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 1ybm_1_A DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKXXXXXX XXXXPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF 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 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 A N 1.324 124.151 122.820 0.012 0.000 1.908 2 A HA -0.066 4.254 4.320 0.000 0.000 0.218 2 A C 1.574 179.159 177.584 0.001 0.000 1.181 2 A CA 2.032 54.075 52.037 0.010 0.000 0.627 2 A CB -1.317 17.686 19.000 0.004 0.000 0.818 2 A HN 0.857 nan 8.150 nan 0.000 0.445 3 N N -2.082 116.613 118.700 -0.009 0.000 2.325 3 N HA 0.229 4.969 4.740 0.000 0.000 0.182 3 N C -0.384 175.102 175.510 -0.041 0.000 1.088 3 N CA -0.008 53.025 53.050 -0.028 0.000 0.879 3 N CB 0.516 38.984 38.487 -0.031 0.000 0.983 3 N HN 0.328 nan 8.380 nan 0.000 0.471 4 L N 1.573 122.784 121.223 -0.019 0.000 2.470 4 L HA 0.485 4.825 4.340 0.000 0.000 0.253 4 L C -2.845 174.042 176.870 0.028 0.000 1.163 4 L CA -2.152 52.677 54.840 -0.018 0.000 0.932 4 L CB 0.932 42.979 42.059 -0.019 0.000 1.213 4 L HN -0.229 nan 8.230 nan 0.000 0.485 5 P HA 0.161 nan 4.420 nan 0.000 0.267 5 P C -0.642 176.735 177.300 0.128 0.000 1.205 5 P CA 0.142 63.311 63.100 0.115 0.000 0.765 5 P CB 0.470 32.282 31.700 0.187 0.000 0.828 6 T N 3.256 117.854 114.554 0.073 0.000 2.737 6 T HA 0.248 4.599 4.350 0.000 0.000 0.296 6 T C 0.131 174.841 174.700 0.017 0.000 0.922 6 T CA -0.156 61.973 62.100 0.048 0.000 1.079 6 T CB -0.003 68.877 68.868 0.019 0.000 0.892 6 T HN 0.032 nan 8.240 nan 0.000 0.514 7 V N 5.561 125.471 119.914 -0.006 0.000 2.357 7 V HA 0.345 4.465 4.120 0.000 0.000 0.284 7 V C -0.063 175.969 176.094 -0.103 0.000 1.018 7 V CA -0.979 61.270 62.300 -0.084 0.000 0.841 7 V CB 1.279 32.979 31.823 -0.205 0.000 0.991 7 V HN 0.655 nan 8.190 nan 0.000 0.437 8 L N 6.647 127.783 121.223 -0.144 0.000 2.281 8 L HA 0.557 4.897 4.340 0.000 0.000 0.285 8 L C -0.187 176.591 176.870 -0.153 0.000 1.074 8 L CA 0.319 55.043 54.840 -0.193 0.000 0.817 8 L CB 1.483 43.310 42.059 -0.387 0.000 1.168 8 L HN 0.503 nan 8.230 nan 0.000 0.434 9 V N 6.080 125.940 119.914 -0.089 0.000 2.370 9 V HA 0.614 4.734 4.120 0.000 0.000 0.283 9 V C 0.171 176.223 176.094 -0.071 0.000 1.023 9 V CA 0.145 62.407 62.300 -0.062 0.000 0.857 9 V CB 1.566 33.387 31.823 -0.004 0.000 0.985 9 V HN 1.029 nan 8.190 nan 0.000 0.443 10 T N 2.750 117.265 114.554 -0.065 0.000 2.934 10 T HA 0.629 4.979 4.350 0.000 0.000 0.283 10 T C 0.927 175.613 174.700 -0.024 0.000 1.005 10 T CA 0.128 62.199 62.100 -0.048 0.000 1.041 10 T CB 1.334 70.190 68.868 -0.019 0.000 1.042 10 T HN 2.242 nan 8.240 nan 0.000 0.505 11 G N 0.375 109.162 108.800 -0.021 0.000 2.249 11 G HA2 -0.091 3.869 3.960 0.000 0.000 0.273 11 G HA3 -0.091 3.869 3.960 0.000 0.000 0.273 11 G C 0.903 175.786 174.900 -0.028 0.000 1.036 11 G CA 0.128 45.218 45.100 -0.017 0.000 0.824 11 G HN 1.490 nan 8.290 nan 0.000 0.504 12 A N -0.068 122.718 122.820 -0.058 0.000 2.119 12 A HA 0.315 4.636 4.320 0.000 0.000 0.217 12 A C 2.464 179.986 177.584 -0.103 0.000 1.153 12 A CA 2.209 54.194 52.037 -0.087 0.000 0.692 12 A CB -0.297 18.593 19.000 -0.184 0.000 0.799 12 A HN 1.748 nan 8.150 nan 0.000 0.458 13 S N -0.764 114.886 115.700 -0.084 0.000 2.575 13 S HA 0.344 4.814 4.470 0.000 0.000 0.215 13 S C 1.104 175.690 174.600 -0.024 0.000 0.966 13 S CA 0.270 58.433 58.200 -0.062 0.000 0.911 13 S CB -0.497 62.667 63.200 -0.060 0.000 0.780 13 S HN 0.605 nan 8.310 nan 0.000 0.514 14 G N 1.109 109.900 108.800 -0.014 0.000 2.684 14 G HA2 0.328 4.288 3.960 0.000 0.000 0.255 14 G HA3 0.328 4.288 3.960 0.000 0.000 0.255 14 G C 0.565 175.471 174.900 0.009 0.000 1.219 14 G CA -0.734 44.367 45.100 0.001 0.000 0.901 14 G HN 0.357 nan 8.290 nan 0.000 0.548 15 R N -1.056 119.452 120.500 0.014 0.000 2.057 15 R HA -0.043 4.297 4.340 0.000 0.000 0.229 15 R C 2.928 179.242 176.300 0.023 0.000 1.136 15 R CA 1.918 58.029 56.100 0.018 0.000 0.952 15 R CB -0.514 29.795 30.300 0.016 0.000 0.848 15 R HN 0.552 nan 8.270 nan 0.000 0.430 16 T N -0.266 114.301 114.554 0.021 0.000 2.770 16 T HA -0.056 4.294 4.350 0.000 0.000 0.263 16 T C 1.944 176.660 174.700 0.026 0.000 1.039 16 T CA 1.230 63.345 62.100 0.024 0.000 1.142 16 T CB -0.570 68.310 68.868 0.021 0.000 0.868 16 T HN 0.493 nan 8.240 nan 0.000 0.435 17 G N 2.083 110.896 108.800 0.021 0.000 2.505 17 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 17 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 17 G C 1.530 176.462 174.900 0.053 0.000 1.145 17 G CA 1.294 46.408 45.100 0.023 0.000 0.761 17 G HN 0.705 nan 8.290 nan 0.000 0.571 18 Q N -0.043 119.790 119.800 0.054 0.000 2.172 18 Q HA 0.050 4.390 4.340 0.000 0.000 0.200 18 Q C 2.452 178.527 176.000 0.125 0.000 0.964 18 Q CA 1.071 56.936 55.803 0.102 0.000 0.855 18 Q CB -0.410 28.367 28.738 0.065 0.000 0.918 18 Q HN 0.528 nan 8.270 nan 0.000 0.444 19 I N 1.068 121.682 120.570 0.073 0.000 2.179 19 I HA -0.233 3.937 4.170 0.000 0.000 0.242 19 I C 2.325 178.465 176.117 0.038 0.000 1.088 19 I CA 0.832 62.163 61.300 0.052 0.000 1.357 19 I CB -0.398 37.625 38.000 0.037 0.000 1.051 19 I HN 0.043 nan 8.210 nan 0.000 0.409 20 V N 0.603 120.538 119.914 0.035 0.000 2.282 20 V HA -0.350 3.770 4.120 0.000 0.000 0.249 20 V C 2.399 178.503 176.094 0.017 0.000 1.057 20 V CA 2.302 64.604 62.300 0.003 0.000 1.032 20 V CB -0.932 30.883 31.823 -0.012 0.000 0.645 20 V HN 0.420 nan 8.190 nan 0.000 0.447 21 Y N 1.047 121.319 120.300 -0.046 0.000 2.128 21 Y HA -0.244 4.307 4.550 0.000 0.000 0.284 21 Y C 2.569 178.457 175.900 -0.020 0.000 1.154 21 Y CA 1.942 60.019 58.100 -0.038 0.000 1.149 21 Y CB -0.256 38.190 38.460 -0.024 0.000 0.976 21 Y HN 0.117 nan 8.280 nan 0.000 0.505 22 K N 0.147 120.495 120.400 -0.085 0.000 2.057 22 K HA -0.162 4.158 4.320 0.000 0.000 0.206 22 K C 2.078 178.602 176.600 -0.126 0.000 1.050 22 K CA 1.645 57.841 56.287 -0.153 0.000 0.935 22 K CB -0.162 32.330 32.500 -0.013 0.000 0.715 22 K HN 0.340 nan 8.250 nan 0.000 0.439 23 K N 0.822 121.181 120.400 -0.067 0.000 2.147 23 K HA -0.086 4.234 4.320 0.000 0.000 0.205 23 K C 2.086 178.670 176.600 -0.028 0.000 1.049 23 K CA 0.933 57.199 56.287 -0.034 0.000 0.936 23 K CB -0.078 32.411 32.500 -0.018 0.000 0.722 23 K HN 0.099 nan 8.250 nan 0.000 0.446 24 L N 0.785 121.946 121.223 -0.104 0.000 2.156 24 L HA -0.154 4.186 4.340 0.000 0.000 0.208 24 L C 2.302 179.147 176.870 -0.042 0.000 1.095 24 L CA 0.987 55.777 54.840 -0.084 0.000 0.770 24 L CB -0.220 41.714 42.059 -0.208 0.000 0.914 24 L HN 0.088 nan 8.230 nan 0.000 0.439 25 K N 0.134 120.424 120.400 -0.183 0.000 2.044 25 K HA -0.101 4.219 4.320 0.000 0.000 0.204 25 K C 1.928 178.481 176.600 -0.078 0.000 1.049 25 K CA 0.936 57.117 56.287 -0.176 0.000 0.945 25 K CB -0.103 32.195 32.500 -0.337 0.000 0.724 25 K HN 0.261 nan 8.250 nan 0.000 0.440 26 E N 0.208 120.370 120.200 -0.064 0.000 2.048 26 E HA -0.154 4.196 4.350 0.000 0.000 0.202 26 E C 1.264 177.866 176.600 0.003 0.000 1.021 26 E CA 1.445 57.831 56.400 -0.022 0.000 0.825 26 E CB -0.222 29.472 29.700 -0.010 0.000 0.756 26 E HN 0.343 nan 8.360 nan 0.000 0.454 27 G N 0.252 109.074 108.800 0.037 0.000 3.709 27 G HA2 0.028 3.988 3.960 0.000 0.000 0.272 27 G HA3 0.028 3.988 3.960 0.000 0.000 0.272 27 G C 0.358 175.309 174.900 0.085 0.000 1.259 27 G CA 0.161 45.296 45.100 0.058 0.000 1.512 27 G HN 0.169 nan 8.290 nan 0.000 0.625 28 S N 0.074 115.798 115.700 0.039 0.000 2.859 28 S HA 0.005 4.475 4.470 0.000 0.000 0.245 28 S C 1.341 175.938 174.600 -0.006 0.000 1.008 28 S CA 0.410 58.634 58.200 0.041 0.000 1.089 28 S CB -0.051 63.154 63.200 0.008 0.000 0.798 28 S HN 0.507 nan 8.310 nan 0.000 0.477 29 D N 1.767 122.139 120.400 -0.046 0.000 2.290 29 D HA -0.026 4.614 4.640 0.000 0.000 0.224 29 D C 1.525 177.719 176.300 -0.176 0.000 0.967 29 D CA 0.592 54.539 54.000 -0.088 0.000 0.893 29 D CB -0.498 40.254 40.800 -0.080 0.000 1.037 29 D HN 0.403 nan 8.370 nan 0.000 0.477 30 K N -0.785 119.412 120.400 -0.338 0.000 2.366 30 K HA 0.129 4.450 4.320 0.000 0.000 0.198 30 K C -0.181 175.935 176.600 -0.806 0.000 1.044 30 K CA 0.400 56.302 56.287 -0.642 0.000 0.973 30 K CB 0.255 32.181 32.500 -0.957 0.000 0.767 30 K HN 0.145 nan 8.250 nan 0.000 0.475 31 F N -0.509 119.418 119.950 -0.038 0.000 2.588 31 F HA 0.289 4.816 4.527 0.000 0.000 0.314 31 F C -0.248 175.531 175.800 -0.035 0.000 1.069 