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 3ftp_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKTLDKQVAI VTGASRGIGR AIALELARRG AMVIGTATTE AGAEGIGAAF DATA SEQUENCE KQAGLEGRGA VLNVNDATAV DALVESTLKE FGALNVLVNN AGITQDQLAM DATA SEQUENCE RMKDDEWDAV IDTNLKAVFR LSRAVLRPMM KARGGRIVNI TSVVGSAGNP DATA SEQUENCE GQVNYAAAKA GVAGMTRALA REIGSRGITV NCVAPGFIDT DMTKGLPQEQ DATA SEQUENCE QTALKTQIPL GRLGSPEDIA HAVAFLASPQ AGYITGTTLH VNGGMFMS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.034 0.000 2.045 2 D CA 0.000 54.022 54.000 0.037 0.000 0.868 2 D CB 0.000 40.820 40.800 0.033 0.000 0.688 3 K N 1.482 121.896 120.400 0.024 0.000 3.225 3 K HA 0.475 4.795 4.320 0.000 0.000 0.282 3 K C 1.763 178.370 176.600 0.011 0.000 1.060 3 K CA 1.292 57.588 56.287 0.015 0.000 1.186 3 K CB -1.563 30.942 32.500 0.009 0.000 1.214 3 K HN 0.958 nan 8.250 nan 0.000 0.428 4 T N -2.274 112.291 114.554 0.018 0.000 2.946 4 T HA -0.075 4.275 4.350 0.000 0.000 0.271 4 T C 1.356 176.054 174.700 -0.002 0.000 1.104 4 T CA 1.136 63.242 62.100 0.011 0.000 1.114 4 T CB -0.409 68.472 68.868 0.022 0.000 0.867 4 T HN 0.459 nan 8.240 nan 0.000 0.513 5 L N 0.688 121.908 121.223 -0.005 0.000 2.910 5 L HA 0.376 4.717 4.340 0.000 0.000 0.252 5 L C 0.395 177.251 176.870 -0.024 0.000 1.195 5 L CA -0.630 54.199 54.840 -0.019 0.000 1.003 5 L CB -0.137 41.909 42.059 -0.022 0.000 1.328 5 L HN 0.142 nan 8.230 nan 0.000 0.540 6 D N 1.756 122.146 120.400 -0.016 0.000 2.571 6 D HA -0.089 4.551 4.640 0.000 0.000 0.231 6 D C 0.754 177.041 176.300 -0.023 0.000 1.133 6 D CA 0.851 54.840 54.000 -0.018 0.000 0.862 6 D CB 0.495 41.289 40.800 -0.009 0.000 1.179 6 D HN 0.077 nan 8.370 nan 0.000 0.474 7 K N 0.437 120.820 120.400 -0.028 0.000 3.274 7 K HA -0.270 4.050 4.320 0.000 0.000 0.305 7 K C -0.151 176.426 176.600 -0.038 0.000 1.225 7 K CA 0.728 56.999 56.287 -0.027 0.000 0.904 7 K CB -1.063 31.430 32.500 -0.011 0.000 1.227 7 K HN 0.667 nan 8.250 nan 0.000 0.453 8 Q N 0.413 120.182 119.800 -0.053 0.000 2.227 8 Q HA 0.453 4.793 4.340 0.000 0.000 0.245 8 Q C -0.224 175.712 176.000 -0.107 0.000 0.926 8 Q CA -0.511 55.254 55.803 -0.063 0.000 0.895 8 Q CB 1.946 30.652 28.738 -0.053 0.000 1.230 8 Q HN -0.033 nan 8.270 nan 0.000 0.450 9 V N 1.012 120.857 119.914 -0.115 0.000 2.448 9 V HA 0.705 4.825 4.120 0.000 0.000 0.295 9 V C -0.703 175.308 176.094 -0.139 0.000 1.025 9 V CA -0.645 61.543 62.300 -0.188 0.000 0.859 9 V CB 1.462 33.168 31.823 -0.196 0.000 