.163 0.000 1.154 114 G CA 0.470 45.668 45.100 0.164 0.000 0.767 114 G HN 0.139 nan 8.290 nan 0.000 0.552 115 L N -0.030 121.266 121.223 0.122 0.000 2.046 115 L HA -0.117 4.224 4.340 0.002 0.000 0.208 115 L C 3.052 180.054 176.870 0.220 0.000 1.077 115 L CA 0.817 55.767 54.840 0.182 0.000 0.747 115 L CB -0.531 41.568 42.059 0.067 0.000 0.896 115 L HN 0.257 nan 8.230 nan 0.000 0.432 116 C N -0.198 119.185 119.300 0.138 0.000 2.453 116 C HA -0.142 4.319 4.460 0.002 0.000 0.277 116 C C 2.450 177.478 174.990 0.064 0.000 1.262 116 C CA 0.483 59.559 59.018 0.096 0.000 1.718 116 C CB -0.777 26.994 27.740 0.052 0.000 2.031 116 C HN 0.554 nan 8.230 nan 0.000 0.480 117 D N 0.753 121.193 120.400 0.066 0.000 2.104 117 D HA -0.120 4.521 4.640 0.002 0.000 0.194 117 D C 2.173 178.500 176.300 0.044 0.000 0.994 117 D CA 1.173 55.194 54.000 0.035 0.000 0.830 117 D CB -0.668 40.163 40.800 0.052 0.000 0.959 117 D HN 0.277 nan 8.370 nan 0.000 0.452 118 V N 0.370 120.371 119.914 0.145 0.000 2.295 118 V HA -0.194 3.927 4.120 0.002 0.000 0.246 118 V C 2.136 178.382 176.094 0.254 0.000 1.049 118 V CA 1.370 63.828 62.300 0.264 0.000 1.024 118 V CB -0.465 31.582 31.823 0.373 0.000 0.648 118 V HN 0.414 nan 8.190 nan 0.000 0.447 119 W N 0.832 122.022 121.300 -0.183 0.000 2.402 119 W HA -0.156 4.505 4.660 0.002 0.000 0.286 119 W C 2.399 178.755 176.519 -0.272 0.000 1.221 119 W CA 1.590 58.666 57.345 -0.449 0.000 1.257 119 W CB 0.161 28.947 29.460 -1.124 0.000 1.120 119 W HN 0.411 nan 8.180 nan 0.000 0.551 120 E N 1.020 121.083 120.200 -0.228 0.000 2.110 120 E HA -0.306 4.045 4.350 0.002 0.000 0.193 120 E C 2.170 178.530 176.600 -0.399 0.000 0.988 120 E CA 1.562 57.778 56.400 -0.306 0.000 0.804 120 E CB -0.262 29.335 29.700 -0.173 0.000 0.745 120 E HN 0.164 nan 8.360 nan 0.000 0.458 121 K N -0.846 119.315 120.400 -0.399 0.000 2.097 121 K HA -0.135 4.186 4.320 0.002 0.000 0.205 121 K C 1.191 177.258 176.600 -0.888 0.000 1.050 121 K CA 1.617 57.500 56.287 -0.674 0.000 0.938 121 K CB -0.034 31.995 32.500 -0.785 0.000 0.718 121 K HN 0.227 nan 8.250 nan 0.000 0.442 122 W N -0.615 120.444 121.300 -0.402 0.000 2.940 122 W HA 0.303 4.965 4.660 0.002 0.000 0.297 122 W C 0.862 176.985 176.519 -0.661 0.000 1.149 122 W CA -0.411 56.660 57.345 -0.457 0.000 1.564 122 W CB 0.730 30.119 29.460 -0.117 0.000 1.010 122 W HN 0.078 nan 8.180 nan 0.000 0.578 123 G N -0.226 107.975 108.800 -0.998 0.000 3.251 123 G HA2 0.300 4.262 3.960 0.002 0.000 0.248 123 G HA3 0.300 4.262 3.960 0.002 0.000 0.248 123 G C 0.683 174.897 174.900 -1.143 0.000 1.320 123 G CA 0.237 44.335 45.100 -1.669 0.000 0.982 123 G HN -0.111 nan 8.290 nan 0.000 0.575 124 S N -1.955 113.225 115.700 -0.867 0.000 2.436 124 S HA 0.293 4.765 4.470 0.002 0.000 0.228 124 S C 1.889 176.346 174.600 -0.238 0.000 1.014 124 S CA 1.363 59.403 58.200 -0.266 0.000 0.950 124 S CB -0.036 63.235 63.200 0.117 0.000 0.784 124 S HN 2.490 nan 8.310 nan 0.000 0.504 125 G N 0.533 109.090 108.800 -0.404 0.000 2.176 125 G HA2 -0.187 3.774 3.960 0.002 0.000 0.232 125 G HA3 -0.187 3.774 3.960 0.002 0.000 0.232 125 G C -0.109 174.968 174.900 0.295 0.000 0.986 125 G CA 0.104 45.167 45.100 -0.063 0.000 0.643 125 G HN 0.541 nan 8.290 nan 0.000 0.522 126 L N 1.896 123.379 121.223 0.434 0.000 2.312 126 L HA 0.718 5.059 4.340 0.002 0.000 0.281 126 L C 0.879 177.966 176.870 0.361 0.000 1.070 126 L CA 0.042 55.100 54.840 0.363 0.000 0.805 126 L CB 1.651 43.906 42.059 0.326 0.000 1.174 126 L HN 0.398 nan 8.230 nan 0.000 0.434 127 T N -0.686 114.001 114.554 0.222 0.000 2.883 127 T HA 0.475 4.826 4.350 0.002 0.000 0.296 127 T C -0.671 174.080 174.700 0.086 0.000 1.117 127 T CA -1.047 61.118 62.100 0.108 0.000 1.006 127 T CB 1.628 70.620 68.868 0.207 0.000 1.191 127 T HN 0.559 nan 8.240 nan 0.000 0.508 128 N N -0.099 118.566 118.700 -0.059 0.000 2.372 128 N HA 0.563 5.304 4.740 0.002 0.000 0.285 128 N C -1.728 173.605 175.510 -0.297 0.000 1.008 128 N CA -0.687 52.324 53.050 -0.066 0.000 0.880 128 N CB 1.467 39.918 38.487 -0.061 0.000 1.239 128 N HN 0.472 nan 8.380 nan 0.000 0.484 129 F N 2.087 121.891 119.950 -0.243 0.000 2.359 129 F HA 0.352 4.880 4.527 0.002 0.000 0.370 129 F C -0.088 175.570 175.800 -0.237 0.000 1.077 129 F CA -0.503 57.170 58.000 -0.545 0.000 1.136 129 F CB 0.367 39.053 39.000 -0.523 0.000 1.387 129 F HN 0.492 nan 8.300 nan 0.000 0.468 130 H N -0.134 118.907 119.070 -0.048 0.000 2.855 130 H HA 0.611 5.168 4.556 0.002 0.000 0.363 130 H C 0.415 175.705 175.328 -0.064 0.000 1.185 130 H CA -0.836 55.159 56.048 -0.088 0.000 1.174 130 H CB 1.274 31.008 29.762 -0.046 0.000 1.857 130 H HN 0.533 nan 8.280 nan 0.000 0.565 131 G N -0.093 108.751 108.800 0.073 0.000 2.559 131 G HA2 0.027 3.988 3.960 0.002 0.000 0.235 131 G HA3 0.027 3.988 3.960 0.002 0.000 0.235 131 G C 0.863 175.816 174.900 0.088 0.000 1.266 131 G CA 0.023 45.151 45.100 0.047 0.000 0.847 131 G HN 0.585 nan 8.290 nan 0.000 0.583 132 S N 0.316 116.048 115.700 0.054 0.000 2.387 132 S HA -0.161 4.310 4.470 0.002 0.000 0.230 132 S C 2.676 177.336 174.600 0.099 0.000 1.035 132 S CA 1.977 60.211 58.200 0.058 0.000 1.014 132 S CB -0.243 62.976 63.200 0.031 0.000 0.836 132 S HN 0.747 nan 8.310 nan 0.000 0.466 133 T N -0.356 114.253 114.554 0.091 0.000 2.915 133 T HA 0.171 4.522 4.350 0.002 0.000 0.269 133 T C 1.592 176.401 174.700 0.183 0.000 1.071 133 T CA 1.266 63.425 62.100 0.098 0.000 1.132 133 T CB -0.186 68.712 68.868 0.049 0.000 0.878 133 T HN 0.604 nan 8.240 nan 0.000 0.479 134 G N 0.563 109.518 108.800 0.259 0.000 2.813 134 G HA2 -0.113 3.848 3.960 0.002 0.000 0.194 134 G HA3 -0.113 3.848 3.960 0.002 0.000 0.194 134 G C -0.343 174.803 174.900 0.410 0.000 1.010 134 G CA -0.427 44.965 45.100 0.486 0.000 0.771 134 G HN 0.412 nan 8.290 nan 0.000 0.485 135 D N 1.118 121.643 120.400 0.208 0.000 2.400 135 D HA 0.259 4.901 4.640 0.002 0.000 0.238 135 D C 0.948 177.348 176.300 0.166 0.000 1.157 135 D CA 0.349 54.431 54.000 0.137 0.000 0.889 135 D CB 1.185 41.993 40.800 0.013 0.000 1.199 135 D HN 0.317 nan 8.370 nan 0.000 0.436 136 I N 2.030 122.634 120.570 0.055 0.000 2.588 136 I HA -0.022 4.149 4.170 0.002 0.000 0.283 136 I C 0.435 176.296 176.117 -0.427 0.000 1.119 136 I CA -0.068 61.012 61.300 -0.366 0.000 1.419 136 I CB 0.479 38.152 38.000 -0.546 0.000 1.394 136 I HN 0.045 nan 8.210 nan 0.000 0.562 137 I N 6.916 127.222 120.570 -0.440 0.000 2.312 137 I HA 0.270 4.441 4.170 0.002 0.000 0.290 137 I C -0.129 175.817 176.117 -0.285 0.000 1.008 137 I CA -0.201 60.914 61.300 -0.309 0.000 1.226 137 I CB 0.325 38.219 38.000 -0.176 0.000 1.371 137 I HN 0.407 nan 8.210 nan 0.000 0.468 138 F N 6.470 126.036 119.950 -0.640 0.000 2.413 138 F HA 0.222 4.751 4.527 0.002 0.000 0.359 138 F C 0.271 175.632 175.800 -0.732 0.000 1.122 138 F CA -0.901 56.362 58.000 -1.228 0.000 1.160 138 F CB 1.384 39.297 39.000 -1.812 0.000 1.146 138 F HN 0.268 nan 8.300 nan 0.000 0.514 139 L N 4.755 125.904 121.223 -0.123 0.000 2.314 139 L HA 0.556 4.897 4.340 0.002 0.000 0.275 139 L C -0.002 176.893 176.870 0.042 0.000 1.068 139 L CA 0.007 54.881 54.840 0.056 0.000 0.894 139 L CB 0.468 42.595 42.059 0.113 0.000 1.275 139 L HN 0.698 nan 8.230 nan 0.000 0.432 140 G N 1.784 110.427 108.800 -0.261 0.000 3.035 140 G HA2 0.049 4.010 3.960 0.002 0.000 0.674 140 G HA3 0.049 4.010 3.960 0.002 0.000 0.674 140 G C -0.435 174.171 174.900 -0.490 0.000 1.159 140 G CA -0.176 44.130 45.100 -1.323 0.000 1.098 140 G HN 0.813 nan 8.290 nan 0.000 0.473 141 T N 0.762 115.226 114.554 -0.150 0.000 2.841 141 T HA 0.761 5.113 4.350 0.002 0.000 0.296 141 T C 0.522 175.277 174.700 0.092 0.000 1.166 141 T CA -0.635 61.505 62.100 0.066 0.000 1.007 141 T CB 1.273 70.317 68.868 0.294 0.000 1.253 141 T HN 0.694 nan 8.240 nan 0.000 0.511 142 R N 0.954 121.598 120.500 0.240 0.000 2.577 142 R HA 0.438 4.780 4.340 0.002 0.000 0.269 142 R C 1.558 177.937 176.300 0.131 0.000 1.084 142 R CA -0.489 55.665 56.100 0.089 0.000 1.163 142 R CB 0.414 30.695 30.300 -0.033 0.000 1.100 142 R HN 0.645 nan 8.270 nan 0.000 0.547 143 S N 1.355 117.060 115.700 0.008 0.000 2.370 143 S HA -0.165 4.307 4.470 0.002 0.000 0.226 143 S C 1.436 175.945 174.600 -0.152 0.000 1.033 143 S CA 1.564 59.704 58.200 -0.099 0.000 1.011 143 S CB -0.132 62.907 63.200 -0.269 0.000 0.852 143 S HN 0.544 nan 8.310 nan 0.000 0.457 144 E N 0.126 120.151 120.200 -0.292 0.000 2.204 144 E HA -0.116 4.235 4.350 0.002 0.000 0.195 144 E C 1.162 177.635 176.600 -0.212 0.000 0.990 144 E CA 1.025 57.236 56.400 -0.315 0.000 0.821 144 E CB -0.190 29.226 29.700 -0.474 0.000 0.750 144 E HN 0.629 nan 8.360 nan 0.000 0.477 145 Y N -0.404 119.920 120.300 0.039 0.000 2.500 145 Y HA 0.186 4.737 4.550 0.002 0.000 0.270 145 Y C 1.595 177.403 175.900 -0.154 0.000 1.134 145 Y CA -0.203 57.888 58.100 -0.016 0.000 1.293 145 Y CB -0.286 38.332 38.460 0.264 0.000 1.063 145 Y HN -0.020 nan 8.280 nan 0.000 0.534 146 L N -0.324 120.940 121.223 0.068 0.000 1.971 146 L HA -0.297 4.044 4.340 0.002 0.000 0.215 146 L C 2.588 179.444 176.870 -0.023 0.000 1.072 146 L CA 2.017 56.886 54.840 0.049 0.000 0.758 146 L CB -0.588 41.480 42.059 0.015 0.000 0.889 146 L HN 0.152 nan 8.230 nan 0.000 0.433 147 Q N 0.047 119.805 119.800 -0.069 0.000 2.079 147 Q HA -0.119 4.222 4.340 0.002 0.000 0.200 147 Q C -0.544 175.379 176.000 -0.127 0.000 0.974 147 Q CA 1.757 57.532 55.803 -0.046 0.000 0.840 147 Q CB -1.055 27.648 28.738 -0.057 0.000 0.898 147 Q HN 0.249 nan 8.270 nan 0.000 0.430 148 P HA -0.116 nan 4.420 nan 0.000 0.217 148 P C 1.290 178.119 177.300 -0.785 0.000 1.150 148 P CA 1.109 63.846 63.100 -0.605 0.000 0.832 148 P CB -0.280 30.797 31.700 -1.039 0.000 0.787 149 C N -1.008 117.725 119.300 -0.944 0.000 2.413 149 C HA -0.201 4.260 4.460 0.002 0.000 0.278 149 C C 2.487 177.471 174.990 -0.010 0.000 1.224 149 C CA 0.836 59.555 59.018 -0.499 0.000 1.732 149 C CB -2.061 25.650 27.740 -0.047 0.000 2.050 149 C HN 0.177 nan 8.230 nan 0.000 0.463 150 F N 1.846 121.747 119.950 -0.082 0.000 2.120 150 F HA -0.127 4.401 4.527 0.002 0.000 0.300 150 F C 2.218 178.006 175.800 -0.021 0.000 1.095 150 F CA 2.393 60.384 58.000 -0.015 0.000 1.249 150 F CB -0.837 38.129 39.000 -0.057 0.000 0.995 150 F HN 0.405 nan 8.300 nan 0.000 0.480 151 E N -0.097 119.934 120.200 -0.281 0.000 2.058 151 E HA -0.252 4.099 4.350 0.002 0.000 0.194 151 E C 1.919 178.400 176.600 -0.197 0.000 0.997 151 E CA 1.562 57.767 56.400 -0.325 0.000 0.801 151 E CB -0.295 29.309 29.700 -0.160 0.000 0.746 151 E HN 0.448 nan 8.360 nan 0.000 0.450 152 D N 0.458 120.826 120.400 -0.054 0.000 2.144 