31 F CA -1.437 56.541 58.000 -0.037 0.000 0.931 31 F CB 1.116 40.090 39.000 -0.044 0.000 1.260 31 F HN -0.459 nan 8.300 nan 0.000 0.465 32 V N 2.349 122.372 119.914 0.183 0.000 2.383 32 V HA 0.654 4.775 4.120 0.000 0.000 0.275 32 V C 0.283 176.428 176.094 0.085 0.000 1.036 32 V CA -0.915 61.446 62.300 0.102 0.000 0.889 32 V CB 0.755 32.618 31.823 0.067 0.000 0.985 32 V HN 0.911 nan 8.190 nan 0.000 0.459 33 A N 5.332 128.180 122.820 0.047 0.000 2.388 33 A HA 0.645 4.965 4.320 0.000 0.000 0.257 33 A C 0.037 177.677 177.584 0.093 0.000 1.095 33 A CA -0.175 51.870 52.037 0.015 0.000 0.791 33 A CB 0.408 19.340 19.000 -0.113 0.000 1.029 33 A HN 0.818 nan 8.150 nan 0.000 0.489 34 K N 1.088 121.556 120.400 0.115 0.000 2.525 34 K HA 0.543 4.863 4.320 0.000 0.000 0.254 34 K C -0.466 176.215 176.600 0.134 0.000 0.934 34 K CA -0.288 56.081 56.287 0.138 0.000 0.802 34 K CB 2.078 34.577 32.500 -0.001 0.000 1.295 34 K HN 0.955 nan 8.250 nan 0.000 0.433 35 G N 2.400 111.282 108.800 0.137 0.000 2.448 35 G HA2 0.588 4.548 3.960 0.000 0.000 0.324 35 G HA3 0.588 4.548 3.960 0.000 0.000 0.324 35 G C -1.876 173.009 174.900 -0.025 0.000 1.203 35 G CA -0.603 44.485 45.100 -0.019 0.000 0.954 35 G HN 0.434 nan 8.290 nan 0.000 0.480 36 L N 2.760 123.941 121.223 -0.071 0.000 2.333 36 L HA 0.801 5.142 4.340 0.000 0.000 0.280 36 L C -0.088 176.756 176.870 -0.044 0.000 1.004 36 L CA -0.760 54.058 54.840 -0.036 0.000 0.820 36 L CB 1.861 43.876 42.059 -0.073 0.000 1.247 36 L HN 0.616 nan 8.230 nan 0.000 0.416 37 V N 2.498 122.397 119.914 -0.025 0.000 3.074 37 V HA 0.638 4.758 4.120 0.000 0.000 0.314 37 V C 0.741 176.830 176.094 -0.009 0.000 1.117 37 V CA -0.714 61.565 62.300 -0.035 0.000 1.014 37 V CB 1.757 33.540 31.823 -0.066 0.000 1.057 37 V HN 0.912 nan 8.190 nan 0.000 0.438 38 R N 1.115 121.609 120.500 -0.010 0.000 2.161 38 R HA 0.235 4.575 4.340 0.000 0.000 0.213 38 R C 0.728 177.026 176.300 -0.003 0.000 1.055 38 R CA 1.102 57.201 56.100 -0.001 0.000 0.996 38 R CB 0.144 30.444 30.300 -0.000 0.000 0.901 38 R HN 1.061 nan 8.270 nan 0.000 0.456 39 S N -2.637 113.056 115.700 -0.012 0.000 2.651 39 S HA 0.584 5.055 4.470 0.000 0.000 0.279 39 S C 0.431 175.018 174.600 -0.023 0.000 1.148 39 S CA -0.523 57.669 58.200 -0.013 0.000 0.837 39 S CB 1.601 64.794 63.200 -0.011 0.000 1.138 39 S HN 0.060 nan 8.310 nan 0.000 0.478 40 A N 0.401 123.207 122.820 -0.022 0.000 1.930 40 A HA -0.042 4.278 4.320 0.000 0.000 0.217 40 A C 2.121 179.688 177.584 -0.029 0.000 1.175 40 A CA 1.642 53.662 52.037 -0.029 0.000 0.627 40 A CB -1.094 17.891 19.000 -0.026 0.000 0.815 40 A HN 0.906 nan 8.150 nan 0.000 0.443 41 Q N -0.480 119.307 119.800 -0.022 0.000 2.096 41 Q HA -0.159 4.182 4.340 0.000 0.000 0.204 41 Q C 2.017 178.002 176.000 -0.026 0.000 0.982 41 Q CA 1.746 57.537 55.803 -0.020 0.000 0.850 41 Q CB -0.491 28.238 28.738 -0.014 0.000 0.901 41 Q HN 0.597 nan 8.270 nan 0.000 0.422 42 G N 0.953 109.735 108.800 -0.031 0.000 2.402 42 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 42 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 42 G C 1.372 176.234 174.900 -0.064 0.000 1.162 42 G CA 0.949 46.024 45.100 -0.042 0.000 0.777 42 G HN 0.387 nan 8.290 nan 0.000 0.539 43 K N 0.361 120.721 120.400 -0.066 0.000 2.097 43 K HA -0.091 4.229 4.320 0.000 0.000 0.206 43 K C 2.240 178.799 176.600 -0.069 0.000 1.049 43 K CA 1.514 57.750 56.287 -0.086 0.000 0.933 43 K CB -0.003 32.451 32.500 -0.076 0.000 0.717 43 K HN 0.157 nan 8.250 nan 0.000 0.442 44 E N 1.137 121.310 120.200 -0.045 0.000 2.076 44 E HA -0.167 4.183 4.350 0.000 0.000 0.190 44 E C 1.736 178.324 176.600 -0.021 0.000 0.979 44 E CA 0.861 57.243 56.400 -0.029 0.000 0.807 44 E CB -0.280 29.407 29.700 -0.022 0.000 0.761 44 E HN 0.384 nan 8.360 nan 0.000 0.454 45 K N 1.434 121.820 120.400 -0.023 0.000 2.189 45 K HA -0.171 4.149 4.320 0.000 0.000 0.207 45 K C 1.892 178.488 176.600 -0.007 0.000 1.046 45 K CA 1.692 57.971 56.287 -0.014 0.000 0.928 45 K CB -0.248 32.241 32.500 -0.018 0.000 0.720 45 K HN 0.323 nan 8.250 nan 0.000 0.458 46 I N -4.373 116.179 120.570 -0.029 0.000 3.904 46 I HA 0.342 4.512 4.170 0.000 0.000 0.333 46 I C 0.733 176.883 176.117 0.054 0.000 1.361 46 I CA 0.385 61.680 61.300 -0.008 0.000 1.116 46 I CB 0.710 38.630 38.000 -0.134 0.000 1.028 46 I HN 0.284 nan 8.210 nan 0.000 0.398 47 G N 1.055 109.875 108.800 0.034 0.000 2.284 47 G HA2 -0.182 3.778 3.960 0.000 0.000 0.201 47 G HA3 -0.182 3.778 3.960 0.000 0.000 0.201 47 G C 1.120 176.038 174.900 0.030 0.000 0.998 47 G CA -0.346 44.787 45.100 0.055 0.000 0.651 47 G HN 1.242 nan 8.290 nan 0.000 0.489 48 G N 0.005 108.804 108.800 -0.002 0.000 2.175 48 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 48 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 48 G C 0.296 175.187 174.900 -0.015 0.000 0.979 48 G CA 1.404 46.491 45.100 -0.022 0.000 0.663 48 G HN 0.929 nan 8.290 nan 0.000 0.533 49 E N -0.531 119.683 120.200 0.023 0.000 2.410 49 E HA 0.431 4.781 4.350 0.000 0.000 0.255 49 E C 1.768 178.373 176.600 0.008 0.000 1.194 49 E CA 0.047 56.471 56.400 0.040 0.000 0.955 49 E CB 0.356 30.121 29.700 0.109 0.000 0.988 49 E HN 0.420 nan 8.360 nan 0.000 0.461 50 A N 1.635 124.459 122.820 0.005 0.000 2.066 50 A HA -0.156 4.164 4.320 0.000 0.000 0.218 50 A C 1.273 178.835 177.584 -0.037 0.000 1.157 50 A CA 1.569 53.580 52.037 -0.045 0.000 0.670 50 A CB -0.353 18.633 19.000 -0.024 0.000 0.804 50 A HN 0.603 nan 8.150 nan 0.000 0.453 51 D N -0.814 119.634 120.400 0.080 0.000 2.349 51 D HA 0.126 4.766 4.640 0.000 0.000 0.224 51 D C 0.068 176.520 176.300 0.254 0.000 1.029 51 D CA 0.079 54.198 54.000 0.198 0.000 0.879 51 D CB -0.381 40.546 40.800 0.211 0.000 0.906 51 D HN 0.124 nan 8.370 nan 0.000 0.528 52 V N 1.051 121.020 119.914 0.091 0.000 2.394 52 V HA 0.342 4.462 4.120 0.000 0.000 0.282 52 V C -0.487 175.598 176.094 -0.016 0.000 1.031 52 V CA -0.726 61.596 62.300 0.035 0.000 0.881 52 V CB 0.606 32.358 31.823 -0.118 0.000 0.982 52 V HN -0.081 nan 8.190 nan 0.000 0.451 53 F N 4.297 124.201 119.950 -0.076 0.000 2.458 53 F HA 0.650 5.177 4.527 0.000 0.000 0.330 53 F C 0.223 175.990 175.800 -0.056 0.000 1.082 53 F CA -0.941 57.026 58.000 -0.055 0.000 0.995 53 F CB 1.594 40.564 39.000 -0.049 0.000 1.170 53 F HN 0.245 nan 8.300 nan 0.000 0.478 54 I N 1.666 122.302 120.570 0.109 0.000 2.377 54 I HA 0.750 4.920 4.170 0.000 0.000 0.293 54 I C 0.201 176.366 176.117 0.080 0.000 0.987 54 I CA -0.273 61.060 61.300 0.055 0.000 1.185 54 I CB 1.424 39.427 38.000 0.006 0.000 1.341 54 I HN 0.678 nan 8.210 nan 0.000 0.455 55 G N 3.713 112.548 108.800 0.059 0.000 2.601 55 G HA2 0.306 4.266 3.960 0.000 0.000 0.291 55 G HA3 0.306 4.266 3.960 0.000 0.000 0.291 55 G C -2.316 172.604 174.900 0.035 0.000 1.456 55 G CA -0.412 44.723 45.100 0.058 0.000 0.804 55 G HN 0.441 nan 8.290 nan 0.000 0.499 56 D N 0.640 121.055 120.400 0.024 0.000 2.381 56 D HA 0.252 4.892 4.640 0.000 0.000 0.235 56 D C 1.867 178.167 176.300 -0.000 0.000 1.068 56 D CA -0.761 53.243 54.000 0.007 0.000 0.832 56 D CB 1.452 42.250 40.800 -0.003 0.000 1.101 56 D HN 0.426 nan 8.370 nan 0.000 0.515 57 I N 1.395 121.964 120.570 -0.002 0.000 2.700 57 I HA -0.145 4.025 4.170 0.000 0.000 0.261 57 I C 1.583 177.662 176.117 -0.064 0.000 1.219 57 I CA 1.266 62.556 61.300 -0.016 0.000 1.463 57 I CB -0.552 37.444 38.000 -0.006 0.000 1.092 57 I HN 0.287 nan 8.210 nan 0.000 0.452 58 T N -2.390 112.125 114.554 -0.065 0.000 3.118 58 T HA -0.029 4.321 4.350 0.000 0.000 0.260 58 T C 0.612 175.261 174.700 -0.085 0.000 1.139 58 T CA 0.352 62.397 62.100 -0.092 0.000 1.085 58 T CB -0.456 68.363 68.868 -0.081 0.000 0.934 58 T HN 0.435 nan 8.240 nan 0.000 0.518 59 D N 0.591 120.955 120.400 -0.061 0.000 2.446 59 D HA 0.627 5.267 4.640 0.000 0.000 0.251 59 D C 1.091 177.360 176.300 -0.052 0.000 1.137 59 D CA -0.391 53.578 54.000 -0.052 0.000 0.890 59 D CB 1.117 41.899 40.800 -0.030 0.000 1.071 59 D HN 0.107 nan 8.370 nan 0.000 0.528 60 A N 3.631 126.403 122.820 -0.079 0.000 1.940 60 A HA -0.185 4.135 4.320 0.000 0.000 0.219 60 A C 1.679 179.223 177.584 -0.067 0.000 1.176 60 A CA 1.336 53.316 52.037 -0.096 0.000 0.631 60 A CB -0.093 18.830 19.000 -0.128 0.000 0.814 60 A HN 0.566 nan 8.150 nan 0.000 0.446 61 D N -0.216 120.158 120.400 -0.044 0.000 2.183 61 D HA -0.107 4.533 4.640 0.000 0.000 0.203 61 D C 2.373 178.678 176.300 0.008 