0.988 9 V HN 0.829 nan 8.190 nan 0.000 0.431 10 A N 5.683 128.410 122.820 -0.155 0.000 2.371 10 A HA 0.904 5.224 4.320 0.000 0.000 0.311 10 A C -0.965 176.567 177.584 -0.086 0.000 1.068 10 A CA -0.543 51.437 52.037 -0.095 0.000 0.744 10 A CB 1.128 20.086 19.000 -0.071 0.000 1.239 10 A HN 0.760 nan 8.150 nan 0.000 0.435 11 I N 2.258 122.798 120.570 -0.050 0.000 2.354 11 I HA 0.377 4.547 4.170 0.000 0.000 0.292 11 I C -0.785 175.327 176.117 -0.009 0.000 0.989 11 I CA -0.777 60.508 61.300 -0.026 0.000 1.188 11 I CB 1.971 39.960 38.000 -0.018 0.000 1.342 11 I HN 0.310 nan 8.210 nan 0.000 0.457 12 V N 5.005 124.926 119.914 0.012 0.000 2.334 12 V HA 0.247 4.367 4.120 0.000 0.000 0.281 12 V C 0.410 176.512 176.094 0.014 0.000 1.016 12 V CA -0.650 61.658 62.300 0.014 0.000 0.832 12 V CB 1.405 33.244 31.823 0.028 0.000 0.999 12 V HN 0.834 nan 8.190 nan 0.000 0.439 13 T N 1.048 115.604 114.554 0.005 0.000 2.897 13 T HA 0.540 4.891 4.350 0.000 0.000 0.294 13 T C 0.893 175.596 174.700 0.004 0.000 1.004 13 T CA 0.377 62.481 62.100 0.006 0.000 1.106 13 T CB 1.290 70.159 68.868 0.001 0.000 0.949 13 T HN 1.887 nan 8.240 nan 0.000 0.520 14 G N 1.448 110.251 108.800 0.004 0.000 2.326 14 G HA2 0.068 4.028 3.960 0.000 0.000 0.286 14 G HA3 0.068 4.028 3.960 0.000 0.000 0.286 14 G C 0.493 175.388 174.900 -0.008 0.000 1.096 14 G CA -0.187 44.914 45.100 0.001 0.000 1.003 14 G HN 1.557 nan 8.290 nan 0.000 0.503 15 A N -0.450 122.363 122.820 -0.011 0.000 2.387 15 A HA 0.670 4.990 4.320 0.000 0.000 0.234 15 A C 2.054 179.603 177.584 -0.058 0.000 1.253 15 A CA 1.613 53.631 52.037 -0.032 0.000 0.894 15 A CB 0.029 19.018 19.000 -0.018 0.000 0.963 15 A HN 1.265 nan 8.150 nan 0.000 0.508 16 S N -0.332 115.344 115.700 -0.040 0.000 2.387 16 S HA 0.149 4.619 4.470 0.000 0.000 0.226 16 S C 1.315 175.881 174.600 -0.055 0.000 1.026 16 S CA 1.477 59.648 58.200 -0.047 0.000 0.972 16 S CB -0.163 63.021 63.200 -0.027 0.000 0.814 16 S HN 0.928 nan 8.310 nan 0.000 0.477 17 R N -0.545 119.929 120.500 -0.044 0.000 2.888 17 R HA 0.677 5.017 4.340 0.000 0.000 0.264 17 R C 1.146 177.424 176.300 -0.037 0.000 1.045 17 R CA -0.034 56.042 56.100 -0.040 0.000 0.962 17 R CB -0.774 29.511 30.300 -0.026 0.000 1.210 17 R HN 0.868 nan 8.270 nan 0.000 0.479 18 G N 0.440 109.221 108.800 -0.032 0.000 2.685 18 G HA2 -0.352 3.609 3.960 0.000 0.000 0.329 18 G HA3 -0.352 3.609 3.960 0.000 0.000 0.329 18 G C 1.354 176.239 174.900 -0.025 0.000 1.271 18 G CA 1.294 