152 D HA -0.114 4.527 4.640 0.002 0.000 0.200 152 D C 2.089 178.444 176.300 0.092 0.000 0.978 152 D CA 0.674 54.724 54.000 0.083 0.000 0.833 152 D CB -0.147 40.811 40.800 0.263 0.000 0.961 152 D HN 0.137 nan 8.370 nan 0.000 0.470 153 L N 0.372 121.652 121.223 0.094 0.000 2.017 153 L HA -0.100 4.241 4.340 0.002 0.000 0.208 153 L C 2.438 179.362 176.870 0.090 0.000 1.073 153 L CA 1.511 56.451 54.840 0.167 0.000 0.745 153 L CB -0.559 41.646 42.059 0.243 0.000 0.894 153 L HN 0.088 nan 8.230 nan 0.000 0.432 154 G N -1.231 107.495 108.800 -0.124 0.000 2.679 154 G HA2 -0.167 3.794 3.960 0.002 0.000 0.212 154 G HA3 -0.167 3.794 3.960 0.002 0.000 0.212 154 G C 1.218 176.071 174.900 -0.078 0.000 1.137 154 G CA 0.206 45.216 45.100 -0.151 0.000 0.787 154 G HN 0.285 nan 8.290 nan 0.000 0.534 155 N N -0.103 118.572 118.700 -0.041 0.000 2.299 155 N HA 0.169 4.910 4.740 0.002 0.000 0.187 155 N C 0.781 176.321 175.510 0.051 0.000 1.099 155 N CA -0.157 52.893 53.050 -0.000 0.000 0.867 155 N CB 0.310 38.797 38.487 0.001 0.000 0.974 155 N HN 0.243 nan 8.380 nan 0.000 0.477 156 L N 1.041 122.319 121.223 0.092 0.000 2.483 156 L HA 0.001 4.342 4.340 0.002 0.000 0.275 156 L C 2.002 178.936 176.870 0.107 0.000 1.220 156 L CA -0.052 54.867 54.840 0.132 0.000 0.833 156 L CB 0.717 42.908 42.059 0.220 0.000 1.102 156 L HN 0.072 nan 8.230 nan 0.000 0.490 157 E N 1.888 122.151 120.200 0.105 0.000 2.049 157 E HA -0.146 4.205 4.350 0.002 0.000 0.198 157 E C 0.458 177.106 176.600 0.080 0.000 1.007 157 E CA 1.353 57.801 56.400 0.081 0.000 0.809 157 E CB 0.084 29.832 29.700 0.081 0.000 0.749 157 E HN 0.445 nan 8.360 nan 0.000 0.450 158 I N 3.003 123.645 120.570 0.120 0.000 2.307 158 I HA 0.164 4.335 4.170 0.002 0.000 0.287 158 I C -2.307 173.886 176.117 0.128 0.000 1.054 158 I CA -1.957 59.397 61.300 0.090 0.000 1.218 158 I CB 1.224 39.298 38.000 0.125 0.000 1.398 158 I HN -0.111 nan 8.210 nan 0.000 0.475 159 P HA 0.383 nan 4.420 nan 0.000 0.286 159 P C -1.045 176.248 177.300 -0.011 0.000 1.261 159 P CA -0.331 62.834 63.100 0.108 0.000 0.821 159 P CB 0.755 32.488 31.700 0.054 0.000 1.013 160 F N 0.580 120.600 119.950 0.117 0.000 2.507 160 F HA 0.350 4.878 4.527 0.002 0.000 0.325 160 F C 0.684 176.581 175.800 0.161 0.000 1.116 160 F CA -0.324 57.755 58.000 0.132 0.000 0.930 160 F CB 1.530 40.608 39.000 0.128 0.000 1.146 160 F HN 0.171 nan 8.300 nan 0.000 0.447 161 D N 1.988 122.582 120.400 0.323 0.000 2.387 161 D HA 0.379 5.020 4.640 0.002 0.000 0.255 161 D C -0.212 176.295 176.300 0.345 0.000 1.081 161 D CA -0.341 53.896 54.000 0.395 0.000 0.994 161 D CB 1.291 42.309 40.800 0.363 0.000 1.127 161 D HN 0.119 nan 8.370 nan 0.000 0.513 162 I N 1.323 122.119 120.570 0.377 0.000 2.634 162 I HA 0.236 4.407 4.170 0.002 0.000 0.284 162 I C 1.442 177.625 176.117 0.110 0.000 1.124 162 I CA -0.231 61.183 61.300 0.191 0.000 1.417 162 I CB -0.002 38.080 38.000 0.136 0.000 1.396 162 I HN 0.284 nan 8.210 nan 0.000 0.571 163 G N 3.924 112.725 108.800 0.001 0.000 2.494 163 G HA2 0.538 4.499 3.960 0.002 0.000 0.270 163 G HA3 0.538 4.499 3.960 0.002 0.000 0.270 163 G C 0.026 174.856 174.900 -0.118 0.000 1.423 163 G CA -0.414 44.645 45.100 -0.070 0.000 1.055 163 G HN 0.819 nan 8.290 nan 0.000 0.536 164 G N -1.087 107.641 108.800 -0.120 0.000 2.389 164 G HA2 0.569 4.530 3.960 0.002 0.000 0.317 164 G HA3 0.569 4.530 3.960 0.002 0.000 0.317 164 G C -0.256 174.601 174.900 -0.072 0.000 1.137 164 G CA 0.596 45.620 45.100 -0.126 0.000 0.870 164 G HN 1.421 nan 8.290 nan 0.000 0.496 165 S N -0.218 115.443 115.700 -0.065 0.000 2.615 165 S HA 0.873 5.344 4.470 0.002 0.000 0.269 165 S C 0.327 174.919 174.600 -0.013 0.000 1.161 165 S CA 0.505 58.689 58.200 -0.027 0.000 0.817 165 S CB 1.309 64.497 63.200 -0.021 0.000 1.131 165 S HN 2.642 nan 8.310 nan 0.000 0.467 166 G N 1.245 110.062 108.800 0.028 0.000 2.553 166 G HA2 -0.137 3.824 3.960 0.002 0.000 0.242 166 G HA3 -0.137 3.824 3.960 0.002 0.000 0.242 166 G C -0.006 174.952 174.900 0.097 0.000 1.277 166 G CA -0.173 44.961 45.100 0.057 0.000 0.910 166 G HN 1.757 nan 8.290 nan 0.000 0.576 167 S N 2.558 118.315 115.700 0.095 0.000 3.965 167 S HA 0.477 4.949 4.470 0.002 0.000 0.195 167 S C -0.009 174.640 174.600 0.082 0.000 1.449 167 S CA 0.507 58.806 58.200 0.165 0.000 0.965 167 S CB -0.240 63.040 63.200 0.133 0.000 1.459 167 S HN 0.873 nan 8.310 nan 0.000 0.476 168 D N 0.102 120.541 120.400 0.066 0.000 2.732 168 D HA 0.297 4.939 4.640 0.002 0.000 0.292 168 D C -0.498 175.825 176.300 0.038 0.000 1.135 168 D CA -1.025 52.871 54.000 -0.174 0.000 1.071 168 D CB 0.270 40.910 40.800 -0.266 0.000 1.457 168 D HN 0.116 nan 8.370 nan 0.000 0.547 169 L N 0.851 121.927 121.223 -0.244 0.000 2.361 169 L HA 0.301 4.642 4.340 0.002 0.000 0.278 169 L C 0.173 177.030 176.870 -0.022 0.000 1.113 169 L CA -0.093 54.766 54.840 0.031 0.000 0.849 169 L CB -0.074 41.888 42.059 -0.161 0.000 1.155 169 L HN 0.252 nan 8.230 nan 0.000 0.452 170 R N 2.769 123.313 120.500 0.073 0.000 2.637 170 R HA 0.232 4.573 4.340 0.002 0.000 0.269 170 R C -0.103 176.193 176.300 -0.007 0.000 1.089 170 R CA -0.447 55.658 56.100 0.009 0.000 1.177 170 R CB -0.091 30.222 30.300 0.022 0.000 1.091 170 R HN 0.642 nan 8.270 nan 0.000 0.540 171 T N 4.735 119.268 114.554 -0.036 0.000 2.778 171 T HA 0.068 4.419 4.350 0.002 0.000 0.282 171 T C -2.088 172.607 174.700 -0.008 0.000 0.983 171 T CA -0.529 61.547 62.100 -0.040 0.000 1.193 171 T CB 0.066 68.912 68.868 -0.037 0.000 0.938 171 T HN 0.244 nan 8.240 nan 0.000 0.523 172 P HA 0.218 nan 4.420 nan 0.000 0.269 172 P C -0.490 176.774 177.300 -0.060 0.000 1.215 172 P CA -0.362 62.742 63.100 0.007 0.000 0.780 172 P CB 0.594 32.307 31.700 0.021 0.000 0.898 173 S N 0.531 116.193 115.700 -0.063 0.000 2.632 173 S HA 0.925 5.396 4.470 0.002 0.000 0.289 173 S C -1.274 173.234 174.600 -0.154 0.000 1.115 173 S CA -0.888 57.196 58.200 -0.194 0.000 0.889 173 S CB 1.997 65.121 63.200 -0.128 0.000 1.116 173 S HN 0.547 nan 8.310 nan 0.000 0.486 174 A N 0.314 122.963 122.820 -0.285 0.000 2.549 174 A HA 0.711 5.033 4.320 0.002 0.000 0.297 174 A C 0.205 177.735 177.584 -0.090 0.000 1.061 174 A CA -0.569 51.389 52.037 -0.133 0.000 0.690 174 A CB 0.449 19.384 19.000 -0.109 0.000 1.287 174 A HN 2.009 nan 8.150 nan 0.000 0.402 175 C N 2.220 121.536 119.300 0.028 0.000 2.705 175 C HA 0.421 4.882 4.460 0.002 0.000 0.365 175 C C 2.181 177.232 174.990 0.101 0.000 1.353 175 C CA 0.155 59.238 59.018 0.108 0.000 2.339 175 C CB -0.500 27.293 27.740 0.087 0.000 2.576 175 C HN 1.122 nan 8.230 nan 0.000 0.716 176 M N 1.863 121.565 119.600 0.171 0.000 2.195 176 M HA 0.158 4.639 4.480 0.002 0.000 0.260 176 M C 1.295 177.688 176.300 0.154 0.000 1.066 176 M CA 1.921 57.382 55.300 0.268 0.000 1.089 176 M CB -1.910 30.855 32.600 0.276 0.000 1.377 176 M HN 1.476 nan 8.290 nan 0.000 0.411 177 G N 2.163 110.994 108.800 0.051 0.000 2.602 177 G HA2 -0.302 3.659 3.960 0.002 0.000 0.306 177 G HA3 -0.302 3.659 3.960 0.002 0.000 0.306 177 G C -1.518 173.374 174.900 -0.013 0.000 1.301 177 G CA 0.446 45.528 45.100 -0.030 0.000 0.974 177 G HN 0.432 nan 8.290 nan 0.000 0.547 178 P HA 0.019 nan 4.420 nan 0.000 0.228 178 P C 1.747 179.022 177.300 -0.042 0.000 1.151 178 P CA 2.290 65.371 63.100 -0.031 0.000 0.770 178 P CB -0.386 31.298 31.700 -0.028 0.000 0.786 179 A N -0.178 122.607 122.820 -0.058 0.000 1.933 179 A HA -0.099 4.223 4.320 0.002 0.000 0.218 179 A C 2.170 179.746 177.584 -0.014 0.000 1.175 179 A CA 1.545 53.514 52.037 -0.113 0.000 0.628 179 A CB -1.003 17.815 19.000 -0.303 0.000 0.814 179 A HN 0.260 nan 8.150 nan 0.000 0.444 180 L N -3.281 117.970 121.223 0.048 0.000 2.953 180 L HA 0.207 4.548 4.340 0.002 0.000 0.258 180 L C 0.388 177.248 176.870 -0.017 0.000 1.100 180 L CA -0.359 54.509 54.840 0.047 0.000 0.971 180 L CB 0.778 42.910 42.059 0.120 0.000 1.474 180 L HN 0.304 nan 8.230 nan 0.000 0.540 181 C N 2.227 121.509 119.300 -0.030 0.000 2.307 181 C HA 0.183 4.644 4.460 0.002 0.000 0.340 181 C C 1.756 176.686 174.990 -0.099 0.000 1.275 181 C CA -0.528 58.426 59.018 -0.108 0.000 1.811 181 C CB 0.543 28.239 27.740 -0.075 0.000 2.372 181 C HN 0.492 nan 8.230 nan 0.000 0.531 182 E N 3.641 123.731 120.200 -0.183 0.000 2.502 182 E HA -0.074 4.277 4.350 0.002 0.000 0.194 182 E C 0.595 177.281 176.600 0.143 0.000 1.062 182 E CA 0.874 57.243 56.400 -0.052 0.000 0.867 182 E CB -0.184 29.485 29.700 -0.051 0.000 0.888 182 E HN 0.732 nan 8.360 nan 0.000 0.510 183 F N 1.761 121.708 119.950 -0.004 0.000 2.754 183 F HA 0.368 4.896 4.527 0.002 0.000 0.297 183 F C 1.390 177.199 175.800 0.015 0.000 1.122 183 F CA -1.024 56.976 58.000 -0.000 0.000 1.400 183 F CB -0.838 38.180 39.000 0.030 0.000 1.117 183 F HN -0.072 nan 8.300 nan 0.000 0.587 184 A N -0.368 122.548 122.820 0.160 0.000 2.548 184 A HA 0.060 4.381 4.320 0.002 0.000 0.247 184 A C 1.041 178.673 177.584 0.080 0.000 1.067 184 A CA 0.082 52.153 52.037 0.057 0.000 0.757 184 A CB -0.289 18.696 19.000 -0.024 0.000 0.996 184 A HN 0.488 nan 8.150 nan 0.000 0.504 185 C N 1.643 121.001 119.300 0.096 0.000 2.799 185 C HA 0.427 4.888 4.460 0.002 0.000 0.267 185 C C 0.265 175.420 174.990 0.274 0.000 1.257 185 C CA 0.457 59.604 59.018 0.216 0.000 1.702 185 C CB -2.287 25.662 27.740 0.348 0.000 1.934 185 C HN 0.848 nan 8.230 nan 0.000 0.594 186 Y N -2.545 117.817 120.300 0.104 0.000 2.713 186 Y HA 0.517 5.068 4.550 0.002 0.000 0.335 186 Y C -1.078 174.865 175.900 0.070 0.000 1.222 186 Y CA -1.363 56.789 58.100 0.087 0.000 1.061 186 Y CB 0.052 38.556 38.460 0.073 0.000 1.314 186 Y HN -0.181 nan 8.280 nan 0.000 0.453 187 D N 1.871 122.432 120.400 0.269 0.000 2.498 187 D HA 0.102 4.743 4.640 0.002 0.000 0.229 187 D C 1.243 177.627 176.300 0.140 0.000 1.188 187 D CA 0.855 54.936 54.000 0.135 0.000 1.028 187 D CB 0.702 41.604 40.800 0.170 0.000 1.087 187 D HN 0.804 nan 8.370 nan 0.000 0.510 188 T N 0.768 115.251 114.554 -0.119 0.000 2.720 188 T HA -0.203 4.148 4.350 0.002 0.000 0.268 188 T C 2.201 176.912 174.700 0.019 0.000 1.037 188 T CA 0.731 62.791 62.100 -0.067 0.000 1.144 188 T CB -0.276 68.471 68.868 -0.201 0.000 0.864 188 T HN 0.368 nan 8.240 nan 0.000 0.444 189 L N 0.526 121.743 121.223 -0.010 0.000 2.056 189 L HA 0.008 4.350 4.340 0.002 0.000 0.207 189 L C 3.044 179.928 176.870 0.024 0.000 1.078 189 L CA 1.732 56.563 54.840 -0.015 0.000 0.749 189 L CB -0.640 41.387 42.059 -0.053 0.000 0.901 189 L HN 0.300 nan 8.230 nan 0.000 0.433 190 E N 0.817 121.050 120.200 0.055 0.000 2.047 190 E HA -0.226 4.125 4.350 0.002 0.000 0.191 190 E C 2.015 178.675 176.600 0.100 0.000 0.987 