0.000 0.969 61 D CA 1.572 55.560 54.000 -0.021 0.000 0.842 61 D CB -0.234 40.555 40.800 -0.017 0.000 0.957 61 D HN 0.607 nan 8.370 nan 0.000 0.484 62 S N 0.921 116.628 115.700 0.011 0.000 2.447 62 S HA -0.119 4.351 4.470 0.000 0.000 0.233 62 S C 2.112 176.754 174.600 0.069 0.000 1.006 62 S CA 0.591 58.812 58.200 0.036 0.000 0.957 62 S CB -0.560 62.654 63.200 0.024 0.000 0.773 62 S HN 0.481 nan 8.310 nan 0.000 0.507 63 I N -1.946 118.667 120.570 0.071 0.000 3.645 63 I HA 0.282 4.453 4.170 0.000 0.000 0.300 63 I C 1.775 178.027 176.117 0.225 0.000 1.260 63 I CA 0.061 61.453 61.300 0.153 0.000 1.365 63 I CB -0.382 37.735 38.000 0.196 0.000 1.077 63 I HN -0.036 nan 8.210 nan 0.000 0.439 64 N N 2.683 121.444 118.700 0.102 0.000 2.094 64 N HA -0.120 4.620 4.740 0.000 0.000 0.191 64 N C -0.628 174.960 175.510 0.129 0.000 1.023 64 N CA 1.940 55.041 53.050 0.085 0.000 0.857 64 N CB -1.674 36.811 38.487 -0.002 0.000 1.013 64 N HN 0.371 nan 8.380 nan 0.000 0.426 65 P HA -0.107 nan 4.420 nan 0.000 0.216 65 P C 0.943 178.136 177.300 -0.179 0.000 1.150 65 P CA 1.489 64.626 63.100 0.061 0.000 0.843 65 P CB -0.111 31.703 31.700 0.190 0.000 0.787 66 A N -1.633 121.019 122.820 -0.279 0.000 2.067 66 A HA -0.084 4.236 4.320 0.000 0.000 0.219 66 A C 1.761 178.966 177.584 -0.632 0.000 1.158 66 A CA 0.963 52.507 52.037 -0.822 0.000 0.661 66 A CB -1.496 17.157 19.000 -0.578 0.000 0.801 66 A HN 0.107 nan 8.150 nan 0.000 0.452 67 F N 0.137 119.928 119.950 -0.265 0.000 2.743 67 F HA 0.080 4.607 4.527 0.000 0.000 0.297 67 F C 0.930 176.653 175.800 -0.128 0.000 1.131 67 F CA 0.120 58.022 58.000 -0.163 0.000 1.426 67 F CB 0.099 39.038 39.000 -0.103 0.000 1.116 67 F HN 0.106 nan 8.300 nan 0.000 0.583 68 Q N 0.887 120.687 119.800 0.001 0.000 2.247 68 Q HA 0.150 4.490 4.340 0.000 0.000 0.288 68 Q C 1.411 177.398 176.000 -0.023 0.000 1.079 68 Q CA 1.042 56.843 55.803 -0.002 0.000 0.932 68 Q CB 0.216 28.950 28.738 -0.006 0.000 1.133 68 Q HN 0.600 nan 8.270 nan 0.000 0.377 69 G N 2.612 111.417 108.800 0.008 0.000 2.184 69 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 69 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 69 G C 0.405 175.305 174.900 0.001 0.000 0.975 69 G CA 0.528 45.633 45.100 0.007 0.000 0.642 69 G HN 0.718 nan 8.290 nan 0.000 0.536 70 I N -2.832 117.732 120.570 -0.009 0.000 2.823 70 I HA 0.610 4.780 4.170 0.000 0.000 0.290 70 I C 0.652 176.783 176.117 0.022 0.000 1.091 70 I CA -0.286 61.003 61.300 -0.017 0.000 1.365 70 I CB 0.745 38.697 38.000 -0.080 0.000 1.427 70 I HN -0.111 nan 8.210 nan 0.000 0.583 71 D N 3.013 123.428 120.400 0.025 0.000 2.455 71 D HA 0.326 4.966 4.640 0.000 0.000 0.228 71 D C 0.323 176.658 176.300 0.059 0.000 1.070 71 D CA 0.441 54.470 54.000 0.048 0.000 0.881 71 D CB 1.192 42.026 40.800 0.056 0.000 1.087 71 D HN 0.720 nan 8.370 nan 0.000 0.498 72 A N 0.600 123.438 122.820 0.030 0.000 2.587 72 A HA 0.626 4.946 4.320 0.000 0.000 0.293 72 A C -1.951 175.611 177.584 -0.036 0.000 1.087 72 A CA -0.547 51.496 52.037 0.011 0.000 0.692 72 A CB 1.962 20.953 19.000 -0.014 0.000 1.291 72 A HN 0.050 nan 8.150 nan 0.000 0.407 73 L N 1.325 122.527 121.223 -0.036 0.000 2.410 73 L HA 0.759 5.099 4.340 0.000 0.000 0.270 73 L C -1.433 175.395 176.870 -0.071 0.000 0.983 73 L CA -0.399 54.415 54.840 -0.042 0.000 0.822 73 L CB 2.101 44.200 42.059 0.066 0.000 1.285 73 L HN 0.458 nan 8.230 nan 0.000 0.409 74 V N 6.586 126.448 119.914 -0.087 0.000 2.334 74 V HA 0.443 4.563 4.120 0.000 0.000 0.281 74 V C 0.154 176.227 176.094 -0.034 0.000 1.016 74 V CA -0.406 61.849 62.300 -0.074 0.000 0.832 74 V CB 1.295 33.059 31.823 -0.099 0.000 0.999 74 V HN 0.606 nan 8.190 nan 0.000 0.439 75 I N 6.009 126.578 120.570 -0.001 0.000 2.301 75 I HA 0.294 4.464 4.170 0.000 0.000 0.292 75 I C 0.386 176.511 176.117 0.013 0.000 1.046 75 I CA 0.122 61.435 61.300 0.022 0.000 1.282 75 I CB 0.962 38.994 38.000 0.054 0.000 1.409 75 I HN 0.531 nan 8.210 nan 0.000 0.484 76 L N 6.018 127.245 121.223 0.008 0.000 3.267 76 L HA 0.147 4.487 4.340 0.000 0.000 0.289 76 L C 0.660 177.537 176.870 0.012 0.000 1.260 76 L CA -0.078 54.767 54.840 0.008 0.000 1.034 76 L CB 0.564 42.624 42.059 0.002 0.000 1.413 76 L HN 0.642 nan 8.230 nan 0.000 0.594 77 T N -2.964 111.601 114.554 0.017 0.000 2.904 77 T HA 0.503 4.853 4.350 0.000 0.000 0.290 77 T C 0.053 174.769 174.700 0.026 0.000 1.018 77 T CA -0.429 61.683 62.100 0.019 0.000 1.075 77 T CB 2.192 71.071 68.868 0.018 0.000 0.986 77 T HN 0.048 nan 8.240 nan 0.000 0.523 78 S N 0.104 115.821 115.700 0.029 0.000 2.537 78 S HA 0.624 5.095 4.470 0.000 0.000 0.270 78 S C -0.458 174.169 174.600 0.046 0.000 1.142 78 S CA -0.558 57.666 58.200 0.040 0.000 0.870 78 S CB 1.110 64.340 63.200 0.049 0.000 1.112 78 S HN 1.262 nan 8.310 nan 0.000 0.466 79 A N 2.641 125.483 122.820 0.037 0.000 2.511 79 A HA 0.535 4.855 4.320 0.000 0.000 0.242 79 A C -0.360 177.363 177.584 0.231 0.000 1.069 79 A CA -0.005 52.068 52.037 0.060 0.000 0.763 79 A CB 0.012 18.914 19.000 -0.162 0.000 1.001 79 A HN 0.823 nan 8.150 nan 0.000 0.498 80 V N 6.133 126.208 119.914 0.269 0.000 2.409 80 V HA 0.382 4.502 4.120 0.000 0.000 0.291 80 V C -2.016 174.164 176.094 0.143 0.000 1.020 80 V CA -1.338 61.084 62.300 0.204 0.000 0.848 80 V CB 1.764 33.641 31.823 0.091 0.000 0.990 80 V HN 0.918 nan 8.190 nan 0.000 0.430 81 P HA 0.254 nan 4.420 nan 0.000 0.271 81 P C -0.930 176.309 177.300 -0.101 0.000 1.216 81 P CA -0.334 62.468 63.100 -0.497 0.000 0.776 81 P CB 0.935 32.314 31.700 -0.536 0.000 0.881 82 K N 2.797 123.136 120.400 -0.103 0.000 2.164 82 K HA 0.436 4.756 4.320 0.000 0.000 0.258 82 K C 0.064 176.649 176.600 -0.024 0.000 0.951 82 K CA -0.872 55.413 56.287 -0.003 0.000 0.844 82 K CB 2.013 34.487 32.500 -0.044 0.000 1.099 82 K HN 0.551 nan 8.250 nan 0.000 0.435 83 M N 2.921 122.451 119.600 -0.116 0.000 2.233 83 M HA 0.158 4.638 4.480 0.000 0.000 0.355 83 M C -0.110 176.037 176.300 -0.255 0.000 1.191 83 M CA -0.237 54.799 55.300 -0.441 0.000 1.101 83 M CB 0.822 33.004 32.600 -0.696 0.000 1.592 83 M HN 0.387 nan 8.290 nan 0.000 0.461 96 E N 1.680 121.693 120.200 -0.313 0.000 2.199 96 E HA 0.653 5.003 4.350 0.000 0.000 0.269 96 E C -1.110 175.246 176.600 -0.406 0.000 0.899 96 E CA -0.627 55.641 56.400 -0.220 0.000 0.772 96 E CB 1.155 30.799 29.700 -0.094 0.000 1.155 96 E HN 0.134 nan 8.360 nan 0.000 0.408 97 F N 3.600 123.498 119.950 -0.087 0.000 2.450 97 F HA 0.545 5.072 4.527 0.000 0.000 0.332 97 F C -0.034 175.642 175.800 -0.206 0.000 1.093 97 F CA -0.724 57.181 58.000 -0.158 0.000 1.003 97 F CB 1.235 40.121 39.000 -0.189 0.000 1.151 97 F HN 0.358 nan 8.300 nan 0.000 0.474 98 I N 1.772 122.273 120.570 -0.114 0.000 2.969 98 I HA 0.489 4.659 4.170 0.000 0.000 0.307 98 I C -1.590 174.281 176.117 -0.409 0.000 1.149 98 I CA -0.879 60.305 61.300 -0.193 0.000 1.008 98 I CB 1.714 39.665 38.000 -0.081 0.000 1.232 98 I HN 0.262 nan 8.210 nan 0.000 0.435 99 F N 4.467 124.255 119.950 -0.270 0.000 2.404 99 F HA 0.422 4.949 4.527 -0.000 0.000 0.354 99 F C 0.861 176.406 175.800 -0.425 0.000 1.122 99 F CA -0.494 57.215 58.000 -0.486 0.000 1.080 99 F CB 0.617 39.022 39.000 -0.991 0.000 1.131 99 F HN 0.328 nan 8.300 nan 0.000 0.471 100 E N 1.446 121.624 120.200 -0.037 0.000 2.485 100 E HA -0.154 4.196 4.350 0.000 0.000 0.266 100 E C -0.609 176.020 176.600 0.048 0.000 1.090 100 E CA 0.340 56.744 56.400 0.007 0.000 0.987 100 E CB 0.458 30.172 29.700 0.023 0.000 0.974 100 E HN 0.533 nan 8.360 nan 0.000 0.455 101 D N -0.664 119.798 120.400 0.104 0.000 2.390 101 D HA 0.220 4.860 4.640 0.000 0.000 0.249 101 D C 0.760 177.140 176.300 0.133 0.000 1.144 101 D CA 1.229 55.334 54.000 0.174 0.000 0.880 101 D CB 0.356 41.227 40.800 0.119 0.000 1.182 101 D HN 0.536 nan 8.370 nan 0.000 0.451 102 G N 3.288 112.191 108.800 0.172 0.000 2.203 102 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 102 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 102 G C 0.428 175.364 174.900 0.060 0.000 1.012 102 G CA 0.154 45.306 45.100 0.086 0.000 0.749 102 G HN 0.513 nan 8.290 nan 0.000 0.512 103 Q N -1.056 118.800 119.800 0.094 0.000 2.088 103 Q HA 0.288 4.628 4.340 0.000 0.000 0.270 103 Q C -0.342 175.607 176.000 -0.085 0.000 0.854 103 Q CA -0.334 55.475 55.803 0.011 0.000 1.104 103 Q CB 0.428 29.182 28.738 0.027 0.000 1.251 103 Q HN 0.570 nan 8.270 nan 0.000 0.436 104 Y N 0.606 120.781 120.300 -0.208 0.000 2.307 104 Y HA 0.164 4.715 4.550 0.000 0.000 0.324 104 Y C -1.123 174.447 175.900 -0.549 0.000 1.238 104 Y CA -1.757 56.065 58.100 -0.463 0.000 1.280 104 Y CB 0.466 38.735 38.460 -0.318 0.000 1.248 104 Y HN 0.038 nan 8.280 nan 0.000 0.508 105 P HA -0.299 nan 4.420 nan 0.000 0.219 105 P C 1.289 178.322 177.300 -0.444 0.000 1.151 105 P CA 2.085 64.977 63.100 -0.346 0.000 0.850 105 P CB 0.258 31.880 31.700 -0.130 0.000 0.784 106 E N -0.783 118.847 120.200 -0.949 0.000 2.077 106 E HA -0.259 4.091 4.350 0.000 0.000 0.193 106 E C 1.879 178.164 176.600 -0.526 0.000 0.989 106 E CA 1.296 56.900 56.400 -1.327 0.000 0.800 106 E CB -0.094 28.674 29.700 -1.553 0.000 0.746 106 E HN 0.216 nan 8.360 nan 0.000 0.452 107 Q N -0.403 119.181 119.800 -0.360 0.000 2.062 107 Q HA -0.045 4.295 4.340 0.000 0.000 0.196 107 Q C 2.157 178.040 176.000 -0.195 0.000 0.967 107 Q CA 1.249 56.910 55.803 -0.237 0.000 0.832 107 Q CB 0.143 28.791 28.738 -0.150 0.000 0.899 107 Q HN 0.142 nan 8.270 nan 0.000 0.442 108 V N 0.837 120.654 119.914 -0.162 0.000 2.346 108 V HA -0.170 3.951 4.120 0.000 0.000 0.244 108 V C 1.266 177.319 176.094 -0.069 0.000 1.037 108 V CA 1.842 64.078 62.300 -0.106 0.000 1.029 108 V CB -0.274 31.499 31.823 -0.083 0.000 0.663 108 V HN 0.327 nan 8.190 nan 0.000 0.454 109 D N -1.663 118.717 120.400 -0.033 0.000 2.216 109 D HA -0.088 4.552 4.640 0.000 0.000 0.208 109 D C 1.713 178.125 176.300 0.186 0.000 0.960 109 D CA 0.777 54.821 54.000 0.074 0.000 0.861 109 D CB 0.104 40.974 40.800 0.117 0.000 0.985 109 D HN 0.624 nan 8.370 nan 0.000 0.493 110 W N 1.256 122.540 121.300 -0.026 0.000 2.558 110 W HA -0.091 4.569 4.660 0.001 0.000 0.317 110 W C 1.598 178.050 176.519 -0.111 0.000 1.139 110 W CA 0.146 57.489 57.345 -0.004 0.000 1.408 110 W CB -0.216 29.298 29.460 0.089 0.000 1.184 110 W HN -0.272 nan 8.180 nan 0.000 0.481 111 I N 2.193 122.383 120.570 -0.633 0.000 2.226 111 I HA -0.169 4.002 4.170 0.000 0.000 0.245 111 I C 2.809 178.626 176.117 -0.499 0.000 1.100 111 I CA 1.915 62.708 61.300 -0.844 0.000 1.374 111 I CB -2.160 35.515 38.000 -0.541 0.000 1.057 111 I HN 0.203 nan 8.210 nan 0.000 0.413 112 G N 0.082 108.710 108.800 -0.286 0.000 2.408 112 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 112 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 112 G C 1.570 176.381 174.900 -0.148 0.000 1.150 112 G CA 0.225 45.221 45.100 -0.174 0.000 0.776 112 G HN 0.445 nan 8.290 nan 0.000 0.542 113 Q N -0.265 119.453 119.800 -0.137 0.000 2.187 113 Q HA 0.061 4.401 4.340 0.000 0.000 0.199 113 Q C 2.415 178.328 176.000 -0.146 0.000 0.957 113 Q CA 0.801 56.564 55.803 -0.067 0.000 0.857 113 Q CB -0.073 28.690 28.738 0.041 0.000 0.929 113 Q HN 0.460 nan 8.270 nan 0.000 0.453 114 K N 1.048 121.205 120.400 -0.405 0.000 2.032 114 K HA -0.185 4.135 4.320 0.000 0.000 0.209 114 K C 1.613 178.006 176.600 -0.345 0.000 1.048 114 K CA 1.423 57.348 56.287 -0.603 0.000 0.927 114 K CB 0.083 31.824 32.500 -1.264 0.000 0.712 114 K HN 0.133 nan 8.250 nan 0.000 0.441 115 N N 1.121 119.621 118.700 -0.333 0.000 2.149 115 N HA -0.182 4.559 4.740 0.000 0.000 0.188 115 N C 1.778 177.127 175.510 -0.269 0.000 1.019 115 N CA 1.398 54.291 53.050 -0.262 0.000 0.857 115 N CB -0.249 38.102 38.487 -0.228 0.000 0.997 115 N HN 0.402 nan 8.380 nan 0.000 0.426 116 Q N 0.263 119.961 119.800 -0.169 0.000 2.084 116 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 116 Q C 2.093 178.017 176.000 -0.126 0.000 0.978 116 Q CA 0.877 56.617 55.803 -0.106 0.000 0.844 116 Q CB -0.072 28.764 28.738 0.163 0.000 0.898 116 Q HN 0.384 nan 8.270 nan 0.000 0.426 117 I N 0.841 121.397 120.570 -0.023 0.000 2.353 117 I HA -0.238 3.932 4.170 0.000 0.000 0.248 117 I C 1.470 177.588 176.117 0.001 0.000 1.119 117 I CA 0.878 62.217 61.300 0.064 0.000 1.417 117 I CB -0.062 38.063 38.000 0.209 0.000 1.078 117 I HN 0.134 nan 8.210 nan 0.000 0.421 118 D N 0.916 121.281 120.400 -0.058 0.000 2.103 118 D HA -0.078 4.562 4.640 0.000 0.000 0.199 118 D C 2.316 178.507 176.300 -0.182 0.000 0.978 118 D CA 1.438 55.393 54.000 -0.075 0.000 0.829 118 D CB -0.287 40.466 40.800 -0.079 0.000 0.981 118 D HN 0.272 nan 8.370 nan 0.000 0.464 119 A N 1.331 123.921 122.820 -0.384 0.000 1.892 119 A HA -0.179 4.142 4.320 0.000 0.000 0.218 119 A C 2.317 179.663 177.584 -0.398 0.000 1.188 119 A CA 2.687 54.357 52.037 -0.611 0.000 0.631 119 A CB -0.834 17.315 19.000 -1.419 0.000 0.822 119 A HN 0.254 nan 8.150 nan 0.000 0.447 120 A N -0.553 122.114 122.820 -0.256 0.000 1.930 120 A HA -0.136 4.184 4.320 0.000 0.000 0.217 120 A C 2.093 179.703 177.584 0.044 0.000 1.175 120 A CA 1.841 53.927 52.037 0.082 0.000 0.627 120 A CB -0.401 18.714 19.000 0.192 0.000 0.815 120 A HN 0.565 nan 8.150 nan 0.000 0.443 121 K N -0.439 119.962 120.400 0.001 0.000 2.057 121 K HA -0.065 4.255 4.320 0.000 0.000 0.207 121 K C 1.814 178.416 176.600 0.003 0.000 1.049 121 K CA 1.296 57.589 56.287 0.010 0.000 0.931 121 K CB -0.445 32.053 32.500 -0.003 0.000 0.714 121 K HN 0.248 nan 8.250 nan 0.000 0.440 122 V N 1.448 121.351 119.914 -0.019 0.000 2.278 122 V HA -0.329 3.791 4.120 0.000 0.000 0.251 122 V C 2.155 178.255 176.094 0.010 0.000 1.062 122 V CA 2.276 64.567 62.300 -0.015 0.000 1.038 122 V CB -0.645 31.154 31.823 -0.040 0.000 0.646 122 V HN 0.447 nan 8.190 nan 0.000 0.447 123 A N -1.115 121.724 122.820 0.030 0.000 2.238 123 A HA 0.402 4.722 4.320 0.000 0.000 0.208 123 A C 1.799 179.412 177.584 0.048 0.000 1.177 123 A CA 0.956 53.024 52.037 0.051 0.000 0.804 123 A CB -0.446 18.614 19.000 0.100 0.000 0.823 123 A HN 1.423 nan 8.150 nan 0.000 0.482 124 G N -0.714 108.112 108.800 0.043 0.000 2.182 124 G HA2 -0.173 3.787 3.960 0.000 0.000 0.248 124 G HA3 -0.173 3.787 3.960 0.000 0.000 0.248 124 G C 0.143 175.075 174.900 0.053 0.000 1.042 124 G CA 0.077 45.202 45.100 0.040 0.000 0.775 124 G HN 0.746 nan 8.290 nan 0.000 0.501 125 V N 0.284 120.241 119.914 0.071 0.000 2.584 125 V HA 0.089 4.209 4.120 0.000 0.000 0.303 125 V C 1.849 177.995 176.094 0.088 0.000 1.035 125 V CA 1.539 63.891 62.300 0.086 0.000 1.172 125 V CB 0.948 32.838 31.823 0.111 0.000 0.896 125 V HN 0.762 nan 8.190 nan 0.000 0.486 126 K N 3.770 124.226 120.400 0.093 0.000 2.432 126 K HA 0.067 4.387 4.320 0.000 0.000 0.196 126 K C 0.622 177.315 176.600 0.156 0.000 1.038 126 K CA 0.891 57.234 56.287 0.094 0.000 0.986 126 K CB 0.104 32.647 32.500 0.071 0.000 0.782 126 K HN 0.829 nan 8.250 nan 0.000 0.485 127 H N -0.624 118.474 119.070 0.046 0.000 3.154 127 H HA 0.335 4.891 4.556 0.000 0.000 0.330 127 H C -1.599 173.766 175.328 0.062 0.000 1.033 127 H CA -0.833 55.244 56.048 0.047 0.000 1.393 127 H CB 1.009 30.783 29.762 0.021 0.000 1.951 127 H HN -0.005 nan 8.280 nan 0.000 0.466 128 I N 6.015 126.733 120.570 0.247 0.000 2.389 128 I HA 0.249 4.419 4.170 0.000 0.000 0.288 128 I C -0.349 175.814 176.117 0.076 0.000 0.999 128 I CA -0.945 60.423 61.300 0.113 0.000 1.129 128 I CB 1.791 39.890 38.000 0.165 0.000 1.288 128 I HN 0.191 nan 8.210 nan 0.000 0.444 129 V N 7.101 126.968 119.914 -0.077 0.000 2.472 129 V HA 0.425 4.546 4.120 0.000 0.000 0.290 129 V C -0.180 175.921 176.094 0.011 0.000 1.037 129 V CA -0.647 61.621 62.300 -0.054 0.000 0.908 129 V CB 2.254 33.981 31.823 -0.160 0.000 0.985 129 V HN 0.483 nan 8.190 nan 0.000 0.454 130 V N 5.988 125.927 119.914 0.041 0.000 2.588 130 V HA 0.578 4.698 4.120 0.000 0.000 0.304 130 V C -0.609 175.488 176.094 0.005 0.000 1.042 130 V CA -0.362 61.961 62.300 0.038 0.000 0.877 130 V CB 2.374 34.242 31.823 0.075 0.000 0.996 130 V HN 0.624 nan 8.190 nan 0.000 0.425 131 V N 7.173 127.088 119.914 0.001 0.000 2.407 131 V HA 0.820 4.940 4.120 0.000 0.000 0.278 131 V C 0.832 176.920 176.094 -0.009 0.000 1.037 131 V CA 0.729 63.019 62.300 -0.016 0.000 0.900 131 V CB 0.808 32.627 31.823 -0.006 0.000 0.983 131 V HN 1.063 nan 8.190 nan 0.000 0.459 132 G N 2.970 111.751 108.800 -0.032 0.000 3.252 132 G HA2 0.647 4.607 3.960 0.000 0.000 0.181 132 G HA3 0.647 4.607 3.960 0.000 0.000 0.181 132 G C -0.763 174.112 174.900 -0.040 0.000 1.187 132 G CA -0.348 44.737 45.100 -0.026 0.000 0.886 132 G HN 0.681 nan 8.290 nan 0.000 0.615 133 S N -0.787 114.881 115.700 -0.054 0.000 2.536 133 S HA 0.558 5.028 4.470 0.000 0.000 0.287 133 S C 0.096 174.638 174.600 -0.096 0.000 1.101 133 S CA -0.620 57.540 58.200 -0.067 0.000 0.950 133 S CB 0.984 64.143 63.200 -0.068 0.000 1.056 133 S HN 0.463 nan 8.310 nan 0.000 0.481 134 M N 2.778 122.328 119.600 -0.083 0.000 2.246 134 M HA 0.236 4.716 4.480 0.000 0.000 0.327 134 M C 1.471 177.663 176.300 -0.180 0.000 1.090 134 M CA 1.752 56.997 55.300 -0.090 0.000 1.087 134 M CB 0.003 32.581 32.600 -0.037 0.000 1.587 134 M HN 1.131 nan 8.290 nan 0.000 0.444 135 G N 0.983 109.678 108.800 -0.174 0.000 2.227 135 G HA2 -0.143 3.817 3.960 0.000 0.000 0.168 135 G HA3 -0.143 3.817 3.960 0.000 0.000 0.168 135 G C 0.636 175.428 174.900 -0.179 0.000 1.006 135 G CA -0.060 44.853 45.100 -0.312 0.000 0.684 135 G HN 0.951 nan 8.290 nan 0.000 0.489 136 G N 0.521 109.246 108.800 -0.125 0.000 2.623 136 G HA2 0.226 4.186 3.960 0.000 0.000 0.214 136 G HA3 0.226 4.186 3.960 0.000 0.000 0.214 136 G C 1.747 176.617 174.900 -0.051 0.000 1.138 136 G CA 2.179 47.224 45.100 -0.092 0.000 0.794 136 G HN 1.241 nan 8.290 nan 0.000 0.535 137 T N -1.574 112.958 114.554 -0.035 0.000 2.995 137 T HA -0.030 4.320 4.350 0.000 0.000 0.269 137 T C 1.067 175.774 174.700 0.011 0.000 1.091 137 T CA 0.653 62.749 62.100 -0.007 0.000 1.128 137 T CB -0.057 68.810 68.868 -0.002 0.000 0.891 137 T HN 0.176 nan 8.240 nan 0.000 0.492 138 N N 2.547 121.265 118.700 0.030 0.000 2.609 138 N HA 0.320 5.060 4.740 0.000 0.000 0.234 138 N C -1.844 173.698 175.510 0.054 0.000 1.001 138 N CA -2.711 50.370 53.050 0.052 0.000 0.926 138 N CB 1.640 40.184 38.487 0.095 0.000 1.130 138 N HN -0.044 nan 8.380 nan 0.000 0.510 139 P HA -0.111 nan 4.420 nan 0.000 0.220 139 P C -0.197 177.115 177.300 0.020 0.000 1.144 139 P CA 1.262 64.359 63.100 -0.004 0.000 0.800 139 P CB 0.391 32.073 31.700 -0.031 0.000 0.772 140 D N -2.797 117.624 120.400 0.033 0.000 2.340 140 D HA -0.051 4.590 4.640 0.000 0.000 0.220 140 D C 0.912 177.243 176.300 0.051 0.000 1.039 140 D CA -0.006 54.013 54.000 0.031 0.000 0.866 140 D CB -0.621 40.184 40.800 0.009 0.000 0.913 140 D HN 0.237 nan 8.370 nan 0.000 0.523 141 H N 1.700 120.767 119.070 -0.005 0.000 3.193 141 H HA -0.073 4.483 4.556 0.000 0.000 0.306 141 H C -1.306 174.028 175.328 0.010 0.000 0.960 141 H CA -0.466 55.583 56.048 0.001 0.000 1.375 141 H CB 1.114 30.875 29.762 -0.002 0.000 1.321 141 H HN 0.023 nan 8.280 nan 0.000 0.578 142 P HA -0.213 nan 4.420 nan 0.000 0.217 142 P C 2.032 179.425 177.300 0.155 0.000 1.151 142 P CA 1.017 64.113 63.100 -0.006 0.000 0.849 142 P CB 0.193 31.823 31.700 -0.117 0.000 0.787 143 L N -0.658 120.798 121.223 0.388 0.000 2.127 143 L HA -0.151 4.189 4.340 0.000 0.000 0.211 143 L C 2.209 179.184 176.870 0.174 0.000 1.089 143 L CA 1.316 56.298 54.840 0.237 0.000 0.757 143 L CB -0.819 41.338 42.059 0.163 0.000 0.899 143 L HN 0.063 nan 8.230 nan 0.000 0.434 144 N N 0.370 119.174 118.700 0.172 0.000 2.381 144 N HA -0.158 4.582 4.740 0.000 0.000 0.182 144 N C 1.614 177.222 175.510 0.163 0.000 1.025 144 N CA 1.024 54.160 53.050 0.144 0.000 0.888 144 N CB -0.004 38.539 38.487 0.093 0.000 0.965 144 N HN 0.478 nan 8.380 nan 0.000 0.438 145 K N 0.514 120.999 120.400 0.141 0.000 2.103 145 K HA -0.009 4.311 4.320 0.000 0.000 0.204 145 K C 0.555 177.249 176.600 0.156 0.000 1.052 145 K CA -0.140 56.226 56.287 0.132 0.000 0.945 145 K CB -0.111 32.445 32.500 0.093 0.000 0.722 145 K HN -0.014 nan 8.250 nan 0.000 0.443 146 L N 1.981 123.292 121.223 0.147 0.000 2.771 146 L HA -0.090 4.250 4.340 0.000 0.000 0.278 146 L C 0.899 177.872 176.870 0.171 0.000 1.175 146 L CA 1.381 56.291 54.840 0.116 0.000 0.973 146 L CB -0.726 41.367 42.059 0.057 0.000 1.286 146 L HN 0.590 nan 8.230 nan 0.000 0.481 147 G N 3.928 112.787 108.800 0.097 0.000 2.187 147 G HA2 -0.431 3.530 3.960 0.000 0.000 0.261 147 G HA3 -0.431 3.530 3.960 0.000 0.000 0.261 147 G C 0.792 175.893 174.900 0.335 0.000 1.000 147 G CA 0.761 45.913 45.100 0.087 0.000 0.718 147 G HN 1.206 nan 8.290 nan 0.000 0.519 148 N N -2.336 116.551 118.700 0.312 0.000 2.747 148 N HA -0.167 4.573 4.740 0.000 0.000 0.249 148 N C 1.586 177.359 175.510 0.438 0.000 1.107 148 N CA 1.779 55.025 53.050 0.327 0.000 0.707 148 N CB -1.159 37.498 38.487 0.284 0.000 1.054 148 N HN 1.083 nan 8.380 nan 0.000 0.555 149 G N -0.122 108.978 108.800 0.500 0.000 2.545 149 G HA2 -0.052 3.908 3.960 0.000 0.000 0.212 149 G HA3 -0.052 3.908 3.960 0.000 0.000 0.212 149 G C 0.618 175.781 174.900 0.437 0.000 1.144 149 G CA 0.549 45.931 45.100 0.471 0.000 0.813 149 G HN 0.488 nan 8.290 nan 0.000 0.531 150 N N -0.433 118.456 118.700 0.316 0.000 2.754 150 N HA -0.168 4.572 4.740 0.000 0.000 0.248 150 N C 1.149 176.786 175.510 0.213 0.000 1.093 150 N CA 0.753 53.905 53.050 0.170 0.000 0.699 150 N CB -1.354 37.135 38.487 0.003 0.000 1.016 150 N HN 0.486 nan 8.380 nan 0.000 0.552 151 I N 0.198 120.918 120.570 0.251 0.000 2.194 151 I HA -0.284 3.886 4.170 0.000 0.000 0.246 151 I C 1.928 178.127 176.117 0.137 0.000 1.093 151 I CA 1.557 62.988 61.300 0.218 0.000 1.355 151 I CB 0.105 38.217 38.000 0.187 0.000 1.046 151 I HN 0.285 nan 8.210 nan 0.000 0.413 152 L N -0.473 120.779 121.223 0.048 0.000 2.217 152 L HA -0.142 4.198 4.340 0.000 0.000 0.211 152 L C 2.351 179.188 176.870 -0.054 0.000 1.107 152 L CA 0.479 55.307 54.840 -0.021 0.000 0.783 152 L CB -0.516 41.488 42.059 -0.092 0.000 0.919 152 L HN 0.118 nan 8.230 nan 0.000 0.442 153 V N -1.167 118.665 119.914 -0.137 0.000 2.307 153 V HA -0.241 3.879 4.120 0.000 0.000 0.245 153 V C 2.116 178.039 176.094 -0.285 0.000 1.045 153 V CA 1.832 63.952 62.300 -0.300 0.000 1.024 153 V CB -0.730 30.760 31.823 -0.555 0.000 0.651 153 V HN 0.474 nan 8.190 nan 0.000 0.449 154 W N 0.495 121.787 121.300 -0.014 0.000 2.358 154 W HA -0.098 4.562 4.660 0.000 0.000 0.303 154 W C 2.579 179.136 176.519 0.063 0.000 1.208 154 W CA 1.043 58.396 57.345 0.012 0.000 1.274 154 W CB -0.307 29.184 29.460 0.051 0.000 1.138 154 W HN 0.093 nan 8.180 nan 0.000 0.515 155 K N 0.272 120.820 120.400 0.247 0.000 2.057 155 K HA -0.161 4.159 4.320 0.000 0.000 0.207 155 K C 2.051 178.734 176.600 0.138 0.000 1.049 155 K CA 1.345 57.736 56.287 0.174 0.000 0.931 155 K CB -0.339 32.222 32.500 0.101 0.000 0.714 155 K HN 0.044 nan 8.250 nan 0.000 0.440 156 R N 1.617 122.164 120.500 0.079 0.000 2.091 156 R HA -0.176 4.164 4.340 0.000 0.000 0.238 156 R C 2.197 178.588 176.300 0.151 0.000 1.136 156 R CA 1.756 57.916 56.100 0.100 0.000 0.959 156 R CB -0.026 30.301 30.300 0.045 0.000 0.856 156 R HN 0.014 nan 8.270 nan 0.000 0.437 157 K N -0.320 120.104 120.400 0.040 0.000 2.044 157 K HA -0.182 4.138 4.320 0.000 0.000 0.210 157 K C 1.885 178.552 176.600 0.112 0.000 1.049 157 K CA 1.709 57.940 56.287 -0.094 0.000 0.927 157 K CB -0.194 32.091 32.500 -0.358 0.000 0.713 157 K HN 0.281 nan 8.250 nan 0.000 0.443 158 A N 0.980 124.000 122.820 0.333 0.000 1.898 158 A HA -0.187 4.133 4.320 0.000 0.000 0.216 158 A C 1.860 179.652 177.584 0.347 0.000 1.181 158 A CA 1.706 54.027 52.037 0.473 0.000 0.620 158 A CB -0.476 18.752 19.000 0.381 0.000 0.819 158 A HN 0.463 nan 8.150 nan 0.000 0.442 159 E N -0.996 119.368 120.200 0.274 0.000 2.085 159 E HA -0.274 4.076 4.350 0.000 0.000 0.194 159 E C 2.261 179.067 176.600 0.343 0.000 0.994 159 E CA 1.537 58.107 56.400 0.283 0.000 0.801 159 E CB -0.119 29.726 29.700 0.241 0.000 0.743 159 E HN 0.699 nan 8.360 nan 0.000 0.453 160 Q N 0.128 120.105 119.800 0.294 0.000 2.079 160 Q HA -0.202 4.139 4.340 0.000 0.000 0.200 160 Q C 1.817 177.766 176.000 -0.085 0.000 0.974 160 Q CA 1.401 57.111 55.803 -0.154 0.000 0.840 160 Q CB -0.497 28.052 28.738 -0.314 0.000 0.898 160 Q HN 0.403 nan 8.270 nan 0.000 0.430 161 Y N -0.152 120.143 120.300 -0.010 0.000 2.207 161 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 161 Y C 1.777 177.683 175.900 0.010 0.000 1.156 161 Y CA 1.658 59.804 58.100 0.076 0.000 1.182 161 Y CB -0.148 38.536 38.460 0.373 0.000 0.979 161 Y HN 0.335 nan 8.280 nan 0.000 0.521 162 L N 0.231 121.493 121.223 0.065 0.000 2.044 162 L HA 0.041 4.381 4.340 0.000 0.000 0.205 162 L C 2.460 179.082 176.870 -0.413 0.000 1.075 162 L CA 1.978 56.765 54.840 -0.088 0.000 0.747 162 L CB -1.323 40.750 42.059 0.022 0.000 0.903 162 L HN 0.174 nan 8.230 nan 0.000 0.435 163 A N -0.729 121.721 122.820 -0.616 0.000 1.948 163 A HA -0.245 4.076 4.320 0.000 0.000 0.220 163 A C 1.974 179.306 177.584 -0.419 0.000 1.177 163 A CA 2.090 53.550 52.037 -0.963 0.000 0.636 163 A CB -0.811 17.871 19.000 -0.530 0.000 0.815 163 A HN 0.551 nan 8.150 nan 0.000 