46.382 45.100 -0.021 0.000 1.003 18 G HN 1.182 nan 8.290 nan 0.000 0.549 19 I N 1.607 122.170 120.570 -0.013 0.000 2.179 19 I HA -0.067 4.103 4.170 0.000 0.000 0.242 19 I C 3.141 179.242 176.117 -0.027 0.000 1.088 19 I CA 1.914 63.206 61.300 -0.013 0.000 1.357 19 I CB -0.789 37.213 38.000 0.003 0.000 1.051 19 I HN 0.577 nan 8.210 nan 0.000 0.409 20 G N 0.389 109.174 108.800 -0.025 0.000 2.408 20 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 20 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 20 G C 1.787 176.653 174.900 -0.057 0.000 1.150 20 G CA 0.519 45.600 45.100 -0.031 0.000 0.776 20 G HN 0.270 nan 8.290 nan 0.000 0.542 21 R N 0.540 120.995 120.500 -0.075 0.000 2.073 21 R HA 0.010 4.351 4.340 0.000 0.000 0.234 21 R C 2.837 179.061 176.300 -0.126 0.000 1.134 21 R CA 1.529 57.553 56.100 -0.126 0.000 0.952 21 R CB -0.423 29.805 30.300 -0.120 0.000 0.850 21 R HN 0.265 nan 8.270 nan 0.000 0.433 22 A N 0.976 123.743 122.820 -0.090 0.000 1.933 22 A HA -0.124 4.196 4.320 0.000 0.000 0.218 22 A C 2.151 179.680 177.584 -0.092 0.000 1.175 22 A CA 1.319 53.302 52.037 -0.090 0.000 0.628 22 A CB -0.451 18.505 19.000 -0.073 0.000 0.814 22 A HN 0.369 nan 8.150 nan 0.000 0.444 23 I N -0.199 120.329 120.570 -0.069 0.000 2.142 23 I HA -0.304 3.866 4.170 0.000 0.000 0.240 23 I C 3.020 179.123 176.117 -0.022 0.000 1.078 23 I CA 1.145 62.415 61.300 -0.050 0.000 1.343 23 I CB -0.427 37.556 38.000 -0.029 0.000 1.046 23 I HN 0.353 nan 8.210 nan 0.000 0.405 24 A N 1.004 123.813 122.820 -0.018 0.000 1.873 24 A HA -0.231 4.089 4.320 0.000 0.000 0.218 24 A C 2.318 179.980 177.584 0.130 0.000 1.193 24 A CA 1.834 53.908 52.037 0.062 0.000 0.629 24 A CB -1.133 17.848 19.000 -0.032 0.000 0.826 24 A HN 0.404 nan 8.150 nan 0.000 0.447 25 L N -1.218 119.989 121.223 -0.026 0.000 2.042 25 L HA -0.216 4.124 4.340 0.000 0.000 0.210 25 L C 2.730 179.637 176.870 0.061 0.000 1.076 25 L CA 1.847 56.704 54.840 0.029 0.000 0.749 25 L CB -0.502 41.511 42.059 -0.077 0.000 0.893 25 L HN 0.486 nan 8.230 nan 0.000 0.432 26 E N 0.600 120.795 120.200 -0.009 0.000 2.072 26 E HA -0.174 4.176 4.350 0.000 0.000 0.191 26 E C 2.180 178.788 176.600 0.014 0.000 0.985 26 E CA 1.207 57.589 56.400 -0.029 0.000 0.801 26 E CB -0.219 29.398 29.700 -0.139 0.000 0.750 26 E HN 0.367 nan 8.360 nan 0.000 0.452 27 L N -0.222 121.017 121.223 0.027 0.000 2.083 27 L HA -0.131 4.209 4.340 0.000 0.000 0.209 27 L C 2.486 179.375 176.870 0.032 0.000 1.083 27 L