190 E CA 0.981 57.458 56.400 0.127 0.000 0.799 190 E CB -0.239 29.574 29.700 0.189 0.000 0.752 190 E HN 0.208 nan 8.360 nan 0.000 0.449 191 L N 0.578 121.767 121.223 -0.057 0.000 1.990 191 L HA -0.232 4.109 4.340 0.002 0.000 0.213 191 L C 2.516 179.294 176.870 -0.154 0.000 1.072 191 L CA 2.366 56.969 54.840 -0.394 0.000 0.755 191 L CB -1.321 40.544 42.059 -0.322 0.000 0.889 191 L HN 0.490 nan 8.230 nan 0.000 0.432 192 C N -1.271 118.010 119.300 -0.033 0.000 2.413 192 C HA -0.252 4.209 4.460 0.002 0.000 0.276 192 C C 2.763 177.761 174.990 0.013 0.000 1.248 192 C CA 1.138 60.149 59.018 -0.012 0.000 1.742 192 C CB -1.228 26.491 27.740 -0.034 0.000 2.017 192 C HN 0.719 nan 8.230 nan 0.000 0.481 193 Y N 1.420 121.681 120.300 -0.065 0.000 2.163 193 Y HA -0.074 4.477 4.550 0.002 0.000 0.288 193 Y C 2.331 178.212 175.900 -0.032 0.000 1.136 193 Y CA 2.332 60.400 58.100 -0.054 0.000 1.147 193 Y CB -0.748 37.682 38.460 -0.050 0.000 0.987 193 Y HN 0.408 nan 8.280 nan 0.000 0.509 194 D N 0.115 120.528 120.400 0.022 0.000 2.117 194 D HA -0.196 4.445 4.640 0.002 0.000 0.197 194 D C 2.194 178.415 176.300 -0.132 0.000 0.987 194 D CA 1.583 55.568 54.000 -0.026 0.000 0.829 194 D CB -0.144 40.781 40.800 0.207 0.000 0.961 194 D HN 0.476 nan 8.370 nan 0.000 0.460 195 L N 0.364 121.540 121.223 -0.077 0.000 1.994 195 L HA -0.178 4.163 4.340 0.002 0.000 0.208 195 L C 2.769 179.628 176.870 -0.017 0.000 1.071 195 L CA 1.510 56.354 54.840 0.007 0.000 0.745 195 L CB -0.880 41.239 42.059 0.101 0.000 0.892 195 L HN 0.049 nan 8.230 nan 0.000 0.431 196 T N -0.411 114.086 114.554 -0.095 0.000 2.665 196 T HA -0.225 4.126 4.350 0.002 0.000 0.268 196 T C 1.962 176.518 174.700 -0.240 0.000 1.035 196 T CA 1.405 63.415 62.100 -0.150 0.000 1.151 196 T CB -0.130 68.630 68.868 -0.180 0.000 0.862 196 T HN 0.125 nan 8.240 nan 0.000 0.438 197 M N 1.176 120.541 119.600 -0.392 0.000 2.099 197 M HA -0.026 4.456 4.480 0.002 0.000 0.262 197 M C 2.618 178.753 176.300 -0.274 0.000 1.067 197 M CA 1.479 56.554 55.300 -0.375 0.000 1.124 197 M CB -1.874 30.407 32.600 -0.531 0.000 1.353 197 M HN 0.217 nan 8.290 nan 0.000 0.410 198 T N -0.520 113.824 114.554 -0.349 0.000 2.788 198 T HA -0.153 4.199 4.350 0.002 0.000 0.268 198 T C 0.905 175.276 174.700 -0.548 0.000 1.044 198 T CA 1.253 63.043 62.100 -0.518 0.000 1.139 198 T CB -0.328 68.050 68.868 -0.817 0.000 0.867 198 T HN 0.402 nan 8.240 nan 0.000 0.454 199 Y N 1.010 121.288 120.300 -0.036 0.000 2.751 199 Y HA 0.300 4.851 4.550 0.002 0.000 0.289 199 Y C 1.988 177.786 175.900 -0.170 0.000 1.110 199 Y CA -0.881 57.188 58.100 -0.051 0.000 1.251 199 Y CB 0.092 38.574 38.460 0.037 0.000 1.178 199 Y HN -0.023 nan 8.280 nan 0.000 0.540 200 Q N 0.816 120.570 119.800 -0.077 0.000 2.096 200 Q HA -0.271 4.070 4.340 0.002 0.000 0.208 200 Q C 1.518 177.437 176.000 -0.135 0.000 0.993 200 Q CA 2.179 57.901 55.803 -0.136 0.000 0.862 200 Q CB -0.239 28.498 28.738 -0.002 0.000 0.915 200 Q HN 0.622 nan 8.270 nan 0.000 0.416 201 D N 0.102 120.470 120.400 -0.053 0.000 2.123 201 D HA -0.175 4.466 4.640 0.002 0.000 0.196 201 D C 1.490 177.647 176.300 -0.239 0.000 0.992 201 D CA 1.416 55.369 54.000 -0.080 0.000 0.833 201 D CB 0.162 40.937 40.800 -0.042 0.000 0.954 201 D HN 0.183 nan 8.370 nan 0.000 0.455 202 E N -0.386 119.625 120.200 -0.314 0.000 2.152 202 E HA -0.034 4.317 4.350 0.002 0.000 0.192 202 E C 1.938 178.125 176.600 -0.688 0.000 0.983 202 E CA 0.291 56.292 56.400 -0.664 0.000 0.818 202 E CB -0.148 29.077 29.700 -0.792 0.000 0.758 202 E HN 0.382 nan 8.360 nan 0.000 0.467 203 L N -0.044 120.883 121.223 -0.494 0.000 2.068 203 L HA -0.116 4.226 4.340 0.002 0.000 0.204 203 L C 1.973 178.535 176.870 -0.514 0.000 1.076 203 L CA 1.363 55.908 54.840 -0.492 0.000 0.753 203 L CB -0.045 41.708 42.059 -0.509 0.000 0.910 203 L HN 0.210 nan 8.230 nan 0.000 0.439 204 H N 0.258 119.071 119.070 -0.428 0.000 2.436 204 H HA 0.126 4.683 4.556 0.002 0.000 0.294 204 H C 0.473 175.574 175.328 -0.379 0.000 1.048 204 H CA 0.722 56.417 56.048 -0.589 0.000 1.353 204 H CB 0.155 29.378 29.762 -0.899 0.000 1.414 204 H HN 0.301 nan 8.280 nan 0.000 0.536 205 R N 1.232 121.606 120.500 -0.209 0.000 2.477 205 R HA 0.248 4.589 4.340 0.002 0.000 0.285 205 R C -2.695 173.434 176.300 -0.285 0.000 1.415 205 R CA -1.869 54.125 56.100 -0.177 0.000 1.446 205 R CB 1.251 31.480 30.300 -0.118 0.000 1.110 205 R HN 0.033 nan 8.270 nan 0.000 0.590 206 P HA -0.055 nan 4.420 nan 0.000 0.261 206 P C 0.071 177.203 177.300 -0.279 0.000 1.183 206 P CA 0.509 63.437 63.100 -0.287 0.000 0.761 206 P CB 0.618 32.232 31.700 -0.143 0.000 0.785 207 M N 0.656 120.007 119.600 -0.415 0.000 2.313 207 M HA 0.177 4.658 4.480 0.002 0.000 0.400 207 M C -0.828 175.376 176.300 -0.159 0.000 0.989 207 M CA 0.110 55.238 55.300 -0.287 0.000 0.977 207 M CB 0.152 32.563 32.600 -0.315 0.000 1.808 207 M HN 0.311 nan 8.290 nan 0.000 0.613 208 W N 1.281 122.426 121.300 -0.258 0.000 2.485 208 W HA 0.429 5.090 4.660 0.002 0.000 0.364 208 W C -1.638 174.596 176.519 -0.475 0.000 1.171 208 W CA -1.735 55.325 57.345 -0.475 0.000 1.304 208 W CB -0.607 28.496 29.460 -0.595 0.000 1.335 208 W HN -0.126 nan 8.180 nan 0.000 0.643 209 P HA -0.129 nan 4.420 nan 0.000 0.220 209 P C -0.235 177.009 177.300 -0.094 0.000 1.148 209 P CA 1.935 64.819 63.100 -0.361 0.000 0.803 209 P CB 0.455 31.783 31.700 -0.620 0.000 0.782 210 Y N -1.365 118.871 120.300 -0.107 0.000 2.953 210 Y HA 0.274 4.825 4.550 0.002 0.000 0.321 210 Y C -0.837 175.317 175.900 0.423 0.000 1.514 210 Y CA -2.158 56.038 58.100 0.159 0.000 1.091 210 Y CB 0.410 39.013 38.460 0.238 0.000 1.700 210 Y HN -0.359 nan 8.280 nan 0.000 0.436 211 K N 1.324 121.954 120.400 0.382 0.000 2.107 211 K HA 0.552 4.873 4.320 0.002 0.000 0.251 211 K C -1.664 175.146 176.600 0.351 0.000 1.012 211 K CA -0.223 56.216 56.287 0.254 0.000 0.920 211 K CB 1.490 33.952 32.500 -0.063 0.000 1.033 211 K HN 0.434 nan 8.250 nan 0.000 0.478 212 F N 0.486 120.532 119.950 0.160 0.000 2.573 212 F HA 0.392 4.921 4.527 0.002 0.000 0.316 212 F C -1.336 174.480 175.800 0.027 0.000 1.148 212 F CA -0.714 57.290 58.000 0.006 0.000 0.940 212 F CB 2.152 41.153 39.000 0.001 0.000 1.214 212 F HN 0.510 nan 8.300 nan 0.000 0.448 213 K N 6.596 126.833 120.400 -0.271 0.000 2.259 213 K HA 0.722 5.043 4.320 0.002 0.000 0.252 213 K C -1.336 175.223 176.600 -0.068 0.000 0.936 213 K CA -0.686 55.547 56.287 -0.091 0.000 0.810 213 K CB 2.582 35.003 32.500 -0.130 0.000 1.143 213 K HN 0.528 nan 8.250 nan 0.000 0.427 214 I N 2.465 123.099 120.570 0.107 0.000 2.466 214 I HA 0.356 4.527 4.170 0.002 0.000 0.289 214 I C -0.735 175.444 176.117 0.103 0.000 1.026 214 I CA -0.752 60.654 61.300 0.176 0.000 1.078 214 I CB 1.860 40.021 38.000 0.268 0.000 1.249 214 I HN 0.364 nan 8.210 nan 0.000 0.429 215 K N 4.680 125.132 120.400 0.087 0.000 2.375 215 K HA 0.689 5.010 4.320 0.002 0.000 0.249 215 K C -1.602 175.048 176.600 0.083 0.000 0.942 215 K CA -0.642 55.683 56.287 0.064 0.000 0.806 215 K CB 2.575 35.102 32.500 0.045 0.000 1.227 215 K HN 0.515 nan 8.250 nan 0.000 0.430 216 C N 2.366 121.716 119.300 0.083 0.000 2.321 216 C HA 0.635 5.096 4.460 0.002 0.000 0.323 216 C C -0.062 174.986 174.990 0.096 0.000 1.191 216 C CA -0.902 58.202 59.018 0.144 0.000 1.455 216 C CB 0.101 27.939 27.740 0.163 0.000 2.083 216 C HN 0.800 nan 8.230 nan 0.000 0.442 217 A N 1.958 124.843 122.820 0.108 0.000 2.317 217 A HA 0.682 5.003 4.320 0.002 0.000 0.327 217 A C 1.140 178.703 177.584 -0.035 0.000 1.178 217 A CA 0.057 52.120 52.037 0.043 0.000 0.817 217 A CB 0.694 19.734 19.000 0.067 0.000 1.189 217 A HN 1.076 nan 8.150 nan 0.000 0.489 218 G N 0.060 108.778 108.800 -0.137 0.000 2.572 218 G HA2 0.257 4.218 3.960 0.002 0.000 0.216 218 G HA3 0.257 4.218 3.960 0.002 0.000 0.216 218 G C 0.651 175.544 174.900 -0.012 0.000 1.133 218 G CA 1.263 46.197 45.100 -0.276 0.000 0.791 218 G HN 1.804 nan 8.290 nan 0.000 0.538 219 C N -4.510 114.847 119.300 0.096 0.000 3.295 219 C HA 0.595 5.057 4.460 0.002 0.000 0.341 219 C C -2.424 172.650 174.990 0.139 0.000 1.418 219 C CA -1.257 57.870 59.018 0.182 0.000 1.240 219 C CB 1.272 29.165 27.740 0.255 0.000 1.562 219 C HN -0.022 nan 8.230 nan 0.000 0.457 220 P HA -0.012 nan 4.420 nan 0.000 0.228 220 P C 1.088 178.433 177.300 0.075 0.000 1.151 220 P CA 1.293 64.432 63.100 0.066 0.000 0.770 220 P CB -0.059 31.654 31.700 0.021 0.000 0.786 221 N N -0.236 118.529 118.700 0.109 0.000 2.289 221 N HA -0.139 4.602 4.740 0.002 0.000 0.184 221 N C 0.223 175.787 175.510 0.091 0.000 1.016 221 N CA 1.155 54.272 53.050 0.112 0.000 0.872 221 N CB -0.894 37.692 38.487 0.165 0.000 0.973 221 N HN 0.086 nan 8.380 nan 0.000 0.433 222 D N -1.154 119.298 120.400 0.086 0.000 2.956 222 D HA -0.160 4.481 4.640 0.002 0.000 0.240 222 D C -0.005 176.340 176.300 0.075 0.000 1.141 222 D CA 0.097 54.139 54.000 0.069 0.000 0.820 222 D CB -1.369 39.459 40.800 0.047 0.000 0.988 222 D HN 0.260 nan 8.370 nan 0.000 0.417 223 C N 0.378 119.732 119.300 0.089 0.000 2.576 223 C HA 0.116 4.577 4.460 0.002 0.000 0.267 223 C C 2.265 177.322 174.990 0.112 0.000 1.364 223 C CA 0.405 59.480 59.018 0.095 0.000 1.723 223 C CB -1.110 26.691 27.740 0.102 0.000 1.778 223 C HN 0.606 nan 8.230 nan 0.000 0.572 224 V N -2.797 117.187 119.914 0.117 0.000 3.427 224 V HA 0.615 4.736 4.120 0.002 0.000 0.305 224 V C 1.181 177.334 176.094 0.099 0.000 1.412 224 V CA 0.491 62.882 62.300 0.152 0.000 1.086 224 V CB -1.045 30.890 31.823 0.186 0.000 0.964 224 V HN 0.485 nan 8.190 nan 0.000 0.439 225 A N 1.405 124.266 122.820 0.067 0.000 2.846 225 A HA -0.232 4.089 4.320 0.002 0.000 0.287 225 A C 1.857 179.455 177.584 0.022 0.000 1.469 225 A CA 1.177 53.238 52.037 0.040 0.000 0.757 225 A CB -2.249 16.772 19.000 0.035 0.000 1.033 225 A HN 1.786 nan 8.150 nan 0.000 0.516 226 S N 0.451 116.165 115.700 0.023 0.000 2.400 226 S HA -0.266 4.205 4.470 0.002 0.000 0.232 226 S C 1.703 176.276 174.600 -0.046 0.000 1.025 226 S CA 1.456 59.654 58.200 -0.004 0.000 0.993 226 S CB -0.485 62.718 63.200 0.005 0.000 0.808 226 S HN 1.202 nan 8.310 nan 0.000 0.478 227 K N 1.187 121.564 120.400 -0.038 0.000 2.365 227 K HA 0.301 4.622 4.320 0.002 0.000 0.199 227 K C 1.951 178.516 176.600 -0.057 0.000 1.045 227 K CA 0.937 57.188 56.287 -0.060 0.000 0.962 227 K CB -0.282 32.197 32.500 -0.035 0.000 0.759 227 K HN 0.423 nan 8.250 nan 0.000 0.469 228 A N 1.336 124.132 122.820 -0.041 0.000 2.085 228 A HA 0.199 4.520 4.320 0.002 0.000 0.208 228 A C 1.555 179.103 177.584 -0.060 0.000 1.191 228 A CA -0.112 51.902 52.037 -0.039 0.000 0.799 228 A CB 0.221 