0.449 164 D N -0.418 119.789 120.400 -0.322 0.000 2.234 164 D HA -0.071 4.569 4.640 0.000 0.000 0.205 164 D C 2.365 178.526 176.300 -0.232 0.000 0.962 164 D CA 1.425 55.276 54.000 -0.247 0.000 0.855 164 D CB -0.221 40.420 40.800 -0.265 0.000 0.951 164 D HN 0.585 nan 8.370 nan 0.000 0.500 165 S N -0.771 114.759 115.700 -0.284 0.000 2.474 165 S HA 0.059 4.529 4.470 0.000 0.000 0.235 165 S C 1.884 176.419 174.600 -0.108 0.000 0.997 165 S CA 1.179 59.228 58.200 -0.252 0.000 0.949 165 S CB 0.003 63.049 63.200 -0.257 0.000 0.766 165 S HN 0.317 nan 8.310 nan 0.000 0.517 166 G N 0.260 109.032 108.800 -0.047 0.000 2.241 166 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 166 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 166 G C 0.233 175.165 174.900 0.054 0.000 0.998 166 G CA 0.254 45.360 45.100 0.009 0.000 0.621 166 G HN 0.679 nan 8.290 nan 0.000 0.519 167 T N 3.692 118.287 114.554 0.068 0.000 2.884 167 T HA 0.499 4.849 4.350 0.000 0.000 0.298 167 T C -2.170 172.648 174.700 0.198 0.000 0.998 167 T CA -0.591 61.574 62.100 0.108 0.000 1.124 167 T CB 1.625 70.556 68.868 0.105 0.000 0.931 167 T HN 0.106 nan 8.240 nan 0.000 0.531 168 P HA 0.126 nan 4.420 nan 0.000 0.262 168 P C -1.084 176.348 177.300 0.220 0.000 1.182 168 P CA 0.066 63.204 63.100 0.064 0.000 0.761 168 P CB -0.041 31.595 31.700 -0.107 0.000 0.795 169 Y N -0.570 119.802 120.300 0.119 0.000 2.553 169 Y HA 0.804 5.354 4.550 0.000 0.000 0.347 169 Y C -0.856 175.181 175.900 0.228 0.000 1.019 169 Y CA -1.155 57.072 58.100 0.212 0.000 1.032 169 Y CB 1.006 39.551 38.460 0.142 0.000 1.284 169 Y HN 0.110 nan 8.280 nan 0.000 0.466 170 T N 4.157 118.915 114.554 0.341 0.000 2.890 170 T HA 0.534 4.884 4.350 0.000 0.000 0.295 170 T C -0.769 174.052 174.700 0.202 0.000 0.993 170 T CA -0.370 61.869 62.100 0.232 0.000 0.979 170 T CB 0.693 69.697 68.868 0.227 0.000 0.967 170 T HN 0.614 nan 8.240 nan 0.000 0.441 171 I N 3.853 124.526 120.570 0.172 0.000 2.321 171 I HA 0.450 4.620 4.170 0.000 0.000 0.291 171 I C -0.424 175.529 176.117 -0.273 0.000 0.998 171 I CA -0.687 60.630 61.300 0.027 0.000 1.227 171 I CB 1.131 39.184 38.000 0.088 0.000 1.368 171 I HN 0.525 nan 8.210 nan 0.000 0.466 172 I N 6.872 127.268 120.570 -0.290 0.000 2.390 172 I HA 0.346 4.516 4.170 0.000 0.000 0.283 172 I C -0.064 175.896 176.117 -0.262 0.000 1.016 172 I CA -0.532 60.481 61.300 -0.477 0.000 1.151 172 I CB 0.848 38.680 38.000 -0.279 0.000 1.293 172 I HN 0.427 nan 8.210 nan 0.000 0.458 173 R N 5.192 125.533 120.500 -0.265 0.000 2.408 173 R HA 0.525 4.865 4.340 0.000 0.000 0.308 173 R C 0.194 176.447 176.300 -0.078 0.000 1.210 173 R CA -0.298 55.717 56.100 -0.140 0.000 1.115 173 R CB 0.788 31.006 30.300 -0.136 0.000 1.127 173 R HN 0.700 nan 8.270 nan 0.000 0.523 174 A N 1.981 124.772 122.820 -0.048 0.000 2.425 174 A HA 0.460 4.780 4.320 0.000 0.000 0.242 174 A C 0.810 178.393 177.584 -0.002 0.000 1.077 174 A CA -0.025 52.009 52.037 -0.005 0.000 0.781 174 A CB 0.362 19.365 19.000 0.004 0.000 1.020 174 A HN 0.705 nan 8.150 nan 0.000 0.494 175 G N 0.150 108.961 108.800 0.018 0.000 2.611 175 G HA2 0.471 4.431 3.960 0.000 0.000 0.273 175 G HA3 0.471 4.431 3.960 0.000 0.000 0.273 175 G C 0.664 175.573 174.900 0.015 0.000 1.305 175 G CA -0.095 45.015 45.100 0.018 0.000 1.010 175 G HN 1.345 nan 8.290 nan 0.000 0.509 176 G N -1.108 107.702 108.800 0.018 0.000 2.265 176 G HA2 0.323 4.283 3.960 0.000 0.000 0.240 176 G HA3 0.323 4.283 3.960 0.000 0.000 0.240 176 G C 0.126 175.035 174.900 0.015 0.000 1.270 176 G CA -0.336 44.773 45.100 0.015 0.000 0.901 176 G HN 0.479 nan 8.290 nan 0.000 0.507 177 L N 1.942 123.172 121.223 0.011 0.000 2.349 177 L HA 0.391 4.731 4.340 0.000 0.000 0.275 177 L C 0.296 177.175 176.870 0.014 0.000 1.115 177 L CA -0.343 54.506 54.840 0.014 0.000 0.820 177 L CB 0.967 43.033 42.059 0.012 0.000 1.135 177 L HN 0.272 nan 8.230 nan 0.000 0.445 178 L N 2.672 123.906 121.223 0.018 0.000 2.342 178 L HA 0.388 4.728 4.340 0.000 0.000 0.271 178 L C -0.483 176.398 176.870 0.019 0.000 1.008 178 L CA -0.781 54.069 54.840 0.017 0.000 0.818 178 L CB 2.129 44.198 42.059 0.018 0.000 1.296 178 L HN 0.464 nan 8.230 nan 0.000 0.427 179 D N 3.348 123.758 120.400 0.017 0.000 2.631 179 D HA 0.230 4.870 4.640 0.000 0.000 0.227 179 D C -0.300 176.011 176.300 0.019 0.000 1.146 179 D CA 0.076 54.087 54.000 0.018 0.000 1.009 179 D CB 0.467 41.277 40.800 0.017 0.000 1.057 179 D HN 0.226 nan 8.370 nan 0.000 0.509 180 K N 0.858 121.271 120.400 0.021 0.000 2.482 180 K HA 0.257 4.577 4.320 0.000 0.000 0.257 180 K C 0.213 176.828 176.600 0.025 0.000 0.969 180 K CA -0.807 55.493 56.287 0.021 0.000 0.842 180 K CB 2.101 34.613 32.500 0.020 0.000 1.359 180 K HN 0.039 nan 8.250 nan 0.000 0.441 181 E N 0.991 121.205 120.200 0.024 0.000 2.502 181 E HA 0.037 4.388 4.350 0.000 0.000 0.261 181 E C 0.434 177.055 176.600 0.034 0.000 0.974 181 E CA 0.401 56.818 56.400 0.028 0.000 0.936 181 E CB 0.248 29.963 29.700 0.025 0.000 0.926 181 E HN 0.674 nan 8.360 nan 0.000 0.459 182 G N 0.193 109.018 108.800 0.041 0.000 2.504 182 G HA2 0.435 4.395 3.960 0.000 0.000 0.288 182 G HA3 0.435 4.395 3.960 0.000 0.000 0.288 182 G C 0.826 175.762 174.900 0.059 0.000 1.182 182 G CA -0.043 45.089 45.100 0.054 0.000 0.894 182 G HN 0.655 nan 8.290 nan 0.000 0.521 183 G N -1.614 107.233 108.800 0.078 0.000 2.176 183 G HA2 -0.164 3.796 3.960 0.000 0.000 0.253 183 G HA3 -0.164 3.796 3.960 0.000 0.000 0.253 183 G C 0.867 175.796 174.900 0.049 0.000 0.979 183 G CA 1.033 46.182 45.100 0.082 0.000 0.641 183 G HN 2.015 nan 8.290 nan 0.000 0.530 184 V N -2.891 117.044 119.914 0.035 0.000 3.380 184 V HA 0.606 4.726 4.120 0.000 0.000 0.307 184 V C 0.701 176.799 176.094 0.007 0.000 1.434 184 V CA 0.104 62.414 62.300 0.018 0.000 1.075 184 V CB -0.132 31.702 31.823 0.018 0.000 0.954 184 V HN 0.393 nan 8.190 nan 0.000 0.444 185 R N 0.638 121.141 120.500 0.005 0.000 2.807 185 R HA 0.535 4.875 4.340 0.000 0.000 0.276 185 R C -0.634 175.646 176.300 -0.032 0.000 0.979 185 R CA -0.630 55.465 56.100 -0.008 0.000 0.928 185 R CB 2.268 32.570 30.300 0.003 0.000 1.191 185 R HN 0.365 nan 8.270 nan 0.000 0.471 186 E N 2.951 123.125 120.200 -0.044 0.000 2.217 186 E HA 0.092 4.442 4.350 0.000 0.000 0.279 186 E C -0.673 175.889 176.600 -0.062 0.000 1.068 186 E CA -0.197 56.160 56.400 -0.073 0.000 0.882 186 E CB 0.562 30.220 29.700 -0.069 0.000 1.039 186 E HN 0.319 nan 8.360 nan 0.000 0.418 187 L N 5.603 126.774 121.223 -0.088 0.000 2.349 187 L HA 0.299 4.639 4.340 0.000 0.000 0.275 187 L C -0.081 176.739 176.870 -0.083 0.000 1.115 187 L CA -0.423 54.380 54.840 -0.062 0.000 0.820 187 L CB 0.503 42.531 42.059 -0.051 0.000 1.135 187 L HN 0.431 nan 8.230 nan 0.000 0.445 188 L N 3.628 124.827 121.223 -0.040 0.000 2.334 188 L HA 0.604 4.944 4.340 0.000 0.000 0.276 188 L C -0.525 176.337 176.870 -0.013 0.000 1.014 188 L CA -0.764 54.050 54.840 -0.042 0.000 0.815 188 L CB 2.231 44.278 42.059 -0.020 0.000 1.268 188 L HN 0.244 nan 8.230 nan 0.000 0.428 189 V N 1.675 121.561 119.914 -0.045 0.000 2.409 189 V HA 0.766 4.887 4.120 0.000 0.000 0.291 189 V C 0.346 176.460 176.094 0.034 0.000 1.020 189 V CA -0.261 62.030 62.300 -0.015 0.000 0.848 189 V CB 1.546 33.225 31.823 -0.239 0.000 0.990 189 V HN 0.906 nan 8.190 nan 0.000 0.430 190 G N 3.653 112.522 108.800 0.115 0.000 2.816 190 G HA2 0.708 4.668 3.960 0.000 0.000 0.288 190 G HA3 0.708 4.668 3.960 0.000 0.000 0.288 190 G C -1.365 173.600 174.900 0.108 0.000 1.334 190 G CA -0.735 44.416 45.100 0.084 0.000 0.978 190 G HN 0.605 nan 8.290 nan 0.000 0.493 191 K N -0.192 120.248 120.400 0.066 0.000 2.318 191 K HA 0.391 4.711 4.320 0.000 0.000 0.249 191 K C -0.672 175.944 176.600 0.028 0.000 0.942 191 K CA -0.543 55.776 56.287 0.054 0.000 0.808 191 K CB 1.150 33.680 32.500 0.050 0.000 1.189 191 K HN 0.429 nan 8.250 nan 0.000 0.428 192 D N 3.426 123.829 120.400 0.006 0.000 2.692 192 D HA -0.212 4.428 4.640 0.000 0.000 0.233 192 D C -0.674 175.628 176.300 0.004 0.000 1.172 192 D CA 1.559 55.557 54.000 -0.004 0.000 0.636 192 D CB -0.794 40.011 40.800 0.010 0.000 1.028 192 D HN 0.846 nan 8.370 nan 0.000 0.419 193 D N -1.679 118.723 120.400 0.002 0.000 3.077 193 D HA -0.203 4.437 4.640 0.000 0.000 0.212 193 D C 1.194 177.508 176.300 0.023 0.000 1.125 193 D CA 1.350 55.358 54.000 0.013 0.000 0.970 193 D CB -1.153 39.658 40.800 0.019 0.000 1.110 