CA 1.103 55.959 54.840 0.026 0.000 0.752 27 L CB -0.621 41.449 42.059 0.019 0.000 0.899 27 L HN 0.194 nan 8.230 nan 0.000 0.433 28 A N -0.026 122.844 122.820 0.083 0.000 1.930 28 A HA -0.221 4.099 4.320 0.000 0.000 0.217 28 A C 2.424 180.030 177.584 0.038 0.000 1.175 28 A CA 1.449 53.515 52.037 0.048 0.000 0.627 28 A CB -0.529 18.545 19.000 0.124 0.000 0.815 28 A HN 0.287 nan 8.150 nan 0.000 0.443 29 R N -0.535 120.002 120.500 0.061 0.000 2.127 29 R HA -0.087 4.253 4.340 0.000 0.000 0.238 29 R C 1.321 177.643 176.300 0.036 0.000 1.134 29 R CA 1.161 57.291 56.100 0.049 0.000 0.975 29 R CB -0.084 30.248 30.300 0.054 0.000 0.865 29 R HN 0.333 nan 8.270 nan 0.000 0.447 30 R N -0.746 119.772 120.500 0.031 0.000 2.335 30 R HA 0.111 4.451 4.340 0.000 0.000 0.223 30 R C 0.917 177.221 176.300 0.006 0.000 0.940 30 R CA 0.790 56.904 56.100 0.024 0.000 1.086 30 R CB 0.672 30.989 30.300 0.029 0.000 1.073 30 R HN 0.510 nan 8.270 nan 0.000 0.504 31 G N 0.203 109.001 108.800 -0.004 0.000 2.194 31 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 31 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 31 G C 0.363 175.236 174.900 -0.046 0.000 0.987 31 G CA -0.023 45.065 45.100 -0.020 0.000 0.635 31 G HN 0.571 nan 8.290 nan 0.000 0.520 32 A N 0.251 123.040 122.820 -0.052 0.000 2.462 32 A HA 0.681 5.001 4.320 0.000 0.000 0.243 32 A C 0.497 177.991 177.584 -0.149 0.000 1.076 32 A CA 0.920 52.904 52.037 -0.089 0.000 0.773 32 A CB 0.395 19.351 19.000 -0.074 0.000 1.010 32 A HN 1.330 nan 8.150 nan 0.000 0.493 33 M N 3.396 122.869 119.600 -0.212 0.000 2.146 33 M HA 0.472 4.952 4.480 0.000 0.000 0.352 33 M C -1.104 174.973 176.300 -0.371 0.000 1.343 33 M CA -0.028 55.068 55.300 -0.339 0.000 1.115 33 M CB 0.411 32.732 32.600 -0.465 0.000 1.657 33 M HN 0.281 nan 8.290 nan 0.000 0.471 34 V N 7.570 127.246 119.914 -0.397 0.000 2.487 34 V HA 0.483 4.603 4.120 0.000 0.000 0.298 34 V C -0.346 175.613 176.094 -0.224 0.000 1.028 34 V CA -0.669 61.480 62.300 -0.251 0.000 0.860 34 V CB 1.636 33.416 31.823 -0.071 0.000 0.991 34 V HN 0.772 nan 8.190 nan 0.000 0.427 35 I N 4.306 124.809 120.570 -0.113 0.000 2.307 35 I HA 0.535 4.705 4.170 0.000 0.000 0.289 35 I C 0.923 177.086 176.117 0.076 0.000 1.021 35 I CA -0.058 61.239 61.300 -0.004 0.000 1.224 35 I CB 1.279 39.276 38.000 -0.005 0.000 1.376 35 I HN 0.713 nan 8.210 nan 0.000 0.470 36 G N 3.758 112.659 108.800 0.169 0.000 2.367 36 G HA2 0.560 4.520 3.960 0.000 0.000 0.314 36 G