19.210 19.000 -0.018 0.000 0.877 228 A HN 0.238 nan 8.150 nan 0.000 0.473 229 R N -0.024 120.441 120.500 -0.059 0.000 2.508 229 R HA 0.211 4.552 4.340 0.002 0.000 0.300 229 R C -0.350 175.896 176.300 -0.090 0.000 0.970 229 R CA 0.676 56.740 56.100 -0.061 0.000 1.102 229 R CB 0.771 31.060 30.300 -0.019 0.000 1.246 229 R HN 0.452 nan 8.270 nan 0.000 0.539 230 S N -1.519 114.104 115.700 -0.128 0.000 2.549 230 S HA 0.298 4.769 4.470 0.002 0.000 0.280 230 S C -0.342 174.080 174.600 -0.297 0.000 1.109 230 S CA -0.942 57.150 58.200 -0.180 0.000 0.905 230 S CB 2.217 65.358 63.200 -0.098 0.000 1.081 230 S HN -0.057 nan 8.310 nan 0.000 0.477 231 D N 0.226 120.337 120.400 -0.481 0.000 2.269 231 D HA 0.145 4.786 4.640 0.002 0.000 0.208 231 D C -0.411 175.597 176.300 -0.487 0.000 0.963 231 D CA 1.141 54.730 54.000 -0.685 0.000 0.864 231 D CB 0.015 40.020 40.800 -1.325 0.000 0.936 231 D HN 0.486 nan 8.370 nan 0.000 0.505 232 F N 0.442 120.103 119.950 -0.481 0.000 2.771 232 F HA 0.522 5.050 4.527 0.002 0.000 0.365 232 F C -1.276 174.436 175.800 -0.147 0.000 1.169 232 F CA -1.017 56.843 58.000 -0.233 0.000 1.093 232 F CB 1.021 40.029 39.000 0.013 0.000 1.363 232 F HN -0.225 nan 8.300 nan 0.000 0.496 233 A N 7.124 129.768 122.820 -0.294 0.000 2.249 233 A HA 0.693 5.014 4.320 0.002 0.000 0.314 233 A C -0.644 176.806 177.584 -0.225 0.000 1.290 233 A CA -0.486 51.444 52.037 -0.178 0.000 0.893 233 A CB 0.156 19.061 19.000 -0.159 0.000 1.165 233 A HN 0.668 nan 8.150 nan 0.000 0.530 234 I N 4.272 124.795 120.570 -0.078 0.000 2.307 234 I HA 0.287 4.458 4.170 0.002 0.000 0.287 234 I C -0.675 175.497 176.117 0.092 0.000 1.054 234 I CA 0.104 61.368 61.300 -0.060 0.000 1.218 234 I CB 0.565 38.564 38.000 -0.001 0.000 1.398 234 I HN 0.484 nan 8.210 nan 0.000 0.475 235 I N 5.423 126.022 120.570 0.048 0.000 2.382 235 I HA 0.356 4.527 4.170 0.002 0.000 0.286 235 I C 0.992 177.222 176.117 0.189 0.000 1.002 235 I CA -0.602 60.768 61.300 0.117 0.000 1.135 235 I CB 1.621 39.639 38.000 0.030 0.000 1.288 235 I HN 0.557 nan 8.210 nan 0.000 0.448 236 G N 3.629 112.629 108.800 0.333 0.000 2.484 236 G HA2 0.352 4.313 3.960 0.002 0.000 0.235 236 G HA3 0.352 4.313 3.960 0.002 0.000 0.235 236 G C -0.209 174.835 174.900 0.241 0.000 1.282 236 G CA 0.350 45.673 45.100 0.371 0.000 0.857 236 G HN 0.582 nan 8.290 nan 0.000 0.571 237 T N 0.711 115.428 114.554 0.273 0.000 2.711 237 T HA 0.631 4.982 4.350 0.002 0.000 0.302 237 T C -1.840 173.115 174.700 0.425 0.000 1.373 237 T CA -0.511 61.706 62.100 0.196 0.000 1.000 237 T CB 0.782 69.644 68.868 -0.011 0.000 1.483 237 T HN 1.036 nan 8.240 nan 0.000 0.499 238 W N 0.661 122.075 121.300 0.191 0.000 3.029 238 W HA 0.805 5.466 4.660 0.002 0.000 0.339 238 W C -0.143 176.401 176.519 0.041 0.000 1.198 238 W CA -0.905 56.535 57.345 0.159 0.000 1.148 238 W CB 1.057 30.572 29.460 0.092 0.000 1.451 238 W HN 0.580 nan 8.180 nan 0.000 0.564 239 K N 0.006 120.484 120.400 0.130 0.000 2.412 239 K HA 0.043 4.364 4.320 0.002 0.000 0.202 239 K C -0.084 176.541 176.600 0.043 0.000 1.102 239 K CA 0.126 56.349 56.287 -0.106 0.000 1.027 239 K CB 0.367 32.631 32.500 -0.393 0.000 0.931 239 K HN 0.556 nan 8.250 nan 0.000 0.557 240 D N -0.033 120.496 120.400 0.216 0.000 2.570 240 D HA 0.110 4.751 4.640 0.002 0.000 0.266 240 D C -0.228 176.215 176.300 0.238 0.000 1.182 240 D CA -0.500 53.596 54.000 0.160 0.000 1.088 240 D CB -0.112 40.742 40.800 0.092 0.000 1.186 240 D HN -0.296 nan 8.370 nan 0.000 0.618 241 D N -0.440 120.034 120.400 0.122 0.000 2.345 241 D HA 0.271 4.912 4.640 0.002 0.000 0.247 241 D C 0.125 176.440 176.300 0.026 0.000 1.108 241 D CA -0.218 53.840 54.000 0.096 0.000 0.894 241 D CB 0.642 41.469 40.800 0.046 0.000 1.203 241 D HN 0.253 nan 8.370 nan 0.000 0.430 242 I N 2.224 122.817 120.570 0.038 0.000 2.668 242 I HA -0.100 4.071 4.170 0.002 0.000 0.285 242 I C 1.034 177.091 176.117 -0.099 0.000 1.168 242 I CA 0.391 61.619 61.300 -0.119 0.000 1.424 242 I CB 0.276 38.255 38.000 -0.035 0.000 1.377 242 I HN -0.020 nan 8.210 nan 0.000 0.560 243 K N 5.826 126.135 120.400 -0.151 0.000 2.339 243 K HA 0.370 4.691 4.320 0.002 0.000 0.286 243 K C -0.938 175.627 176.600 -0.059 0.000 1.050 243 K CA -0.361 55.874 56.287 -0.086 0.000 0.956 243 K CB 1.109 33.555 32.500 -0.090 0.000 0.990 243 K HN 0.312 nan 8.250 nan 0.000 0.475 244 V N 3.146 123.046 119.914 -0.023 0.000 2.407 244 V HA 0.058 4.179 4.120 0.002 0.000 0.291 244 V C -0.392 175.711 176.094 0.015 0.000 1.018 244 V CA -0.838 61.460 62.300 -0.003 0.000 0.842 244 V CB 1.487 33.319 31.823 0.015 0.000 0.996 244 V HN 0.713 nan 8.190 nan 0.000 0.426 245 D N 4.181 124.594 120.400 0.022 0.000 2.456 245 D HA 0.177 4.818 4.640 0.002 0.000 0.219 245 D C 1.087 177.418 176.300 0.051 0.000 1.126 245 D CA -0.249 53.772 54.000 0.035 0.000 0.890 245 D CB 1.405 42.226 40.800 0.036 0.000 1.025 245 D HN 0.456 nan 8.370 nan 0.000 0.511 246 Q N 2.204 122.043 119.800 0.065 0.000 2.181 246 Q HA -0.156 4.186 4.340 0.002 0.000 0.205 246 Q C 1.344 177.404 176.000 0.099 0.000 0.980 246 Q CA 1.049 56.912 55.803 0.102 0.000 0.862 246 Q CB 0.277 29.082 28.738 0.111 0.000 0.905 246 Q HN 0.627 nan 8.270 nan 0.000 0.429 247 E N 0.736 120.978 120.200 0.070 0.000 2.023 247 E HA -0.157 4.195 4.350 0.002 0.000 0.196 247 E C 1.938 178.564 176.600 0.044 0.000 1.003 247 E CA 1.323 57.758 56.400 0.058 0.000 0.809 247 E CB -0.274 29.449 29.700 0.039 0.000 0.755 247 E HN 0.336 nan 8.360 nan 0.000 0.449 248 A N 1.176 124.019 122.820 0.038 0.000 1.972 248 A HA -0.127 4.194 4.320 0.002 0.000 0.219 248 A C 2.612 180.239 177.584 0.071 0.000 1.169 248 A CA 1.367 53.421 52.037 0.028 0.000 0.635 248 A CB -0.609 18.428 19.000 0.061 0.000 0.810 248 A HN 0.129 nan 8.150 nan 0.000 0.446 249 V N 0.104 120.052 119.914 0.057 0.000 2.407 249 V HA -0.284 3.837 4.120 0.002 0.000 0.248 249 V C 2.377 178.359 176.094 -0.186 0.000 1.055 249 V CA 2.339 64.598 62.300 -0.068 0.000 1.049 249 V CB -0.703 31.020 31.823 -0.165 0.000 0.662 249 V HN 0.553 nan 8.190 nan 0.000 0.455 250 K N -0.034 120.355 120.400 -0.019 0.000 2.097 250 K HA -0.218 4.103 4.320 0.002 0.000 0.205 250 K C 2.214 178.829 176.600 0.026 0.000 1.050 250 K CA 1.495 57.826 56.287 0.073 0.000 0.938 250 K CB -0.164 32.439 32.500 0.171 0.000 0.718 250 K HN 0.398 nan 8.250 nan 0.000 0.442 251 E N 0.596 120.792 120.200 -0.006 0.000 2.085 251 E HA -0.200 4.151 4.350 0.002 0.000 0.194 251 E C 1.607 178.192 176.600 -0.025 0.000 0.994 251 E CA 1.600 57.987 56.400 -0.022 0.000 0.801 251 E CB -0.236 29.402 29.700 -0.103 0.000 0.743 251 E HN 0.304 nan 8.360 nan 0.000 0.453 252 Y N 0.195 120.434 120.300 -0.102 0.000 2.145 252 Y HA -0.037 4.514 4.550 0.002 0.000 0.286 252 Y C 2.390 177.919 175.900 -0.619 0.000 1.145 252 Y CA 1.307 59.160 58.100 -0.413 0.000 1.148 252 Y CB -0.982 37.215 38.460 -0.438 0.000 0.981 252 Y HN 0.166 nan 8.280 nan 0.000 0.507 253 A N -0.262 122.387 122.820 -0.284 0.000 2.084 253 A HA -0.234 4.087 4.320 0.002 0.000 0.221 253 A C 2.339 179.898 177.584 -0.043 0.000 1.161 253 A CA 1.995 53.892 52.037 -0.233 0.000 0.653 253 A CB -1.074 17.854 19.000 -0.119 0.000 0.802 253 A HN 0.520 nan 8.150 nan 0.000 0.457 254 S N -1.473 114.235 115.700 0.013 0.000 2.481 254 S HA -0.068 4.403 4.470 0.002 0.000 0.231 254 S C 1.467 176.188 174.600 0.202 0.000 0.996 254 S CA 0.851 59.126 58.200 0.125 0.000 0.942 254 S CB -0.497 62.802 63.200 0.164 0.000 0.768 254 S HN 1.054 nan 8.310 nan 0.000 0.520 255 W N -0.554 120.769 121.300 0.039 0.000 2.576 255 W HA 0.497 5.158 4.660 0.002 0.000 0.236 255 W C 0.022 176.570 176.519 0.047 0.000 0.989 255 W CA -0.625 56.743 57.345 0.039 0.000 1.254 255 W CB 0.010 29.485 29.460 0.025 0.000 0.857 255 W HN 0.159 nan 8.180 nan 0.000 0.662 256 M N 3.723 122.859 119.600 -0.775 0.000 2.209 256 M HA 0.211 4.692 4.480 0.002 0.000 0.355 256 M C -0.296 175.801 176.300 -0.338 0.000 1.171 256 M CA -0.143 54.694 55.300 -0.772 0.000 1.069 256 M CB 1.204 33.065 32.600 -1.233 0.000 1.622 256 M HN -0.222 nan 8.290 nan 0.000 0.459 257 D N 5.276 125.569 120.400 -0.178 0.000 2.541 257 D HA 0.088 4.729 4.640 0.002 0.000 0.231 257 D C 1.034 177.265 176.300 -0.115 0.000 1.163 257 D CA 0.236 54.186 54.000 -0.083 0.000 1.077 257 D CB -0.241 40.548 40.800 -0.019 0.000 1.110 257 D HN 0.664 nan 8.370 nan 0.000 0.499 258 I N 1.416 121.886 120.570 -0.167 0.000 2.286 258 I HA -0.251 3.920 4.170 0.002 0.000 0.248 258 I C 2.173 178.266 176.117 -0.040 0.000 1.115 258 I CA 0.670 61.849 61.300 -0.202 0.000 1.392 258 I CB -0.027 37.706 38.000 -0.444 0.000 1.065 258 I HN 0.298 nan 8.210 nan 0.000 0.418 259 E N 1.823 122.057 120.200 0.056 0.000 2.049 259 E HA -0.251 4.100 4.350 0.002 0.000 0.198 259 E C 1.862 178.487 176.600 0.041 0.000 1.007 259 E CA 1.933 58.383 56.400 0.083 0.000 0.809 259 E CB -0.138 29.620 29.700 0.096 0.000 0.749 259 E HN 0.379 nan 8.360 nan 0.000 0.450 260 N N -0.180 118.534 118.700 0.024 0.000 2.336 260 N HA -0.039 4.702 4.740 0.002 0.000 0.177 260 N C 1.320 176.842 175.510 0.020 0.000 1.018 260 N CA 1.046 54.108 53.050 0.020 0.000 0.878 260 N CB 0.024 38.523 38.487 0.019 0.000 0.997 260 N HN 0.365 nan 8.380 nan 0.000 0.433 261 E N 0.086 120.292 120.200 0.011 0.000 2.442 261 E HA 0.057 4.408 4.350 0.002 0.000 0.195 261 E C 1.134 177.809 176.600 0.125 0.000 1.030 261 E CA 0.263 56.689 56.400 0.044 0.000 0.869 261 E CB 0.738 30.436 29.700 -0.002 0.000 0.857 261 E HN 0.092 nan 8.360 nan 0.000 0.505 262 V N -0.671 119.275 119.914 0.053 0.000 3.278 262 V HA -0.057 4.064 4.120 0.002 0.000 0.215 262 V C 1.990 178.131 176.094 0.079 0.000 1.287 262 V CA 0.091 62.433 62.300 0.069 0.000 1.302 262 V CB -0.101 31.665 31.823 -0.095 0.000 1.228 262 V HN -0.016 nan 8.190 nan 0.000 0.523 263 V N 0.637 120.577 119.914 0.044 0.000 2.255 263 V HA -0.258 3.863 4.120 0.002 0.000 0.247 263 V C 2.369 178.487 176.094 0.040 0.000 1.051 263 V CA 2.303 64.636 62.300 0.054 0.000 1.018 263 V CB -0.736 31.132 31.823 0.075 0.000 0.641 263 V HN 0.478 nan 8.190 nan 0.000 0.445 264 K N -0.487 119.930 120.400 0.030 0.000 2.365 264 K HA 0.047 4.369 4.320 0.002 0.000 0.199 264 K C 1.710 178.302 176.600 -0.013 0.000 1.045 264 K CA 0.821 57.114 56.287 0.010 0.000 0.962 264 K CB -0.059 32.446 32.500 0.009 0.000 0.759 264 K HN 0.426 nan 8.250 nan 0.000 0.469 265 L N 0.032 121.243 121.223 -0.021 0.000 2.585 265 L HA 0.098 4.439 4.340 0.002 0.000 0.226 265 L C 0.987 177.794 176.870 -0.105 0.000 1.113 265 L CA -0.540 54.232 54.840 -0.113 0.000 0.876 265 L CB 0.337 42.242 42.059 -0.257 0.000 1.072 265 L HN 0.110 nan 8.230 nan 0.000 0.468 266 