193 D HN 0.597 nan 8.370 nan 0.000 0.419 194 E N -0.100 120.113 120.200 0.021 0.000 2.204 194 E HA -0.088 4.263 4.350 0.000 0.000 0.195 194 E C 2.206 178.819 176.600 0.021 0.000 0.990 194 E CA 0.604 57.016 56.400 0.020 0.000 0.821 194 E CB 0.007 29.719 29.700 0.019 0.000 0.750 194 E HN 0.428 nan 8.360 nan 0.000 0.477 195 L N 0.600 121.837 121.223 0.024 0.000 2.465 195 L HA -0.092 4.248 4.340 0.000 0.000 0.224 195 L C 1.832 178.717 176.870 0.025 0.000 1.145 195 L CA 0.326 55.180 54.840 0.023 0.000 0.834 195 L CB -0.006 42.070 42.059 0.029 0.000 0.944 195 L HN 0.190 nan 8.230 nan 0.000 0.451 196 L N -0.756 120.484 121.223 0.029 0.000 2.554 196 L HA -0.062 4.278 4.340 0.000 0.000 0.226 196 L C 1.888 178.774 176.870 0.027 0.000 1.137 196 L CA 0.078 54.940 54.840 0.036 0.000 0.863 196 L CB -0.120 41.973 42.059 0.056 0.000 0.985 196 L HN 0.312 nan 8.230 nan 0.000 0.451 197 Q N -0.561 119.251 119.800 0.020 0.000 2.424 197 Q HA 0.060 4.400 4.340 0.000 0.000 0.204 197 Q C 1.150 177.156 176.000 0.011 0.000 0.933 197 Q CA 0.402 56.213 55.803 0.013 0.000 0.929 197 Q CB -0.105 28.640 28.738 0.011 0.000 1.037 197 Q HN 0.480 nan 8.270 nan 0.000 0.511 198 T N -2.520 112.042 114.554 0.012 0.000 2.910 198 T HA 0.320 4.670 4.350 0.000 0.000 0.279 198 T C 0.260 174.966 174.700 0.010 0.000 0.989 198 T CA -0.711 61.394 62.100 0.009 0.000 0.968 198 T CB 1.433 70.305 68.868 0.008 0.000 1.135 198 T HN -0.216 nan 8.240 nan 0.000 0.562 199 D N 0.768 121.172 120.400 0.007 0.000 2.587 199 D HA 0.181 4.821 4.640 0.000 0.000 0.233 199 D C 0.482 176.787 176.300 0.007 0.000 1.213 199 D CA 0.110 54.114 54.000 0.007 0.000 0.827 199 D CB 0.055 40.858 40.800 0.005 0.000 1.006 199 D HN 0.777 nan 8.370 nan 0.000 0.490 200 T N -2.074 112.485 114.554 0.009 0.000 3.584 200 T HA 0.183 4.533 4.350 0.000 0.000 0.259 200 T C 0.561 175.270 174.700 0.015 0.000 1.009 200 T CA -0.742 61.363 62.100 0.009 0.000 1.103 200 T CB -0.199 68.671 68.868 0.003 0.000 1.099 200 T HN 0.065 nan 8.240 nan 0.000 0.539 201 K N 0.389 120.800 120.400 0.019 0.000 2.726 201 K HA 0.377 4.697 4.320 0.000 0.000 0.209 201 K C -0.121 176.494 176.600 0.025 0.000 1.082 201 K CA -0.603 55.698 56.287 0.024 0.000 1.081 201 K CB 0.132 32.648 32.500 0.027 0.000 0.830 201 K HN 0.398 nan 8.250 nan 0.000 0.470 202 T N -2.915 111.653 114.554 0.023 0.000 2.868 202 T HA 0.564 4.915 4.350 0.000 0.000 0.306 202 T C -1.174 173.542 174.700 0.025 0.000 1.224 202 T CA -0.851 61.262 62.100 0.023 0.000 1.012 202 T CB 2.120 70.999 68.868 0.019 0.000 1.221 202 T HN 0.033 nan 8.240 nan 0.000 0.499 203 V N 1.571 121.502 119.914 0.028 0.000 3.000 203 V HA 0.622 4.742 4.120 0.000 0.000 0.300 203 V C -2.987 173.127 176.094 0.033 0.000 1.251 203 V CA -2.152 60.169 62.300 0.034 0.000 0.972 203 V CB 2.579 34.431 31.823 0.047 0.000 1.065 203 V HN 0.867 nan 8.190 nan 0.000 0.431 204 P HA 0.293 nan 4.420 nan 0.000 0.269 204 P C 0.392 177.715 177.300 0.039 0.000 1.209 204 P CA 0.102 63.223 63.100 0.034 0.000 0.776 204 P CB 0.486 32.208 31.700 0.037 0.000 0.876 205 R N 2.455 122.975 120.500 0.033 0.000 2.105 205 R HA -0.159 4.181 4.340 0.000 0.000 0.239 205 R C 2.003 178.326 176.300 0.039 0.000 1.135 205 R CA 1.905 58.025 56.100 0.033 0.000 0.967 205 R CB -0.773 29.543 30.300 0.027 0.000 0.861 205 R HN 0.529 nan 8.270 nan 0.000 0.442 206 A N 0.994 123.839 122.820 0.040 0.000 2.015 206 A HA -0.158 4.162 4.320 0.000 0.000 0.219 206 A C 1.513 179.131 177.584 0.057 0.000 1.163 206 A CA 1.449 53.513 52.037 0.044 0.000 0.646 206 A CB -0.170 18.855 19.000 0.042 0.000 0.806 206 A HN 0.204 nan 8.150 nan 0.000 0.448 207 D N -0.270 120.171 120.400 0.068 0.000 2.162 207 D HA -0.059 4.581 4.640 0.000 0.000 0.203 207 D C 2.104 178.465 176.300 0.102 0.000 0.967 207 D CA 1.228 55.286 54.000 0.097 0.000 0.840 207 D CB -0.105 40.755 40.800 0.101 0.000 0.972 207 D HN 0.237 nan 8.370 nan 0.000 0.482 208 V N 2.134 122.098 119.914 0.083 0.000 2.255 208 V HA -0.287 3.834 4.120 0.000 0.000 0.247 208 V C 2.715 178.848 176.094 0.065 0.000 1.051 208 V CA 1.998 64.347 62.300 0.081 0.000 1.018 208 V CB -0.934 30.922 31.823 0.055 0.000 0.641 208 V HN 0.158 nan 8.190 nan 0.000 0.445 209 A N -0.102 122.744 122.820 0.044 0.000 1.917 209 A HA -0.333 3.987 4.320 0.000 0.000 0.219 209 A C 2.200 179.791 177.584 0.011 0.000 1.182 209 A CA 2.456 54.506 52.037 0.023 0.000 0.633 209 A CB -0.615 18.397 19.000 0.021 0.000 0.819 209 A HN 0.598 nan 8.150 nan 0.000 0.448 210 E N -0.185 120.027 120.200 0.020 0.000 2.077 210 E HA -0.108 4.242 4.350 0.000 0.000 0.193 210 E C 1.800 178.351 176.600 -0.082 0.000 0.989 210 E CA 1.491 57.871 56.400 -0.033 0.000 0.800 210 E CB -0.435 29.270 29.700 0.009 0.000 0.746 210 E HN 0.256 nan 8.360 nan 0.000 0.452 211 V N -0.026 119.913 119.914 0.042 0.000 2.469 211 V HA -0.344 3.776 4.120 0.000 0.000 0.251 211 V C 2.487 178.715 176.094 0.223 0.000 1.064 211 V CA 1.700 64.099 62.300 0.165 0.000 1.066 211 V CB -0.604 31.401 31.823 0.302 0.000 0.667 211 V HN 0.477 nan 8.190 nan 0.000 0.461 212 C N -0.179 119.183 119.300 0.103 0.000 2.432 212 C HA -0.119 4.341 4.460 0.000 0.000 0.277 212 C C 2.596 177.577 174.990 -0.017 0.000 1.249 212 C CA 0.749 59.791 59.018 0.039 0.000 1.725 212 C CB -0.853 26.875 27.740 -0.020 0.000 2.028 212 C HN 0.496 nan 8.230 nan 0.000 0.477 213 I N 0.570 121.109 120.570 -0.051 0.000 2.226 213 I HA -0.204 3.966 4.170 0.000 0.000 0.245 213 I C 2.645 178.786 176.117 0.041 0.000 1.100 213 I CA 1.452 62.700 61.300 -0.086 0.000 1.374 213 I CB -1.042 36.912 38.000 -0.077 0.000 1.057 213 I HN 0.464 nan 8.210 nan 0.000 0.413 214 Q N 0.894 120.725 119.800 0.051 0.000 2.079 214 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 214 Q C 2.468 178.707 176.000 0.399 0.000 0.974 214 Q CA 1.674 57.603 55.803 0.210 0.000 0.840 214 Q CB -0.465 28.188 28.738 -0.142 0.000 0.898 214 Q HN 0.537 nan 8.270 nan 0.000 0.430 215 A N 1.221 124.198 122.820 0.262 0.000 1.948 215 A HA -0.172 4.148 4.320 0.000 0.000 0.220 215 A C 2.251 179.869 177.584 0.057 0.000 1.177 215 A CA 1.196 53.152 52.037 -0.135 0.000 0.636 215 A CB -0.793 18.197 19.000 -0.017 0.000 0.815 215 A HN 0.333 nan 8.150 nan 0.000 0.449 216 L N -1.015 120.248 121.223 0.066 0.000 2.079 216 L HA -0.181 4.159 4.340 0.000 0.000 0.210 216 L C 2.267 179.234 176.870 0.161 0.000 1.081 216 L CA 1.111 56.031 54.840 0.133 0.000 0.752 216 L CB -0.496 41.605 42.059 0.070 0.000 0.896 216 L HN 0.379 nan 8.230 nan 0.000 0.433 217 L N -2.029 119.253 121.223 0.098 0.000 2.446 217 L HA 0.062 4.402 4.340 0.000 0.000 0.219 217 L C -0.126 176.518 176.870 -0.376 0.000 1.116 217 L CA 0.103 54.862 54.840 -0.136 0.000 0.844 217 L CB 0.091 42.009 42.059 -0.235 0.000 0.970 217 L HN 0.016 nan 8.230 nan 0.000 0.457 218 F N -0.366 119.595 119.950 0.017 0.000 2.477 218 F HA 0.264 4.791 4.527 0.000 0.000 0.335 218 F C 1.291 177.029 175.800 -0.104 0.000 1.130 218 F CA -0.817 57.177 58.000 -0.009 0.000 0.948 218 F CB 1.278 40.323 39.000 0.075 0.000 1.154 218 F HN -0.188 nan 8.300 nan 0.000 0.439 219 E N 1.839 122.090 120.200 0.086 0.000 2.209 219 E HA -0.193 4.157 4.350 0.000 0.000 0.196 219 E C 1.349 177.934 176.600 -0.024 0.000 0.993 219 E CA 1.278 57.672 56.400 -0.010 0.000 0.819 219 E CB 0.076 29.777 29.700 0.002 0.000 0.745 219 E HN 0.728 nan 8.360 nan 0.000 0.477 220 E N 0.438 120.672 120.200 0.056 0.000 2.401 220 E HA -0.080 4.270 4.350 0.000 0.000 0.199 220 E C 1.661 178.232 176.600 -0.048 0.000 1.023 220 E CA 0.877 57.299 56.400 0.038 0.000 0.859 220 E CB -0.084 29.686 29.700 0.117 0.000 0.780 220 E HN 0.262 nan 8.360 nan 0.000 0.523 221 A N 0.582 123.251 122.820 -0.251 0.000 2.081 221 A HA 0.004 4.324 4.320 0.000 0.000 0.214 221 A C 0.768 178.237 177.584 -0.191 0.000 1.158 221 A CA 0.155 51.947 52.037 -0.408 0.000 0.724 221 A CB 0.069 18.490 19.000 -0.965 0.000 0.826 221 A HN 0.004 nan 8.150 nan 0.000 0.463 222 K N 1.293 121.542 120.400 -0.252 0.000 2.436 222 K HA 0.083 4.403 4.320 0.000 0.000 0.275 222 K C -0.330 176.074 176.600 -0.326 0.000 0.999 222 K CA 0.031 56.105 56.287 -0.354 0.000 0.980 222 K CB 0.128 32.389 32.500 -0.397 0.000 0.919 222 K HN 0.376 nan 8.250 nan 0.000 0.484 223 N N 1.453 119.810 118.700 -0.572 0.000 2.721 223 N HA -0.169 4.571 4.740 0.000 0.000 0.249 223 N C -1.052 174.160 175.510 -0.496 0.000 1.072 223 N CA 1.245 53.769 53.050 -0.876 0.000 0.710 223 N CB -0.617 37.629 