HA3 0.560 4.520 3.960 0.000 0.000 0.314 36 G C -0.172 174.776 174.900 0.080 0.000 1.130 36 G CA -0.306 44.869 45.100 0.125 0.000 0.864 36 G HN 0.564 nan 8.290 nan 0.000 0.486 37 T N -1.240 113.340 114.554 0.044 0.000 2.888 37 T HA 0.809 5.159 4.350 0.000 0.000 0.284 37 T C -0.018 174.693 174.700 0.020 0.000 1.017 37 T CA -0.234 61.886 62.100 0.033 0.000 1.022 37 T CB 2.008 70.891 68.868 0.025 0.000 1.013 37 T HN 1.260 nan 8.240 nan 0.000 0.465 38 A N 1.375 124.206 122.820 0.018 0.000 2.485 38 A HA 0.745 5.065 4.320 0.000 0.000 0.292 38 A C 1.154 178.745 177.584 0.011 0.000 1.147 38 A CA -0.260 51.783 52.037 0.010 0.000 0.750 38 A CB 0.966 19.970 19.000 0.006 0.000 1.331 38 A HN 1.165 nan 8.150 nan 0.000 0.419 39 T N -2.209 112.349 114.554 0.007 0.000 3.067 39 T HA 0.218 4.569 4.350 0.000 0.000 0.261 39 T C 0.769 175.474 174.700 0.008 0.000 1.110 39 T CA 1.406 63.511 62.100 0.008 0.000 1.113 39 T CB -0.703 68.169 68.868 0.006 0.000 0.917 39 T HN 1.369 nan 8.240 nan 0.000 0.499 40 T N -1.813 112.746 114.554 0.008 0.000 2.901 40 T HA 0.504 4.855 4.350 0.000 0.000 0.293 40 T C 0.500 175.206 174.700 0.010 0.000 1.084 40 T CA -0.929 61.175 62.100 0.008 0.000 1.008 40 T CB 2.232 71.103 68.868 0.005 0.000 1.170 40 T HN -0.159 nan 8.240 nan 0.000 0.509 41 E N 0.580 120.787 120.200 0.010 0.000 2.106 41 E HA -0.081 4.269 4.350 0.000 0.000 0.192 41 E C 2.399 179.005 176.600 0.011 0.000 0.984 41 E CA 1.426 57.834 56.400 0.013 0.000 0.806 41 E CB -0.702 29.005 29.700 0.012 0.000 0.750 41 E HN 0.808 nan 8.360 nan 0.000 0.458 42 A N 1.342 124.166 122.820 0.007 0.000 1.908 42 A HA -0.130 4.190 4.320 0.000 0.000 0.218 42 A C 2.489 180.075 177.584 0.003 0.000 1.181 42 A CA 2.042 54.081 52.037 0.005 0.000 0.627 42 A CB -1.126 17.876 19.000 0.002 0.000 0.818 42 A HN 0.344 nan 8.150 nan 0.000 0.445 43 G N -0.586 108.215 108.800 0.002 0.000 2.421 43 G HA2 -0.002 3.958 3.960 0.000 0.000 0.216 43 G HA3 -0.002 3.958 3.960 0.000 0.000 0.216 43 G C 1.787 176.689 174.900 0.004 0.000 1.171 43 G CA 1.510 46.610 45.100 -0.001 0.000 0.775 43 G HN 0.840 nan 8.290 nan 0.000 0.543 44 A N 0.549 123.378 122.820 0.016 0.000 1.908 44 A HA -0.084 4.236 4.320 0.000 0.000 0.218 44 A C 2.169 179.775 177.584 0.036 0.000 1.181 44 A CA 2.126 54.181 52.037 0.031 0.000 0.627 44 A CB -0.462 18.558 19.000 0.035 0.000 0.818 44 A HN 0.498 nan 8.150 nan 0.000 0.445 45 E N -0.718 119.497 120.200 0.026 0.000 2.047 45 E HA -0.090 4.260 4.350 0.000 0.000 