C N 3.432 122.730 119.300 -0.003 0.000 2.633 266 C HA 0.089 4.550 4.460 0.002 0.000 0.415 266 C C 0.035 175.019 174.990 -0.011 0.000 1.393 266 C CA -1.199 57.830 59.018 0.018 0.000 1.700 266 C CB 0.297 28.063 27.740 0.044 0.000 2.541 266 C HN 0.235 nan 8.230 nan 0.000 0.603 267 P HA -0.057 nan 4.420 nan 0.000 0.222 267 P C 0.933 178.225 177.300 -0.013 0.000 1.147 267 P CA 2.060 65.146 63.100 -0.023 0.000 0.790 267 P CB -0.106 31.581 31.700 -0.022 0.000 0.780 268 T N -6.496 108.056 114.554 -0.004 0.000 3.091 268 T HA 0.435 4.786 4.350 0.002 0.000 0.277 268 T C 1.248 175.951 174.700 0.004 0.000 0.996 268 T CA 0.339 62.438 62.100 -0.002 0.000 0.897 268 T CB -0.539 68.327 68.868 -0.003 0.000 1.109 268 T HN 0.178 nan 8.240 nan 0.000 0.534 269 G N 1.221 110.027 108.800 0.009 0.000 2.249 269 G HA2 -0.149 3.812 3.960 0.002 0.000 0.273 269 G HA3 -0.149 3.812 3.960 0.002 0.000 0.273 269 G C 0.919 175.832 174.900 0.022 0.000 1.036 269 G CA 0.064 45.173 45.100 0.015 0.000 0.824 269 G HN 1.121 nan 8.290 nan 0.000 0.504 270 A N -0.985 121.850 122.820 0.027 0.000 2.072 270 A HA 0.585 4.906 4.320 0.002 0.000 0.216 270 A C 1.177 178.785 177.584 0.040 0.000 1.156 270 A CA 1.170 53.225 52.037 0.031 0.000 0.701 270 A CB 0.293 19.313 19.000 0.033 0.000 0.816 270 A HN 1.251 nan 8.150 nan 0.000 0.458 271 I N 0.608 121.206 120.570 0.046 0.000 2.378 271 I HA 0.362 4.534 4.170 0.002 0.000 0.291 271 I C -1.162 175.000 176.117 0.074 0.000 0.992 271 I CA -0.706 60.629 61.300 0.057 0.000 1.154 271 I CB 1.226 39.254 38.000 0.047 0.000 1.315 271 I HN -0.063 nan 8.210 nan 0.000 0.448 272 K N 8.057 128.515 120.400 0.097 0.000 2.324 272 K HA 0.336 4.657 4.320 0.002 0.000 0.253 272 K C -1.654 175.077 176.600 0.218 0.000 0.932 272 K CA -0.611 55.745 56.287 0.114 0.000 0.799 272 K CB 2.714 35.251 32.500 0.063 0.000 1.154 272 K HN 0.670 nan 8.250 nan 0.000 0.425 273 W N 5.519 126.811 121.300 -0.014 0.000 2.647 273 W HA 0.106 4.767 4.660 0.002 0.000 0.328 273 W C -0.588 175.924 176.519 -0.013 0.000 1.018 273 W CA -0.556 56.779 57.345 -0.016 0.000 1.245 273 W CB 1.344 30.788 29.460 -0.027 0.000 1.356 273 W HN 0.739 nan 8.180 nan 0.000 0.443 274 D N 2.602 122.623 120.400 -0.632 0.000 2.379 274 D HA 0.195 4.836 4.640 0.002 0.000 0.208 274 D C 1.436 177.266 176.300 -0.783 0.000 1.065 274 D CA 0.703 54.380 54.000 -0.539 0.000 0.848 274 D CB 0.473 41.081 40.800 -0.321 0.000 0.949 274 D HN 0.715 nan 8.370 nan 0.000 0.509 275 G N 0.350 108.160 108.800 -1.649 0.000 2.211 275 G HA2 -0.249 3.712 3.960 0.002 0.000 0.201 275 G HA3 -0.249 3.712 3.960 0.002 0.000 0.201 275 G C 1.058 175.422 174.900 -0.895 0.000 0.997 275 G CA 0.268 44.695 45.100 -1.122 0.000 0.652 275 G HN 0.394 nan 8.290 nan 0.000 0.500 276 K N -0.495 119.318 120.400 -0.979 0.000 2.485 276 K HA 0.246 4.567 4.320 0.002 0.000 0.200 276 K C 0.239 176.692 176.600 -0.244 0.000 1.344 276 K CA 0.134 56.174 56.287 -0.412 0.000 0.948 276 K CB 0.957 33.322 32.500 -0.226 0.000 1.454 276 K HN 0.317 nan 8.250 nan 0.000 0.502 277 E N 1.325 121.346 120.200 -0.298 0.000 2.248 277 E HA 0.252 4.603 4.350 0.002 0.000 0.267 277 E C -1.580 175.158 176.600 0.229 0.000 0.877 277 E CA -0.688 55.746 56.400 0.057 0.000 0.759 277 E CB 2.706 32.416 29.700 0.016 0.000 1.182 277 E HN -0.057 nan 8.360 nan 0.000 0.418 278 L N 1.979 123.472 121.223 0.450 0.000 2.276 278 L HA 0.321 4.662 4.340 0.002 0.000 0.286 278 L C -0.672 176.304 176.870 0.178 0.000 1.061 278 L CA 0.323 55.394 54.840 0.385 0.000 0.807 278 L CB 1.219 43.437 42.059 0.264 0.000 1.177 278 L HN 0.399 nan 8.230 nan 0.000 0.429 279 T N 6.220 120.856 114.554 0.136 0.000 2.824 279 T HA 0.591 4.942 4.350 0.002 0.000 0.282 279 T C -0.425 174.317 174.700 0.070 0.000 0.993 279 T CA -0.229 61.919 62.100 0.080 0.000 0.967 279 T CB 1.052 69.952 68.868 0.054 0.000 0.960 279 T HN 0.364 nan 8.240 nan 0.000 0.441 280 I N 2.497 123.100 120.570 0.056 0.000 2.418 280 I HA 0.250 4.421 4.170 0.002 0.000 0.287 280 I C -0.279 175.866 176.117 0.046 0.000 1.008 280 I CA -0.825 60.506 61.300 0.052 0.000 1.104 280 I CB 1.676 39.708 38.000 0.053 0.000 1.264 280 I HN 0.502 nan 8.210 nan 0.000 0.438 281 D N 6.372 126.796 120.400 0.041 0.000 2.416 281 D HA 0.052 4.693 4.640 0.002 0.000 0.240 281 D C 0.935 177.259 176.300 0.039 0.000 1.250 281 D CA 0.260 54.280 54.000 0.033 0.000 0.967 281 D CB 0.395 41.210 40.800 0.024 0.000 1.059 281 D HN 0.414 nan 8.370 nan 0.000 0.512 282 N N 2.727 121.456 118.700 0.048 0.000 2.364 282 N HA -0.117 4.624 4.740 0.002 0.000 0.183 282 N C 1.388 176.918 175.510 0.035 0.000 1.022 282 N CA 0.500 53.588 53.050 0.063 0.000 0.883 282 N CB 0.219 38.759 38.487 0.088 0.000 0.965 282 N HN 0.448 nan 8.380 nan 0.000 0.438 283 R N 0.821 121.333 120.500 0.019 0.000 2.148 283 R HA -0.018 4.323 4.340 0.002 0.000 0.227 283 R C 1.291 177.589 176.300 -0.003 0.000 1.103 283 R CA 0.748 56.849 56.100 0.002 0.000 0.983 283 R CB 0.113 30.413 30.300 0.001 0.000 0.874 283 R HN 0.231 nan 8.270 nan 0.000 0.451 284 E N -0.055 120.149 120.200 0.006 0.000 2.340 284 E HA -0.027 4.324 4.350 0.002 0.000 0.194 284 E C 0.449 177.049 176.600 0.001 0.000 0.996 284 E CA 0.030 56.432 56.400 0.002 0.000 0.869 284 E CB 0.013 29.718 29.700 0.008 0.000 0.835 284 E HN 0.131 nan 8.360 nan 0.000 0.493 285 C N 2.080 121.387 119.300 0.012 0.000 2.648 285 C HA 0.111 4.572 4.460 0.002 0.000 0.419 285 C C 1.809 176.781 174.990 -0.030 0.000 1.352 285 C CA -0.227 58.801 59.018 0.016 0.000 1.816 285 C CB -0.279 27.500 27.740 0.065 0.000 2.598 285 C HN 0.216 nan 8.230 nan 0.000 0.598 286 V N 3.618 123.507 119.914 -0.041 0.000 3.271 286 V HA 0.413 4.535 4.120 0.002 0.000 0.327 286 V C 0.896 176.907 176.094 -0.139 0.000 1.389 286 V CA -0.014 62.236 62.300 -0.085 0.000 1.156 286 V CB -1.255 30.535 31.823 -0.056 0.000 1.103 286 V HN 1.046 nan 8.190 nan 0.000 0.453 287 R N -0.382 120.035 120.500 -0.138 0.000 3.333 287 R HA -0.224 4.117 4.340 0.002 0.000 0.256 287 R C 1.308 177.540 176.300 -0.114 0.000 1.010 287 R CA 0.755 56.714 56.100 -0.236 0.000 0.680 287 R CB -2.755 27.012 30.300 -0.889 0.000 1.102 287 R HN 0.944 nan 8.270 nan 0.000 0.440 288 C N -1.866 117.425 119.300 -0.014 0.000 2.456 288 C HA 0.127 4.589 4.460 0.002 0.000 0.279 288 C C 1.691 176.715 174.990 0.056 0.000 1.427 288 C CA 0.485 59.512 59.018 0.014 0.000 1.778 288 C CB 0.102 27.857 27.740 0.024 0.000 1.842 288 C HN 0.757 nan 8.230 nan 0.000 0.531 289 M N -0.783 118.868 119.600 0.085 0.000 2.983 289 M HA -0.218 4.263 4.480 0.002 0.000 0.203 289 M C 0.976 177.267 176.300 -0.015 0.000 0.601 289 M CA 1.739 57.062 55.300 0.038 0.000 0.778 289 M CB -2.612 29.991 32.600 0.005 0.000 2.782 289 M HN 0.767 nan 8.290 nan 0.000 0.290 290 H N 0.769 119.821 119.070 -0.031 0.000 2.321 290 H HA -0.169 4.388 4.556 0.002 0.000 0.295 290 H C 2.196 177.481 175.328 -0.072 0.000 1.102 290 H CA 3.583 59.608 56.048 -0.039 0.000 1.266 290 H CB -0.186 29.560 29.762 -0.025 0.000 1.363 290 H HN 0.764 nan 8.280 nan 0.000 0.492 291 C N -0.327 118.863 119.300 -0.185 0.000 2.440 291 C HA 0.001 4.463 4.460 0.002 0.000 0.278 291 C C 2.764 177.582 174.990 -0.287 0.000 1.295 291 C CA 0.615 59.476 59.018 -0.261 0.000 1.738 291 C CB -1.251 26.420 27.740 -0.114 0.000 1.987 291 C HN 0.615 nan 8.230 nan 0.000 0.492 292 I N 2.310 122.729 120.570 -0.252 0.000 2.252 292 I HA -0.158 4.014 4.170 0.002 0.000 0.245 292 I C 2.328 178.245 176.117 -0.333 0.000 1.102 292 I CA 1.635 62.732 61.300 -0.338 0.000 1.385 292 I CB -0.698 37.012 38.000 -0.484 0.000 1.064 292 I HN 0.369 nan 8.210 nan 0.000 0.414 293 N N 1.134 119.651 118.700 -0.304 0.000 2.149 293 N HA -0.226 4.515 4.740 0.002 0.000 0.188 293 N C 1.794 177.258 175.510 -0.077 0.000 1.019 293 N CA 1.335 54.353 53.050 -0.052 0.000 0.857 293 N CB -0.306 38.172 38.487 -0.015 0.000 0.997 293 N HN 0.315 nan 8.380 nan 0.000 0.426 294 K N 0.122 120.346 120.400 -0.292 0.000 2.076 294 K HA 0.177 4.498 4.320 0.002 0.000 0.204 294 K C 0.518 176.878 176.600 -0.401 0.000 1.051 294 K CA 0.847 56.925 56.287 -0.348 0.000 0.949 294 K CB 0.259 32.441 32.500 -0.530 0.000 0.726 294 K HN 0.054 nan 8.250 nan 0.000 0.443 295 M N 1.375 120.698 119.600 -0.462 0.000 2.746 295 M HA 0.213 4.695 4.480 0.002 0.000 0.209 295 M C -2.114 174.083 176.300 -0.172 0.000 1.077 295 M CA -1.434 53.425 55.300 -0.734 0.000 0.695 295 M CB 1.742 33.744 32.600 -0.997 0.000 1.416 295 M HN -0.071 nan 8.290 nan 0.000 0.459 296 P HA -0.128 nan 4.420 nan 0.000 0.221 296 P C 0.601 178.031 177.300 0.216 0.000 1.150 296 P CA 1.258 64.496 63.100 0.229 0.000 0.800 296 P CB 0.067 31.976 31.700 0.349 0.000 0.787 297 K N -0.374 120.199 120.400 0.288 0.000 2.365 297 K HA 0.082 4.403 4.320 0.002 0.000 0.199 297 K C 1.935 178.649 176.600 0.191 0.000 1.045 297 K CA 1.196 57.615 56.287 0.221 0.000 0.962 297 K CB -0.123 32.488 32.500 0.184 0.000 0.759 297 K HN 0.113 nan 8.250 nan 0.000 0.469 298 A N 0.199 123.153 122.820 0.222 0.000 2.127 298 A HA 0.195 4.516 4.320 0.002 0.000 0.204 298 A C 0.191 177.790 177.584 0.024 0.000 1.243 298 A CA 0.047 52.162 52.037 0.130 0.000 0.887 298 A CB 0.554 19.661 19.000 0.178 0.000 0.933 298 A HN 0.045 nan 8.150 nan 0.000 0.479 299 L N 0.592 121.805 121.223 -0.016 0.000 2.362 299 L HA 0.538 4.879 4.340 0.002 0.000 0.275 299 L C -0.429 176.376 176.870 -0.109 0.000 0.998 299 L CA -0.161 54.629 54.840 -0.084 0.000 0.820 299 L CB 1.767 43.745 42.059 -0.135 0.000 1.270 299 L HN 0.123 nan 8.230 nan 0.000 0.415 300 K N 3.684 123.986 120.400 -0.164 0.000 2.426 300 K HA 0.606 4.927 4.320 0.002 0.000 0.251 300 K C -2.583 173.739 176.600 -0.464 0.000 0.941 300 K CA -1.884 54.270 56.287 -0.221 0.000 0.808 300 K CB 2.386 34.810 32.500 -0.127 0.000 1.265 300 K HN 0.223 nan 8.250 nan 0.000 0.432 301 P HA -0.042 nan 4.420 nan 0.000 0.268 301 P C -0.071 176.677 177.300 -0.920 0.000 1.208 301 P CA -0.067 62.195 63.100 -1.397 0.000 0.777 301 P CB 0.442 31.541 31.700 -1.002 0.000 0.875 302 G N 1.293 109.388 108.800 -1.175 0.000 2.699 302 G HA2 -0.036 3.925 3.960 0.002 0.000 0.246 302 G HA3 -0.036 3.925 3.960 0.002 0.000 0.246 302 G C 0.413 175.263 174.900 -0.085 0.000 1.219 302 G CA -0.268 44.623 45.100 -0.347 0.000 0.866 302 G HN 0.400 nan 8.290 nan 0.000 0.572 303 D N -0.456 119.946 120.400 0.004 0.000 2.323 303 D HA -0.015 4.626 4.640 0.002 0.000 0.209 303 D C 0.768 177.135 176.300 0.112 0.000 0.973 303 D CA 0.616 54.645 54.000 0.048 0.000 0.874 303 D CB 0.360 41.177 40.800 0.028 0.000 0.930 303 D HN 0.495 nan 8.370 nan 0.000 0.521 304 E N 1.548 121.834 120.200 0.144 0.000 1.893 304 E HA 0.195 4.546 4.350 0.002 0.000 