38.487 -0.402 0.000 0.993 223 N HN 0.462 nan 8.380 nan 0.000 0.547 224 K N 0.258 120.475 120.400 -0.306 0.000 2.259 224 K HA 0.810 5.130 4.320 0.000 0.000 0.249 224 K C -0.185 176.537 176.600 0.205 0.000 0.942 224 K CA -0.599 55.724 56.287 0.061 0.000 0.816 224 K CB 2.428 35.058 32.500 0.216 0.000 1.155 224 K HN 0.176 nan 8.250 nan 0.000 0.428 225 A N 2.843 125.825 122.820 0.270 0.000 2.375 225 A HA 0.778 5.098 4.320 0.000 0.000 0.295 225 A C -1.153 176.555 177.584 0.208 0.000 1.066 225 A CA -0.764 51.375 52.037 0.169 0.000 0.722 225 A CB 0.325 19.398 19.000 0.121 0.000 1.206 225 A HN 0.619 nan 8.150 nan 0.000 0.435 226 F N -0.101 119.888 119.950 0.064 0.000 2.626 226 F HA 0.772 5.299 4.527 0.000 0.000 0.311 226 F C -1.066 174.748 175.800 0.024 0.000 1.088 226 F CA -1.278 56.748 58.000 0.044 0.000 0.949 226 F CB 1.100 40.144 39.000 0.073 0.000 1.322 226 F HN 0.321 nan 8.300 nan 0.000 0.461 227 D N 2.052 122.558 120.400 0.177 0.000 2.210 227 D HA 0.450 5.090 4.640 0.000 0.000 0.249 227 D C -1.144 175.293 176.300 0.228 0.000 1.062 227 D CA -0.050 54.005 54.000 0.091 0.000 0.891 227 D CB 2.315 43.148 40.800 0.056 0.000 1.186 227 D HN 0.617 nan 8.370 nan 0.000 0.432 228 L N 1.514 122.828 121.223 0.152 0.000 2.325 228 L HA 0.654 4.994 4.340 0.000 0.000 0.281 228 L C 0.023 176.953 176.870 0.100 0.000 1.004 228 L CA -0.092 54.866 54.840 0.196 0.000 0.823 228 L CB 1.472 43.668 42.059 0.229 0.000 1.236 228 L HN 0.429 nan 8.230 nan 0.000 0.415 229 G N 2.129 110.977 108.800 0.080 0.000 3.042 229 G HA2 0.779 4.739 3.960 0.000 0.000 0.278 229 G HA3 0.779 4.739 3.960 0.000 0.000 0.278 229 G C -1.442 173.479 174.900 0.035 0.000 1.371 229 G CA -0.085 45.043 45.100 0.047 0.000 1.009 229 G HN 0.817 nan 8.290 nan 0.000 0.523 230 S N -1.207 114.506 115.700 0.021 0.000 2.570 230 S HA 0.603 5.073 4.470 0.000 0.000 0.270 230 S C -1.132 173.469 174.600 0.002 0.000 1.149 230 S CA -0.941 57.264 58.200 0.009 0.000 0.837 230 S CB 2.136 65.346 63.200 0.016 0.000 1.124 230 S HN 0.536 nan 8.310 nan 0.000 0.465 231 K N 1.453 121.848 120.400 -0.009 0.000 2.218 231 K HA 0.431 4.751 4.320 0.000 0.000 0.276 231 K C -2.617 173.980 176.600 -0.005 0.000 1.022 231 K CA -2.001 54.280 56.287 -0.009 0.000 0.946 231 K CB 0.482 32.971 32.500 -0.019 0.000 1.000 231 K HN 0.413 nan 8.250 nan 0.000 0.468 232 P HA -0.138 nan 4.420 nan 0.000 0.266 232 P C -0.615 176.684 177.300 -0.002 0.000 1.186 232 P CA 0.272 63.372 63.100 0.000 0.000 0.767 232 P CB 0.390 32.090 31.700 0.000 0.000 0.820 233 E N 1.630 121.831 120.200 0.001 0.000 2.351 233 E HA 0.214 4.564 4.350 0.000 0.000 0.266 233 E C 1.042 177.641 176.600 -0.002 0.000 1.031 233 E CA 0.674 57.074 56.400 0.001 0.000 0.911 233 E CB -0.610 29.093 29.700 0.005 0.000 0.986 233 E HN 0.736 nan 8.360 nan 0.000 0.446 234 G N 3.207 112.003 108.800 -0.005 0.000 2.232 234 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 234 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 234 G C 0.858 175.753 174.900 -0.009 0.000 0.996 234 G CA 0.404 45.501 45.100 -0.006 0.000 0.626 234 G HN 0.690 nan 8.290 nan 0.000 0.509 235 T N -1.947 112.601 114.554 -0.010 0.000 3.169 235 T HA 0.600 4.950 4.350 0.000 0.000 0.250 235 T C 0.558 175.247 174.700 -0.018 0.000 1.111 235 T CA 1.278 63.370 62.100 -0.012 0.000 1.010 235 T CB 0.567 69.429 68.868 -0.011 0.000 0.984 235 T HN 1.500 nan 8.240 nan 0.000 0.537 236 S N -0.404 115.284 115.700 -0.021 0.000 2.656 236 S HA 0.392 4.862 4.470 0.000 0.000 0.265 236 S C -1.263 173.317 174.600 -0.032 0.000 1.110 236 S CA -0.784 57.398 58.200 -0.029 0.000 0.821 236 S CB 0.716 63.894 63.200 -0.036 0.000 1.099 236 S HN 0.353 nan 8.310 nan 0.000 0.471 237 T N 4.026 118.555 114.554 -0.041 0.000 2.851 237 T HA 0.421 4.771 4.350 0.000 0.000 0.298 237 T C -2.630 172.034 174.700 -0.061 0.000 0.977 237 T CA -0.585 61.487 62.100 -0.046 0.000 1.126 237 T CB 0.453 69.290 68.868 -0.051 0.000 0.916 237 T HN 0.350 nan 8.240 nan 0.000 0.529 238 P HA 0.074 nan 4.420 nan 0.000 0.264 238 P C -0.032 177.198 177.300 -0.117 0.000 1.183 238 P CA -0.080 62.984 63.100 -0.061 0.000 0.763 238 P CB 0.088 31.771 31.700 -0.028 0.000 0.807 239 T N 3.914 118.363 114.554 -0.176 0.000 2.817 239 T HA 0.060 4.410 4.350 0.000 0.000 0.295 239 T C 1.090 175.550 174.700 -0.401 0.000 0.958 239 T CA 0.339 62.221 62.100 -0.363 0.000 1.157 239 T CB 0.231 68.794 68.868 -0.508 0.000 0.898 239 T HN 0.378 nan 8.240 nan 0.000 0.536 240 K N 1.196 121.373 120.400 -0.373 0.000 2.502 240 K HA 0.090 4.410 4.320 0.000 0.000 0.211 240 K C 0.127 176.617 176.600 -0.185 0.000 1.259 240 K CA -0.164 56.015 56.287 -0.180 0.000 0.983 240 K CB 0.751 33.218 32.500 -0.055 0.000 1.054 240 K HN 0.384 nan 8.250 nan 0.000 0.572 241 D N 0.177 120.352 120.400 -0.374 0.000 2.458 241 D HA 0.121 4.761 4.640 0.000 0.000 0.258 241 D C -0.005 176.029 176.300 -0.444 0.000 1.134 241 D CA -0.532 53.320 54.000 -0.247 0.000 0.915 241 D CB 0.116 40.807 40.800 -0.182 0.000 1.028 241 D HN -0.089 nan 8.370 nan 0.000 0.508 242 F N 1.799 121.583 119.950 -0.277 0.000 2.558 242 F HA 0.091 4.618 4.527 0.000 0.000 0.298 242 F C 2.430 177.746 175.800 -0.806 0.000 1.119 242 F CA 0.274 57.964 58.000 -0.516 0.000 1.451 242 F CB 0.110 38.968 39.000 -0.237 0.000 1.091 242 F HN 0.286 nan 8.300 nan 0.000 0.563 243 K N 1.114 121.012 120.400 -0.836 0.000 2.009 243 K HA -0.210 4.110 4.320 0.000 0.000 0.210 243 K C 2.339 178.778 176.600 -0.268 0.000 1.049 243 K CA 1.525 57.441 56.287 -0.617 0.000 0.929 243 K CB -0.376 31.990 32.500 -0.222 0.000 0.714 243 K HN 0.178 nan 8.250 nan 0.000 0.440 244 A N 1.285 123.961 122.820 -0.241 0.000 1.908 244 A HA -0.167 4.153 4.320 0.000 0.000 0.218 244 A C 2.103 179.549 177.584 -0.230 0.000 1.181 244 A CA 1.526 53.451 52.037 -0.187 0.000 0.627 244 A CB -0.703 18.191 19.000 -0.177 0.000 0.818 244 A HN 0.420 nan 8.150 nan 0.000 0.445 245 L N -1.512 119.495 121.223 -0.359 0.000 2.017 245 L HA -0.096 4.244 4.340 0.000 0.000 0.208 245 L C 2.179 178.781 176.870 -0.447 0.000 1.073 245 L CA 1.997 56.559 54.840 -0.463 0.000 0.745 245 L CB -0.705 40.959 42.059 -0.659 0.000 0.894 245 L HN 0.354 nan 8.230 nan 0.000 0.432 246 F N -0.858 118.940 119.950 -0.253 0.000 2.234 246 F HA -0.108 4.419 4.527 0.000 0.000 0.299 246 F C 2.669 178.370 175.800 -0.165 0.000 1.087 246 F CA 1.231 59.096 58.000 -0.225 0.000 1.340 246 F CB -1.128 37.795 39.000 -0.127 0.000 1.031 246 F HN 0.024 nan 8.300 nan 0.000 0.500 247 S N -0.326 115.384 115.700 0.016 0.000 2.399 247 S HA -0.204 4.267 4.470 0.000 0.000 0.231 247 S C 1.811 176.396 174.600 -0.025 0.000 1.022 247 S CA 1.035 59.235 58.200 -0.000 0.000 0.983 247 S CB -0.411 62.776 63.200 -0.020 0.000 0.803 247 S HN 0.522 nan 8.310 nan 0.000 0.480 248 Q N 0.741 120.498 119.800 -0.071 0.000 2.500 248 Q HA 0.052 4.392 4.340 0.000 0.000 0.213 248 Q C 0.005 175.978 176.000 -0.046 0.000 0.974 248 Q CA 0.377 56.139 55.803 -0.068 0.000 0.918 248 Q CB -0.275 28.402 28.738 -0.103 0.000 0.980 248 Q HN 0.295 nan 8.270 nan 0.000 0.505 249 V N 1.417 121.312 119.914 -0.032 0.000 2.509 249 V HA 0.145 4.265 4.120 0.000 0.000 0.284 249 V C 0.982 177.108 176.094 0.053 0.000 1.047 249 V CA 0.332 62.648 62.300 0.026 0.000 0.952 249 V CB 1.462 33.327 31.823 0.069 0.000 0.988 249 V HN 0.376 nan 8.190 nan 0.000 0.469 250 T N -1.322 113.272 114.554 0.067 0.000 3.009 250 T HA 0.127 4.477 4.350 0.000 0.000 0.267 250 T C 0.590 175.339 174.700 0.083 0.000 0.942 250 T CA 0.119 62.255 62.100 0.061 0.000 0.883 250 T CB 0.196 69.090 68.868 0.043 0.000 1.192 250 T HN 0.519 nan 8.240 nan 0.000 0.524 251 S N 2.135 117.900 115.700 0.108 0.000 2.580 251 S HA 0.492 4.962 4.470 0.000 0.000 0.274 251 S C 0.687 175.389 174.600 0.171 0.000 1.329 251 S CA -0.928 57.352 58.200 0.133 0.000 1.036 251 S CB 1.300 64.578 63.200 0.129 0.000 0.919 251 S HN 0.170 nan 8.310 nan 0.000 0.515 252 R N 0.029 120.658 120.500 0.216 0.000 2.282 252 R HA 0.447 4.787 4.340 0.000 0.000 0.195 252 R C -0.372 176.221 176.300 0.488 0.000 0.909 252 R CA 0.211 56.495 56.100 0.307 0.000 1.039 252 R CB -0.338 30.131 30.300 0.281 0.000 1.015 252 R HN 0.632 nan 8.270 nan 0.000 0.513 253 F N 0.000 120.054 119.950 0.174 0.000 2.286 253 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 253 F CA 0.000 58.078 58.000 0.130 0.000 1.383 253 F CB 0.000 39.045 39.000 0.074 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574