0.191 45 E C 2.144 178.756 176.600 0.020 0.000 0.987 45 E CA 0.856 57.273 56.400 0.028 0.000 0.799 45 E CB -0.421 29.291 29.700 0.020 0.000 0.752 45 E HN 0.515 nan 8.360 nan 0.000 0.449 46 G N 1.474 110.276 108.800 0.002 0.000 2.469 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 46 G C 1.581 176.455 174.900 -0.043 0.000 1.150 46 G CA 1.004 46.094 45.100 -0.018 0.000 0.763 46 G HN 0.255 nan 8.290 nan 0.000 0.561 47 I N 1.179 121.725 120.570 -0.040 0.000 2.163 47 I HA -0.116 4.055 4.170 0.000 0.000 0.243 47 I C 3.080 179.184 176.117 -0.021 0.000 1.085 47 I CA 1.124 62.369 61.300 -0.091 0.000 1.347 47 I CB -0.426 37.566 38.000 -0.013 0.000 1.044 47 I HN 0.252 nan 8.210 nan 0.000 0.408 48 G N 0.288 109.155 108.800 0.111 0.000 2.421 48 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 48 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 48 G C 1.849 176.835 174.900 0.144 0.000 1.171 48 G CA 0.777 46.001 45.100 0.206 0.000 0.775 48 G HN 0.493 nan 8.290 nan 0.000 0.543 49 A N 0.962 123.818 122.820 0.060 0.000 1.972 49 A HA 0.270 4.590 4.320 0.000 0.000 0.219 49 A C 2.742 180.332 177.584 0.011 0.000 1.169 49 A CA 2.226 54.284 52.037 0.035 0.000 0.635 49 A CB -0.579 18.428 19.000 0.013 0.000 0.810 49 A HN 0.742 nan 8.150 nan 0.000 0.446 50 A N -1.070 121.718 122.820 -0.054 0.000 1.897 50 A HA 0.150 4.470 4.320 0.000 0.000 0.215 50 A C 1.862 179.389 177.584 -0.095 0.000 1.181 50 A CA 1.227 53.192 52.037 -0.120 0.000 0.620 50 A CB -0.676 18.184 19.000 -0.233 0.000 0.821 50 A HN 0.397 nan 8.150 nan 0.000 0.443 51 F N 0.786 120.734 119.950 -0.004 0.000 2.043 51 F HA -0.186 4.341 4.527 0.000 0.000 0.297 51 F C 2.995 178.795 175.800 -0.001 0.000 1.121 51 F CA 2.088 60.085 58.000 -0.005 0.000 1.199 51 F CB -0.869 38.128 39.000 -0.006 0.000 0.968 51 F HN 0.313 nan 8.300 nan 0.000 0.478 52 K N 0.215 120.734 120.400 0.198 0.000 2.063 52 K HA -0.240 4.080 4.320 0.000 0.000 0.208 52 K C 1.965 178.607 176.600 0.071 0.000 1.048 52 K CA 1.776 58.129 56.287 0.110 0.000 0.928 52 K CB -1.471 31.079 32.500 0.084 0.000 0.713 52 K HN 0.534 nan 8.250 nan 0.000 0.442 53 Q N -0.552 119.278 119.800 0.050 0.000 2.135 53 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 53 Q C 2.118 178.138 176.000 0.032 0.000 0.981 53 Q CA 1.660 57.480 55.803 0.029 0.000 0.856 53 Q CB -0.307 28.436 28.738 0.008 0.000 0.902 53 Q HN 0.584 nan 8.270 nan 0.000 0.425 54 A N -0.374 122.473 122.820 0.046 0.000 2.208 54 A HA 0.285 4.605 