0.269 304 E C -0.129 176.657 176.600 0.311 0.000 1.129 304 E CA -0.060 56.443 56.400 0.172 0.000 0.904 304 E CB 0.589 30.335 29.700 0.077 0.000 1.077 304 E HN 0.016 nan 8.360 nan 0.000 0.407 305 R N 0.971 121.681 120.500 0.350 0.000 2.668 305 R HA 0.690 5.031 4.340 0.002 0.000 0.279 305 R C 0.236 176.792 176.300 0.428 0.000 0.976 305 R CA -0.447 55.908 56.100 0.426 0.000 0.978 305 R CB 1.963 32.450 30.300 0.312 0.000 1.133 305 R HN 0.522 nan 8.270 nan 0.000 0.484 306 G N -0.162 108.827 108.800 0.316 0.000 2.635 306 G HA2 0.603 4.564 3.960 0.002 0.000 0.194 306 G HA3 0.603 4.564 3.960 0.002 0.000 0.194 306 G C -1.872 172.955 174.900 -0.122 0.000 1.198 306 G CA 0.013 44.990 45.100 -0.204 0.000 0.972 306 G HN 0.697 nan 8.290 nan 0.000 0.520 307 A N -1.167 121.411 122.820 -0.402 0.000 2.556 307 A HA 0.839 5.160 4.320 0.002 0.000 0.294 307 A C -0.660 176.800 177.584 -0.207 0.000 1.091 307 A CA -0.276 51.645 52.037 -0.193 0.000 0.704 307 A CB 1.535 20.358 19.000 -0.295 0.000 1.300 307 A HN 0.912 nan 8.150 nan 0.000 0.406 308 T N 1.543 116.039 114.554 -0.097 0.000 2.829 308 T HA 0.550 4.901 4.350 0.002 0.000 0.282 308 T C -0.260 174.336 174.700 -0.175 0.000 0.990 308 T CA 0.090 62.128 62.100 -0.104 0.000 1.028 308 T CB 0.429 69.264 68.868 -0.054 0.000 0.951 308 T HN 0.400 nan 8.240 nan 0.000 0.460 309 I N 3.913 124.342 120.570 -0.236 0.000 2.321 309 I HA 0.281 4.452 4.170 0.002 0.000 0.291 309 I C -0.817 175.081 176.117 -0.364 0.000 0.998 309 I CA -0.788 60.272 61.300 -0.399 0.000 1.227 309 I CB 0.971 38.628 38.000 -0.572 0.000 1.368 309 I HN 0.202 nan 8.210 nan 0.000 0.466 310 L N 7.581 128.573 121.223 -0.386 0.000 2.295 310 L HA 0.494 4.835 4.340 0.002 0.000 0.285 310 L C -0.348 176.202 176.870 -0.533 0.000 1.035 310 L CA -0.341 54.278 54.840 -0.368 0.000 0.806 310 L CB 1.355 43.274 42.059 -0.234 0.000 1.214 310 L HN 0.414 nan 8.230 nan 0.000 0.426 311 I N 1.665 121.787 120.570 -0.746 0.000 2.562 311 I HA 0.721 4.892 4.170 0.002 0.000 0.301 311 I C 0.852 176.290 176.117 -1.132 0.000 1.003 311 I CA 0.525 61.310 61.300 -0.859 0.000 1.127 311 I CB 1.813 39.293 38.000 -0.867 0.000 1.304 311 I HN 0.682 nan 8.210 nan 0.000 0.446 312 G N 3.925 112.232 108.800 -0.822 0.000 2.213 312 G HA2 -0.164 3.797 3.960 0.002 0.000 0.226 312 G HA3 -0.164 3.797 3.960 0.002 0.000 0.226 312 G C 0.690 175.324 174.900 -0.444 0.000 0.992 312 G CA -0.173 44.483 45.100 -0.739 0.000 0.632 312 G HN 1.213 nan 8.290 nan 0.000 0.511 313 G N 0.865 109.450 108.800 -0.358 0.000 2.224 313 G HA2 0.510 4.471 3.960 0.002 0.000 0.239 313 G HA3 0.510 4.471 3.960 0.002 0.000 0.239 313 G C 0.172 174.935 174.900 -0.229 0.000 1.240 313 G CA 1.252 46.222 45.100 -0.217 0.000 0.896 313 G HN 1.492 nan 8.290 nan 0.000 0.496 314 K N 0.416 120.719 120.400 -0.161 0.000 2.685 314 K HA 0.663 4.984 4.320 0.002 0.000 0.290 314 K C -0.277 176.264 176.600 -0.097 0.000 1.018 314 K CA -0.779 55.414 56.287 -0.157 0.000 0.860 314 K CB 0.595 32.973 32.500 -0.203 0.000 1.498 314 K HN 0.766 nan 8.250 nan 0.000 0.390 315 A N 0.857 123.627 122.820 -0.083 0.000 2.346 315 A HA 0.343 4.665 4.320 0.002 0.000 0.255 315 A C -1.721 175.817 177.584 -0.078 0.000 1.113 315 A CA -0.959 51.038 52.037 -0.068 0.000 0.798 315 A CB -0.617 18.359 19.000 -0.040 0.000 1.073 315 A HN 0.671 nan 8.150 nan 0.000 0.502 316 P HA -0.030 nan 4.420 nan 0.000 0.217 316 P C -0.081 177.139 177.300 -0.133 0.000 1.151 316 P CA 0.704 63.689 63.100 -0.192 0.000 0.828 316 P CB -0.080 31.397 31.700 -0.372 0.000 0.788 317 F N -0.843 119.137 119.950 0.049 0.000 2.578 317 F HA -0.018 4.510 4.527 0.002 0.000 0.376 317 F C 1.827 177.673 175.800 0.077 0.000 1.085 317 F CA 0.212 58.253 58.000 0.068 0.000 1.260 317 F CB -0.090 38.956 39.000 0.076 0.000 1.095 317 F HN -0.286 nan 8.300 nan 0.000 0.573 318 V N 2.083 122.169 119.914 0.286 0.000 3.125 318 V HA -0.035 4.086 4.120 0.002 0.000 0.249 318 V C 1.411 177.643 176.094 0.231 0.000 1.113 318 V CA 1.126 63.613 62.300 0.312 0.000 1.106 318 V CB -0.226 31.725 31.823 0.214 0.000 0.768 318 V HN 0.726 nan 8.190 nan 0.000 0.468 319 E N 0.421 120.746 120.200 0.209 0.000 2.463 319 E HA 0.423 4.774 4.350 0.002 0.000 0.193 319 E C 0.782 177.578 176.600 0.325 0.000 1.041 319 E CA 0.553 57.122 56.400 0.280 0.000 0.879 319 E CB 0.639 30.580 29.700 0.402 0.000 0.997 319 E HN 0.536 nan 8.360 nan 0.000 0.478 320 G N 1.068 109.984 108.800 0.192 0.000 2.525 320 G HA2 0.100 4.061 3.960 0.002 0.000 0.685 320 G HA3 0.100 4.061 3.960 0.002 0.000 0.685 320 G C -0.723 174.252 174.900 0.126 0.000 1.285 320 G CA -0.643 44.550 45.100 0.154 0.000 0.849 320 G HN 0.225 nan 8.290 nan 0.000 0.653 321 A N -0.114 122.739 122.820 0.056 0.000 2.388 321 A HA 0.752 5.073 4.320 0.002 0.000 0.257 321 A C 0.371 178.009 177.584 0.090 0.000 1.095 321 A CA 0.074 52.125 52.037 0.023 0.000 0.791 321 A CB 1.041 20.029 19.000 -0.020 0.000 1.029 321 A HN 1.902 nan 8.150 nan 0.000 0.489 322 V N 3.836 123.780 119.914 0.051 0.000 2.531 322 V HA 0.299 4.420 4.120 0.002 0.000 0.301 322 V C -0.246 175.887 176.094 0.065 0.000 1.034 322 V CA -0.220 62.146 62.300 0.111 0.000 0.865 322 V CB 1.533 33.389 31.823 0.055 0.000 0.995 322 V HN 0.763 nan 8.190 nan 0.000 0.424 323 I N 3.981 124.615 120.570 0.107 0.000 2.325 323 I HA 0.388 4.559 4.170 0.002 0.000 0.291 323 I C 1.311 177.507 176.117 0.132 0.000 1.019 323 I CA 0.013 61.357 61.300 0.074 0.000 1.302 323 I CB 1.246 39.286 38.000 0.066 0.000 1.401 323 I HN 0.775 nan 8.210 nan 0.000 0.485 324 G N 5.885 114.694 108.800 0.015 0.000 2.562 324 G HA2 0.070 4.031 3.960 0.002 0.000 0.233 324 G HA3 0.070 4.031 3.960 0.002 0.000 0.233 324 G C -0.940 173.996 174.900 0.061 0.000 1.266 324 G CA -0.259 44.792 45.100 -0.082 0.000 0.852 324 G HN 0.803 nan 8.290 nan 0.000 0.581 325 W N 0.305 121.561 121.300 -0.074 0.000 2.820 325 W HA 0.610 5.271 4.660 0.002 0.000 0.350 325 W C -0.712 175.772 176.519 -0.058 0.000 1.116 325 W CA -1.591 55.727 57.345 -0.045 0.000 1.146 325 W CB 0.849 30.307 29.460 -0.003 0.000 1.433 325 W HN 0.383 nan 8.180 nan 0.000 0.561 326 V N 3.518 123.544 119.914 0.187 0.000 2.458 326 V HA 0.215 4.337 4.120 0.002 0.000 0.287 326 V C 0.815 176.950 176.094 0.068 0.000 1.009 326 V CA 1.240 63.575 62.300 0.059 0.000 1.091 326 V CB -0.097 31.772 31.823 0.077 0.000 0.960 326 V HN 0.917 nan 8.190 nan 0.000 0.476 327 A N 5.119 127.907 122.820 -0.054 0.000 2.013 327 A HA 0.453 4.775 4.320 0.002 0.000 0.204 327 A C 0.548 178.145 177.584 0.021 0.000 1.262 327 A CA 0.288 52.354 52.037 0.049 0.000 0.800 327 A CB 0.639 19.653 19.000 0.023 0.000 0.909 327 A HN 0.603 nan 8.150 nan 0.000 0.472 328 V N 0.756 120.635 119.914 -0.058 0.000 2.462 328 V HA 0.266 4.387 4.120 0.002 0.000 0.288 328 V C -2.296 173.774 176.094 -0.040 0.000 1.020 328 V CA -0.883 61.383 62.300 -0.057 0.000 0.857 328 V CB 1.764 33.526 31.823 -0.103 0.000 1.013 328 V HN 0.129 nan 8.190 nan 0.000 0.431 329 P HA -0.057 nan 4.420 nan 0.000 0.218 329 P C -0.143 177.230 177.300 0.122 0.000 1.148 329 P CA 1.341 64.466 63.100 0.042 0.000 0.822 329 P CB 0.215 31.943 31.700 0.047 0.000 0.784 330 F N -1.206 118.708 119.950 -0.060 0.000 2.605 330 F HA 0.519 5.047 4.527 0.002 0.000 0.320 330 F C -1.657 174.114 175.800 -0.047 0.000 1.159 330 F CA -1.111 56.858 58.000 -0.051 0.000 0.999 330 F CB 1.519 40.496 39.000 -0.038 0.000 1.258 330 F HN -0.431 nan 8.300 nan 0.000 0.464 331 V N 6.051 125.557 119.914 -0.680 0.000 2.760 331 V HA 0.452 4.573 4.120 0.002 0.000 0.309 331 V C -0.625 175.035 176.094 -0.724 0.000 1.077 331 V CA -0.442 61.562 62.300 -0.494 0.000 0.910 331 V CB 2.067 33.732 31.823 -0.264 0.000 1.008 331 V HN 0.809 nan 8.190 nan 0.000 0.424 332 E N 3.392 123.348 120.200 -0.407 0.000 2.415 332 E HA 0.268 4.619 4.350 0.002 0.000 0.262 332 E C -0.978 175.514 176.600 -0.180 0.000 1.038 332 E CA -0.063 56.191 56.400 -0.244 0.000 0.921 332 E CB 1.521 31.196 29.700 -0.042 0.000 0.950 332 E HN 0.510 nan 8.360 nan 0.000 0.438 333 V N 3.841 123.686 119.914 -0.115 0.000 2.289 333 V HA 0.238 4.360 4.120 0.002 0.000 0.272 333 V C -0.362 175.828 176.094 0.160 0.000 1.026 333 V CA -0.364 61.927 62.300 -0.015 0.000 0.807 333 V CB 0.566 32.205 31.823 -0.306 0.000 1.044 333 V HN 0.582 nan 8.190 nan 0.000 0.443 334 E N 2.583 122.849 120.200 0.109 0.000 2.290 334 E HA 0.346 4.698 4.350 0.002 0.000 0.274 334 E C -0.891 175.338 176.600 -0.618 0.000 0.889 334 E CA -0.983 55.349 56.400 -0.114 0.000 0.760 334 E CB 3.103 32.760 29.700 -0.072 0.000 1.206 334 E HN 0.460 nan 8.360 nan 0.000 0.419 335 K N 2.818 122.669 120.400 -0.916 0.000 2.489 335 K HA 0.039 4.360 4.320 0.002 0.000 0.278 335 K C -1.688 174.609 176.600 -0.505 0.000 1.000 335 K CA -0.735 54.900 56.287 -1.086 0.000 1.012 335 K CB 0.433 32.609 32.500 -0.541 0.000 0.903 335 K HN 0.178 nan 8.250 nan 0.000 0.485 336 P HA 0.080 nan 4.420 nan 0.000 0.249 336 P C -1.190 175.985 177.300 -0.209 0.000 1.544 336 P CA -0.244 62.654 63.100 -0.337 0.000 0.932 336 P CB -0.121 31.502 31.700 -0.127 0.000 1.524 337 Y N -1.103 119.181 120.300 -0.028 0.000 3.389 337 Y HA -0.252 4.299 4.550 0.002 0.000 0.213 337 Y C 1.164 177.041 175.900 -0.038 0.000 1.272 337 Y CA 0.178 58.254 58.100 -0.039 0.000 1.444 337 Y CB -3.029 35.410 38.460 -0.035 0.000 1.445 337 Y HN 0.099 nan 8.280 nan 0.000 0.583 338 D N 0.651 121.068 120.400 0.028 0.000 2.149 338 D HA -0.181 4.461 4.640 0.002 0.000 0.198 338 D C 1.956 178.261 176.300 0.008 0.000 0.990 338 D CA 1.554 55.562 54.000 0.013 0.000 0.839 338 D CB -0.068 40.722 40.800 -0.016 0.000 0.948 338 D HN 0.757 nan 8.370 nan 0.000 0.460 339 E N 0.099 120.301 120.200 0.002 0.000 2.077 339 E HA -0.138 4.213 4.350 0.002 0.000 0.193 339 E C 2.283 178.872 176.600 -0.018 0.000 0.989 339 E CA 0.551 56.940 56.400 -0.017 0.000 0.800 339 E CB -0.017 29.667 29.700 -0.027 0.000 0.746 339 E HN 0.248 nan 8.360 nan 0.000 0.452 340 I N 0.694 121.272 120.570 0.013 0.000 2.252 340 I HA -0.266 3.906 4.170 0.002 0.000 0.245 340 I C 2.352 178.441 176.117 -0.047 0.000 1.102 340 I CA 1.139 62.450 61.300 0.018 0.000 1.385 340 I CB -0.098 37.926 38.000 0.041 0.000 1.064 340 I HN 0.007 nan 8.210 nan 0.000 0.414 341 K N 0.390 120.789 120.400 -0.001 0.000 2.057 341 K HA -0.217 4.105 4.320 0.002 0.000 0.206 341 K C 2.058 178.607 176.600 -0.085 0.000 1.050 341 K CA 1.308 57.602 56.287 0.012 0.000 0.935 341 K CB -0.164 32.408 32.500 0.120 0.000 0.715 341 K HN 0.279 nan 8.250 nan 0.000 0.439 342 E N 1.073 121.233 120.200 -0.066 0.000 2.070 342 E HA -0.220 4.131 4.350 0.002 0.000 0.197 342 E C 1.933 178.431 176.600 -0.171 0.000 1.004 342 E CA 1.245 57.590 56.400 -0.092 0.000 0.805 342 E CB -0.031 29.629 29.700 -0.066 0.000 0.744 342 E HN 0.229 nan 8.360 nan 0.000 0.451 343 I N 0.570 121.034 120.570 -0.177 0.000 2.142 343 I HA -0.312 3.859 4.170 0.002 0.000 0.240 343 I C 2.420 178.291 176.117 -0.410 0.000 1.078 343 I CA 0.960 62.135 61.300 -0.208 0.000 1.343 343 I CB -0.203 37.765 38.000 -0.054 0.000 1.046 343 I HN 0.182 nan 8.210 nan 0.000 0.405 344 L N 0.207 121.033 121.223 -0.662 0.000 2.042 344 L HA -0.242 4.099 4.340 0.002 0.000 0.210 344 L C 2.498 178.491 176.870 -1.462 0.000 1.076 344 L CA 1.634 55.657 54.840 -1.360 0.000 0.749 344 L CB -0.549 40.533 42.059 -1.627 0.000 0.893 344 L HN 0.268 nan 8.230 nan 0.000 0.432 345 E N -0.298 119.419 120.200 -0.805 0.000 2.152 345 E HA -0.157 4.195 4.350 0.002 0.000 0.192 345 E C 2.275 178.746 176.600 -0.216 0.000 0.983 345 E CA 0.914 57.083 56.400 -0.385 0.000 0.818 345 E CB -0.130 29.518 29.700 -0.087 0.000 0.758 345 E HN 0.498 nan 8.360 nan 0.000 0.467 346 A N 1.268 123.945 122.820 -0.238 0.000 1.898 346 A HA -0.156 4.165 4.320 0.002 0.000 0.216 346 A C 2.169 179.704 177.584 -0.081 0.000 1.181 346 A CA 0.947 52.902 52.037 -0.136 0.000 0.620 346 A CB -0.534 18.361 19.000 -0.175 0.000 0.819 346 A HN 0.121 nan 8.150 nan 0.000 0.442 347 I N -1.525 118.915 120.570 -0.216 0.000 2.163 347 I HA -0.306 3.865 4.170 0.002 0.000 0.243 347 I C 2.525 178.686 176.117 0.073 0.000 1.085 347 I CA 1.286 62.563 61.300 -0.038 0.000 1.347 347 I CB -0.399 37.476 38.000 -0.207 0.000 1.044 347 I HN 0.502 nan 8.210 nan 0.000 0.408 348 W N 1.234 122.397 121.300 -0.229 0.000 2.358 348 W HA -0.167 4.494 4.660 0.002 0.000 0.303 348 W C 2.397 178.867 176.519 -0.082 0.000 1.208 348 W CA 0.669 57.816 57.345 -0.330 0.000 1.274 348 W CB -1.455 27.687 29.460 -0.530 0.000 1.138 348 W HN 0.227 nan 8.180 nan 0.000 0.515 349 D N -1.057 119.477 120.400 0.224 0.000 2.123 349 D HA -0.189 4.452 4.640 0.002 0.000 0.196 349 D C 1.796 178.235 176.300 0.232 0.000 0.992 349 D CA 1.501 55.620 54.000 0.198 0.000 0.833 349 D CB -0.995 39.897 40.800 0.153 0.000 0.954 349 D HN 0.193 nan 8.370 nan 0.000 0.455 350 W N 0.698 122.042 121.300 0.072 0.000 2.354 350 W HA -0.188 4.473 4.660 0.002 0.000 0.315 350 W C 2.188 178.805 176.519 0.163 0.000 1.206 350 W CA 1.017 58.419 57.345 0.096 0.000 1.290 350 W CB -0.923 28.589 29.460 0.087 0.000 1.152 350 W HN 0.080 nan 8.180 nan 0.000 0.489 351 W N 1.973 123.194 121.300 -0.131 0.000 2.335 351 W HA -0.244 4.417 4.660 0.002 0.000 0.311 351 W C 2.121 178.500 176.519 -0.233 0.000 1.213 351 W CA 2.602 59.743 57.345 -0.340 0.000 1.274 351 W CB -1.154 28.183 29.460 -0.206 0.000 1.148 351 W HN 0.057 nan 8.180 nan 0.000 0.498 352 D N -0.277 120.019 120.400 -0.172 0.000 2.117 352 D HA -0.258 4.384 4.640 0.002 0.000 0.197 352 D C 1.945 178.163 176.300 -0.137 0.000 0.987 352 D CA 1.959 55.823 54.000 -0.226 0.000 0.829 352 D CB -0.258 40.526 40.800 -0.027 0.000 0.961 352 D HN 0.207 nan 8.370 nan 0.000 0.460 353 E N -0.085 120.078 120.200 -0.063 0.000 2.072 353 E HA -0.122 4.230 4.350 0.002 0.000 0.191 353 E C 1.592 178.137 176.600 -0.091 0.000 0.985 353 E CA 1.259 57.635 56.400 -0.040 0.000 0.801 353 E CB 0.049 29.769 29.700 0.033 0.000 0.750 353 E HN 0.233 nan 8.360 nan 0.000 0.452 354 E N -0.389 119.700 120.200 -0.185 0.000 2.372 354 E HA 0.173 4.524 4.350 0.002 0.000 0.201 354 E C 0.603 177.087 176.600 -0.193 0.000 0.938 354 E CA 0.590 56.863 56.400 -0.212 0.000 0.944 354 E CB 0.037 29.510 29.700 -0.378 0.000 0.937 354 E HN 0.187 nan 8.360 nan 0.000 0.495 355 G N 2.028 110.695 108.800 -0.222 0.000 2.380 355 G HA2 0.065 4.027 3.960 0.002 0.000 0.242 355 G HA3 0.065 4.027 3.960 0.002 0.000 0.242 355 G C 0.026 174.866 174.900 -0.100 0.000 1.298 355 G CA -0.165 44.853 45.100 -0.137 0.000 0.878 355 G HN -0.067 nan 8.290 nan 0.000 0.542 356 K N 0.602 120.991 120.400 -0.018 0.000 2.138 356 K HA 0.177 4.498 4.320 0.002 0.000 0.251 356 K C 0.035 176.658 176.600 0.039 0.000 1.015 356 K CA -0.581 55.719 56.287 0.022 0.000 0.917 356 K CB 0.887 33.416 32.500 0.047 0.000 1.021 356 K HN 0.411 nan 8.250 nan 0.000 0.485 357 F N 2.337 122.235 119.950 -0.086 0.000 2.593 357 F HA -0.094 4.434 4.527 0.002 0.000 0.393 357 F C 0.435 176.146 175.800 -0.148 0.000 1.037 357 F CA 0.597 58.526 58.000 -0.119 0.000 1.195 357 F CB -0.128 38.807 39.000 -0.108 0.000 1.034 357 F HN 0.572 nan 8.300 nan 0.000 0.552 358 R N 2.711 122.717 120.500 -0.823 0.000 3.525 358 R HA -0.258 4.083 4.340 0.002 0.000 0.276 358 R C -0.432 175.714 176.300 -0.257 0.000 1.116 358 R CA 1.026 56.513 56.100 -1.022 0.000 0.745 358 R CB -1.656 27.835 30.300 -1.347 0.000 1.185 358 R HN 0.794 nan 8.270 nan 0.000 0.454 359 E N 1.446 121.691 120.200 0.075 0.000 2.109 359 E HA 0.175 4.526 4.350 0.002 0.000 0.278 359 E C -0.125 176.765 176.600 0.483 0.000 0.954 359 E CA -0.818 55.728 56.400 0.243 0.000 0.779 359 E CB 0.707 30.505 29.700 0.162 0.000 1.093 359 E HN 0.037 nan 8.360 nan 0.000 0.401 360 R N 3.476 124.173 120.500 0.327 0.000 2.641 360 R HA 0.075 4.417 4.340 0.002 0.000 0.269 360 R C 1.249 177.466 176.300 -0.137 0.000 1.074 360 R CA -0.208 55.946 56.100 0.089 0.000 1.133 360 R CB 0.353 30.577 30.300 -0.127 0.000 1.029 360 R HN 0.721 nan 8.270 nan 0.000 0.488 361 I N 2.154 122.416 120.570 -0.514 0.000 2.194 361 I HA -0.226 3.946 4.170 0.002 0.000 0.246 361 I C 2.034 177.925 176.117 -0.378 0.000 1.093 361 I CA 2.188 63.137 61.300 -0.584 0.000 1.355 361 I CB -0.612 37.017 38.000 -0.618 0.000 1.046 361 I HN 0.865 nan 8.210 nan 0.000 0.413 362 G N -0.572 107.960 108.800 -0.447 0.000 2.440 362 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 362 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 362 G C 1.559 176.112 174.900 -0.577 0.000 1.154 362 G CA 0.973 45.773 45.100 -0.500 0.000 0.767 362 G HN 0.533 nan 8.290 nan 0.000 0.552 363 E N -0.422 119.522 120.200 -0.426 0.000 2.107 363 E HA -0.012 4.339 4.350 0.002 0.000 0.191 363 E C 2.348 178.943 176.600 -0.009 0.000 0.982 363 E CA 0.321 56.585 56.400 -0.226 0.000 0.809 363 E CB -0.126 29.535 29.700 -0.066 0.000 0.756 363 E HN 0.324 nan 8.360 nan 0.000 0.459 364 L N 1.289 122.492 121.223 -0.033 0.000 2.042 364 L HA -0.173 4.169 4.340 0.002 0.000 0.210 364 L C 1.986 178.930 176.870 0.123 0.000 1.076 364 L CA 1.610 56.448 54.840 -0.003 0.000 0.749 364 L CB -0.253 41.728 42.059 -0.130 0.000 0.893 364 L HN 0.109 nan 8.230 nan 0.000 0.432 365 I N -2.155 118.504 120.570 0.149 0.000 2.226 365 I HA -0.290 3.881 4.170 0.002 0.000 0.245 365 I C 2.112 178.458 176.117 0.382 0.000 1.100 365 I CA 0.990 62.477 61.300 0.312 0.000 1.374 365 I CB -0.568 37.527 38.000 0.158 0.000 1.057 365 I HN 0.371 nan 8.210 nan 0.000 0.413 366 W N 1.291 122.675 121.300 0.140 0.000 2.363 366 W HA -0.147 4.515 4.660 0.002 0.000 0.296 366 W C 2.820 179.372 176.519 0.056 0.000 1.212 366 W CA 1.014 58.392 57.345 0.054 0.000 1.260 366 W CB -0.925 28.550 29.460 0.025 0.000 1.131 366 W HN 0.156 nan 8.180 nan 0.000 0.530 367 R N 0.512 121.194 120.500 0.305 0.000 2.073 367 R HA -0.097 4.245 4.340 0.002 0.000 0.229 367 R C 2.073 178.464 176.300 0.153 0.000 1.120 367 R CA 1.298 57.512 56.100 0.191 0.000 0.967 367 R CB -0.130 30.256 30.300 0.144 0.000 0.862 367 R HN -0.185 nan 8.270 nan 0.000 0.436 368 K N -0.468 120.056 120.400 0.206 0.000 2.284 368 K HA 0.195 4.517 4.320 0.002 0.000 0.198 368 K C 0.465 177.172 176.600 0.178 0.000 1.048 368 K CA 0.905 57.327 56.287 0.224 0.000 0.987 368 K CB 0.719 33.480 32.500 0.436 0.000 0.800 368 K HN 0.417 nan 8.250 nan 0.000 0.486 369 G N 1.122 110.048 108.800 0.210 0.000 2.629 369 G HA2 -0.189 3.772 3.960 0.002 0.000 0.686 369 G HA3 -0.189 3.772 3.960 0.002 0.000 0.686 369 G C 0.433 175.459 174.900 0.211 0.000 1.232 369 G CA -0.401 44.789 45.100 0.150 0.000 0.803 369 G HN -0.123 nan 8.290 nan 0.000 0.638 370 M N 0.368 120.082 119.600 0.190 0.000 2.229 370 M HA -0.007 4.474 4.480 0.002 0.000 0.264 370 M C 2.549 178.948 176.300 0.165 0.000 1.063 370 M CA 1.499 56.951 55.300 0.253 0.000 1.114 370 M CB -0.897 31.841 32.600 0.231 0.000 1.387 370 M HN 0.741 nan 8.290 nan 0.000 0.420 371 R N 0.601 121.144 120.500 0.072 0.000 2.083 371 R HA -0.218 4.123 4.340 0.002 0.000 0.237 371 R C 2.030 178.306 176.300 -0.040 0.000 1.137 371 R CA 2.130 58.233 56.100 0.004 0.000 0.951 371 R CB -0.230 30.056 30.300 -0.023 0.000 0.851 371 R HN 0.459 nan 8.270 nan 0.000 0.434 372 E N -0.631 119.557 120.200 -0.020 0.000 2.072 372 E HA -0.214 4.137 4.350 0.002 0.000 0.191 372 E C 1.827 178.234 176.600 -0.322 0.000 0.985 372 E CA 1.243 57.584 56.400 -0.099 0.000 0.801 372 E CB -0.274 29.464 29.700 0.062 0.000 0.750 372 E HN 0.351 nan 8.360 nan 0.000 0.452 373 F N 1.382 121.105 119.950 -0.379 0.000 2.095 373 F HA -0.192 4.336 4.527 0.002 0.000 0.298 373 F C 1.818 177.384 175.800 -0.389 0.000 1.104 373 F CA 1.558 59.219 58.000 -0.564 0.000 1.232 373 F CB -0.327 38.564 39.000 -0.182 0.000 0.987 373 F HN 0.010 nan 8.300 nan 0.000 0.475 374 L N 0.287 121.282 121.223 -0.380 0.000 2.083 374 L HA -0.224 4.117 4.340 0.002 0.000 0.209 374 L C 2.586 179.232 176.870 -0.374 0.000 1.083 374 L CA 1.796 56.388 54.840 -0.412 0.000 0.752 374 L CB -0.826 41.144 42.059 -0.148 0.000 0.899 374 L HN 0.176 nan 8.230 nan 0.000 0.433 375 K N 0.346 120.561 120.400 -0.309 0.000 2.057 375 K HA -0.149 4.172 4.320 0.002 0.000 0.207 375 K C 2.057 178.461 176.600 -0.326 0.000 1.049 375 K CA 1.280 57.412 56.287 -0.259 0.000 0.931 375 K CB -0.014 32.368 32.500 -0.195 0.000 0.714 375 K HN 0.041 nan 8.250 nan 0.000 0.440 376 V N 2.541 122.163 119.914 -0.487 0.000 2.282 376 V HA -0.271 3.850 4.120 0.002 0.000 0.249 376 V C 2.168 178.010 176.094 -0.421 0.000 1.057 376 V CA 2.224 64.213 62.300 -0.517 0.000 1.032 376 V CB -0.553 30.752 31.823 -0.863 0.000 0.645 376 V HN 0.548 nan 8.190 nan 0.000 0.447 377 I N -1.670 118.587 120.570 -0.522 0.000 3.793 377 I HA 0.449 4.620 4.170 0.002 0.000 0.315 377 I C 1.323 177.271 176.117 -0.282 0.000 1.275 377 I CA 0.694 61.747 61.300 -0.411 0.000 1.214 377 I CB -0.499 37.189 38.000 -0.520 0.000 1.018 377 I HN 0.355 nan 8.210 nan 0.000 0.439 378 G N 2.207 110.855 108.800 -0.254 0.000 2.221 378 G HA2 -0.222 3.739 3.960 0.002 0.000 0.265 378 G HA3 -0.222 3.739 3.960 0.002 0.000 0.265 378 G C -0.047 174.766 174.900 -0.145 0.000 1.041 378 G CA -0.084 44.913 45.100 -0.171 0.000 0.807 378 G HN 0.444 nan 8.290 nan 0.000 0.502 379 R N -0.325 120.072 120.500 -0.171 0.000 2.854 379 R HA 0.604 4.945 4.340 0.002 0.000 0.271 379 R C -0.043 176.197 176.300 -0.099 0.000 0.996 379 R CA -0.854 55.172 56.100 -0.124 0.000 0.961 379 R CB 1.103 31.323 30.300 -0.134 0.000 1.182 379 R HN 0.314 nan 8.270 nan 0.000 0.479 380 E N 0.654 120.818 120.200 -0.060 0.000 2.248 380 E HA 0.421 4.772 4.350 0.002 0.000 0.272 380 E C -0.358 176.228 176.600 -0.022 0.000 1.008 380 E CA -0.754 55.622 56.400 -0.041 0.000 0.856 380 E CB 1.666 31.349 29.700 -0.027 0.000 1.120 380 E HN 0.619 nan 8.360 nan 0.000 0.397 381 A N 2.044 124.857 122.820 -0.011 0.000 2.531 381 A HA 0.066 4.387 4.320 0.002 0.000 0.236 381 A C 0.090 177.680 177.584 0.010 0.000 1.062 381 A CA 0.332 52.375 52.037 0.010 0.000 0.760 381 A CB 0.221 19.226 19.000 0.008 0.000 0.995 381 A HN 0.525 nan 8.150 nan 0.000 0.501 382 D N 1.588 122.001 120.400 0.022 0.000 2.879 382 D HA 0.185 4.827 4.640 0.002 0.000 0.236 382 D C 0.768 177.079 176.300 0.019 0.000 1.171 382 D CA -0.479 53.531 54.000 0.016 0.000 0.868 382 D CB 2.164 42.975 40.800 0.018 0.000 1.598 382 D HN 0.249 nan 8.370 nan 0.000 0.497 383 V N 4.946 124.865 119.914 0.008 0.000 2.546 383 V HA -0.232 3.889 4.120 0.002 0.000 0.254 383 V C 2.085 178.185 176.094 0.010 0.000 1.076 383 V CA 1.928 64.230 62.300 0.004 0.000 1.087 383 V CB -0.287 31.534 31.823 -0.004 0.000 0.674 383 V HN 0.515 nan 8.190 nan 0.000 0.470 384 R N -0.790 119.717 120.500 0.012 0.000 2.237 384 R HA -0.025 4.316 4.340 0.002 0.000 0.219 384 R C 2.097 178.422 176.300 0.041 0.000 1.080 384 R CA 1.460 57.569 56.100 0.015 0.000 0.995 384 R CB -0.340 29.964 30.300 0.007 0.000 0.875 384 R HN 0.501 nan 8.270 nan 0.000 0.462 385 M N 0.357 119.993 119.600 0.060 0.000 2.476 385 M HA -0.026 4.455 4.480 0.002 0.000 0.262 385 M C 0.413 176.768 176.300 0.092 0.000 1.079 385 M CA 0.631 56.000 55.300 0.114 0.000 1.104 385 M CB 0.318 33.002 32.600 0.140 0.000 1.409 385 M HN -0.024 nan 8.290 nan 0.000 0.467 386 V N -3.831 116.105 119.914 0.037 0.000 2.864 386 V HA 0.379 4.501 4.120 0.002 0.000 0.314 386 V C 0.510 176.600 176.094 -0.005 0.000 1.073 386 V CA -1.082 61.218 62.300 0.000 0.000 0.956 386 V CB 2.062 33.871 31.823 -0.022 0.000 1.023 386 V HN 0.026 nan 8.190 nan 0.000 0.435 387 K N 1.252 121.640 120.400 -0.021 0.000 2.228 387 K HA 0.510 4.831 4.320 0.002 0.000 0.202 387 K C 0.548 177.132 176.600 -0.027 0.000 1.051 387 K CA 1.304 57.578 56.287 -0.021 0.000 0.960 387 K CB 0.476 32.960 32.500 -0.027 0.000 0.743 387 K HN 1.056 nan 8.250 nan 0.000 0.458 388 A N 1.325 124.124 122.820 -0.036 0.000 2.589 388 A HA 0.463 4.785 4.320 0.002 0.000 0.296 388 A C -2.818 174.742 177.584 -0.040 0.000 1.062 388 A CA -1.353 50.663 52.037 -0.036 0.000 0.686 388 A CB 0.881 19.858 19.000 -0.039 0.000 1.282 388 A HN -0.117 nan 8.150 nan 0.000 0.404 389 P HA 0.278 nan 4.420 nan 0.000 0.269 389 P C -0.186 177.086 177.300 -0.047 0.000 1.217 389 P CA -0.295 62.782 63.100 -0.039 0.000 0.783 389 P CB 0.340 32.019 31.700 -0.034 0.000 0.898 390 R N 1.564 122.034 120.500 -0.050 0.000 2.758 390 R HA 0.016 4.357 4.340 0.002 0.000 0.263 390 R C 0.410 176.677 176.300 -0.055 0.000 1.010 390 R CA -0.012 56.057 56.100 -0.053 0.000 1.114 390 R CB -0.330 29.942 30.300 -0.047 0.000 0.985 390 R HN 0.415 nan 8.270 nan 0.000 0.439 391 N N 0.723 119.393 118.700 -0.050 0.000 2.276 391 N HA -0.038 4.703 4.740 0.002 0.000 0.212 391 N C -1.317 174.158 175.510 -0.059 0.000 1.127 391 N CA -0.468 52.552 53.050 -0.050 0.000 0.834 391 N CB -0.264 38.199 38.487 -0.040 0.000 1.014 391 N HN 0.811 nan 8.380 nan 0.000 0.491 392 N N -1.995 116.655 118.700 -0.083 0.000 2.591 392 N HA 0.418 5.159 4.740 0.002 0.000 0.263 392 N C -2.847 172.483 175.510 -0.300 0.000 1.308 392 N CA -1.350 51.601 53.050 -0.166 0.000 0.837 392 N CB 1.681 40.181 38.487 0.023 0.000 1.548 392 N HN -0.262 nan 8.380 nan 0.000 0.493 393 P HA 0.181 nan 4.420 nan 0.000 0.257 393 P C -0.741 176.262 177.300 -0.496 0.000 1.281 393 P CA 0.178 62.962 63.100 -0.526 0.000 0.826 393 P CB -0.245 31.121 31.700 -0.558 0.000 1.237 394 F N 0.757 120.671 119.950 -0.060 0.000 2.666 394 F HA 0.285 4.813 4.527 0.002 0.000 0.362 394 F C 1.134 176.820 175.800 -0.190 0.000 1.190 394 F CA -0.494 57.435 58.000 -0.118 0.000 1.328 394 F CB -0.648 38.277 39.000 -0.125 0.000 1.682 394 F HN -0.257 nan 8.300 nan 0.000 0.623 395 M N 0.822 120.395 119.600 -0.045 0.000 2.216 395 M HA 0.292 4.773 4.480 0.002 0.000 0.356 395 M C -0.419 175.758 176.300 -0.206 0.000 1.205 395 M CA -0.309 54.907 55.300 -0.141 0.000 1.122 395 M CB 0.768 33.212 32.600 -0.260 0.000 1.571 395 M HN 0.106 nan 8.290 nan 0.000 0.464 396 F N 2.180 122.058 119.950 -0.120 0.000 2.429 396 F HA 0.378 4.906 4.527 0.002 0.000 0.348 396 F C -0.328 175.313 175.800 -0.266 0.000 1.109 396 F CA 0.278 58.241 58.000 -0.060 0.000 1.232 396 F CB 0.447 39.425 39.000 -0.037 0.000 1.157 396 F HN 0.314 nan 8.300 nan 0.000 0.564 397 F N 1.181 121.231 119.950 0.167 0.000 2.532 397 F HA 0.359 4.887 4.527 0.002 0.000 0.321 397 F C 0.072 175.904 175.800 0.054 0.000 1.089 397 F CA -1.164 56.888 58.000 0.088 0.000 0.926 397 F CB 1.201 40.229 39.000 0.047 0.000 1.168 397 F HN 0.298 nan 8.300 nan 0.000 0.459 398 E N 2.312 122.615 120.200 0.172 0.000 2.392 398 E HA 0.078 4.429 4.350 0.002 0.000 0.264 398 E C 0.843 177.448 176.600 0.009 0.000 1.024 398 E CA -0.017 56.414 56.400 0.051 0.000 0.903 398 E CB 0.680 30.395 29.700 0.026 0.000 0.963 398 E HN 0.593 nan 8.360 nan 0.000 0.432 399 K N 1.520 121.808 120.400 -0.186 0.000 2.077 399 K HA -0.254 4.067 4.320 0.002 0.000 0.213 399 K C 1.167 177.729 176.600 -0.063 0.000 1.051 399 K CA 2.258 58.278 56.287 -0.445 0.000 0.929 399 K CB -0.087 31.793 32.500 -1.034 0.000 0.715 399 K HN 0.521 nan 8.250 nan 0.000 0.451 400 D N 0.080 120.485 120.400 0.008 0.000 2.348 400 D HA -0.124 4.517 4.640 0.002 0.000 0.216 400 D C 1.038 177.411 176.300 0.122 0.000 0.970 400 D CA 0.845 54.915 54.000 0.116 0.000 0.889 400 D CB -0.088 40.761 40.800 0.081 0.000 0.912 400 D HN 0.322 nan 8.370 nan 0.000 0.524 401 E N -0.128 120.143 120.200 0.119 0.000 2.371 401 E HA 0.094 4.445 4.350 0.002 0.000 0.194 401 E C 0.485 177.155 176.600 0.117 0.000 1.012 401 E CA -0.042 56.440 56.400 0.136 0.000 0.860 401 E CB 0.231 30.059 29.700 0.214 0.000 0.811 401 E HN 0.395 nan 8.360 nan 0.000 0.502 402 L N 1.606 122.912 121.223 0.139 0.000 2.436 402 L HA 0.137 4.478 4.340 0.002 0.000 0.265 402 L C 0.678 177.618 176.870 0.116 0.000 1.168 402 L CA -0.362 54.548 54.840 0.117 0.000 0.815 402 L CB 0.351 42.535 42.059 0.208 0.000 1.109 402 L HN -0.084 nan 8.230 nan 0.000 0.462 403 K N 2.787 123.224 120.400 0.062 0.000 2.339 403 K HA 0.254 4.575 4.320 0.002 0.000 0.286 403 K C -2.319 174.321 176.600 0.067 0.000 1.050 403 K CA -1.485 54.833 56.287 0.051 0.000 0.956 403 K CB 0.993 33.501 32.500 0.014 0.000 0.990 403 K HN 0.221 nan 8.250 nan 0.000 0.475 404 P HA -0.031 nan 4.420 nan 0.000 0.264 404 P C -0.981 176.326 177.300 0.012 0.000 1.183 404 P CA 0.274 63.388 63.100 0.023 0.000 0.763 404 P CB 0.668 32.372 31.700 0.005 0.000 0.807 405 S N 0.772 116.472 115.700 0.001 0.000 2.615 405 S HA 0.624 5.096 4.470 0.002 0.000 0.269 405 S C 0.787 175.395 174.600 0.014 0.000 1.161 405 S CA -0.216 57.997 58.200 0.022 0.000 0.817 405 S CB 1.074 64.310 63.200 0.059 0.000 1.131 405 S HN 0.275 nan 8.310 nan 0.000 0.467 406 A N 0.475 123.313 122.820 0.029 0.000 1.940 406 A HA 0.007 4.328 4.320 0.002 0.000 0.219 406 A C 1.768 179.369 177.584 0.028 0.000 1.176 406 A CA 1.802 53.846 52.037 0.012 0.000 0.631 406 A CB -1.375 17.638 19.000 0.021 0.000 0.814 406 A HN 1.001 nan 8.150 nan 0.000 0.446 407 Y N 1.450 121.733 120.300 -0.028 0.000 2.145 407 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 407 Y C 3.043 178.929 175.900 -0.024 0.000 1.145 407 Y CA 2.612 60.705 58.100 -0.011 0.000 1.148 407 Y CB -0.369 38.099 38.460 0.013 0.000 0.981 407 Y HN 0.490 nan 8.280 nan 0.000 0.507 408 T N -2.353 112.292 114.554 0.151 0.000 2.788 408 T HA -0.163 4.189 4.350 0.002 0.000 0.268 408 T C 1.646 176.157 174.700 -0.315 0.000 1.044 408 T CA 1.446 63.514 62.100 -0.054 0.000 1.139 408 T CB -0.324 68.480 68.868 -0.105 0.000 0.867 408 T HN 0.282 nan 8.240 nan 0.000 0.454 409 E N 1.054 121.119 120.200 -0.225 0.000 2.153 409 E HA -0.104 4.248 4.350 0.002 0.000 0.194 409 E C 2.185 178.662 176.600 -0.205 0.000 0.988 409 E CA 1.325 57.584 56.400 -0.236 0.000 0.811 409 E CB -0.283 29.326 29.700 -0.152 0.000 0.746 409 E HN 0.682 nan 8.360 nan 0.000 0.466 410 E N 0.936 121.020 120.200 -0.194 0.000 2.072 410 E HA -0.092 4.260 4.350 0.002 0.000 0.191 410 E C 2.196 178.683 176.600 -0.188 0.000 0.985 410 E CA 0.653 56.929 56.400 -0.208 0.000 0.801 410 E CB -0.275 29.246 29.700 -0.298 0.000 0.750 410 E HN 0.162 nan 8.360 nan 0.000 0.452 411 L N 0.373 121.489 121.223 -0.178 0.000 2.012 411 L HA -0.231 4.110 4.340 0.002 0.000 0.210 411 L C 2.537 179.407 176.870 -0.000 0.000 1.073 411 L CA 1.783 56.616 54.840 -0.012 0.000 0.748 411 L CB -0.453 41.741 42.059 0.225 0.000 0.891 411 L HN 0.108 nan 8.230 nan 0.000 0.431 412 K N -0.195 120.097 120.400 -0.179 0.000 2.057 412 K HA -0.214 4.107 4.320 0.002 0.000 0.207 412 K C 2.219 178.763 176.600 -0.092 0.000 1.049 412 K CA 1.053 57.217 56.287 -0.206 0.000 0.931 412 K CB -0.185 32.041 32.500 -0.457 0.000 0.714 412 K HN 0.118 nan 8.250 nan 0.000 0.440 413 K N 1.652 121.988 120.400 -0.108 0.000 2.103 413 K HA -0.155 4.166 4.320 0.002 0.000 0.207 413 K C 1.607 178.185 176.600 -0.037 0.000 1.048 413 K CA 1.469 57.713 56.287 -0.072 0.000 0.930 413 K CB 0.057 32.507 32.500 -0.084 0.000 0.716 413 K HN 0.087 nan 8.250 nan 0.000 0.444 414 R N -0.974 119.510 120.500 -0.027 0.000 2.317 414 R HA 0.060 4.401 4.340 0.002 0.000 0.208 414 R C 0.712 177.030 176.300 0.030 0.000 0.914 414 R CA 0.517 56.615 56.100 -0.003 0.000 1.060 414 R CB 0.240 30.534 30.300 -0.011 0.000 1.015 414 R HN 0.426 nan 8.270 nan 0.000 0.498 415 G N 1.645 110.475 108.800 0.049 0.000 2.221 415 G HA2 -0.284 3.677 3.960 0.002 0.000 0.265 415 G HA3 -0.284 3.677 3.960 0.002 0.000 0.265 415 G C 0.215 175.187 174.900 0.121 0.000 1.041 415 G CA 0.180 45.332 45.100 0.086 0.000 0.807 415 G HN 0.271 nan 8.290 nan 0.000 0.502 416 M N -0.281 119.411 119.600 0.153 0.000 3.170 416 M HA 0.431 4.913 4.480 0.002 0.000 0.263 416 M C 0.130 176.617 176.300 0.311 0.000 1.153 416 M CA -0.323 55.084 55.300 0.179 0.000 0.949 416 M CB 0.363 33.045 32.600 0.136 0.000 1.291 416 M HN 0.414 nan 8.290 nan 0.000 0.550 417 W N 0.000 121.328 121.300 0.047 0.000 2.388 417 W HA 0.000 4.661 4.660 0.002 0.000 0.303 417 W CA 0.000 57.379 57.345 0.056 0.000 1.226 417 W CB 0.000 29.487 29.460 0.045 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535