4.320 0.000 0.000 0.209 54 A C 1.368 178.989 177.584 0.062 0.000 1.161 54 A CA 0.715 52.781 52.037 0.049 0.000 0.782 54 A CB -0.432 18.601 19.000 0.053 0.000 0.816 54 A HN 0.661 nan 8.150 nan 0.000 0.477 55 G N -0.935 107.905 108.800 0.067 0.000 2.225 55 G HA2 -0.194 3.766 3.960 0.000 0.000 0.264 55 G HA3 -0.194 3.766 3.960 0.000 0.000 0.264 55 G C -0.166 174.771 174.900 0.062 0.000 1.060 55 G CA 0.505 45.638 45.100 0.055 0.000 0.833 55 G HN 0.485 nan 8.290 nan 0.000 0.498 56 L N -0.639 120.643 121.223 0.097 0.000 2.341 56 L HA 0.601 4.941 4.340 0.000 0.000 0.267 56 L C 0.442 177.328 176.870 0.027 0.000 1.009 56 L CA -1.370 53.519 54.840 0.083 0.000 0.819 56 L CB 1.350 43.509 42.059 0.167 0.000 1.323 56 L HN -0.034 nan 8.230 nan 0.000 0.425 57 E N 1.182 121.340 120.200 -0.070 0.000 2.404 57 E HA 0.533 4.883 4.350 0.000 0.000 0.261 57 E C 0.094 176.379 176.600 -0.525 0.000 1.074 57 E CA 0.292 56.582 56.400 -0.183 0.000 0.917 57 E CB 1.334 30.944 29.700 -0.151 0.000 0.965 57 E HN 0.770 nan 8.360 nan 0.000 0.433 58 G N 1.480 109.904 108.800 -0.626 0.000 2.337 58 G HA2 0.129 4.090 3.960 0.000 0.000 0.310 58 G HA3 0.129 4.090 3.960 0.000 0.000 0.310 58 G C -1.202 173.369 174.900 -0.547 0.000 1.534 58 G CA -0.970 43.415 45.100 -1.191 0.000 0.982 58 G HN 0.271 nan 8.290 nan 0.000 0.672 59 R N -0.402 119.943 120.500 -0.258 0.000 2.803 59 R HA 0.781 5.121 4.340 0.000 0.000 0.276 59 R C 0.236 176.674 176.300 0.230 0.000 0.978 59 R CA -0.407 55.736 56.100 0.071 0.000 0.939 59 R CB 2.180 32.517 30.300 0.063 0.000 1.179 59 R HN 0.990 nan 8.270 nan 0.000 0.472 60 G N -0.105 108.813 108.800 0.197 0.000 2.389 60 G HA2 0.647 4.607 3.960 0.000 0.000 0.328 60 G HA3 0.647 4.607 3.960 0.000 0.000 0.328 60 G C -1.106 173.849 174.900 0.091 0.000 1.133 60 G CA -0.340 44.845 45.100 0.142 0.000 0.891 60 G HN 0.617 nan 8.290 nan 0.000 0.485 61 A N 0.951 123.814 122.820 0.072 0.000 2.539 61 A HA 0.716 5.036 4.320 0.000 0.000 0.296 61 A C -0.779 176.828 177.584 0.039 0.000 1.073 61 A CA -0.513 51.556 52.037 0.053 0.000 0.700 61 A CB 1.802 20.835 19.000 0.055 0.000 1.296 61 A HN 0.965 nan 8.150 nan 0.000 0.405 62 V N 1.624 121.556 119.914 0.031 0.000 2.498 62 V HA 0.535 4.655 4.120 0.000 0.000 0.279 62 V C -0.514 175.593 176.094 0.021 0.000 1.048 62 V CA -0.076 62.237 62.300 0.023 0.000 0.967 62 V CB 0.863 32.697 31.823 0.019 0.000 0.988 62 V HN 0.773 nan 8.190 nan 0.000 0.473 63 L N 5.082 126.316 121.223 0.017 0.000 2.493 63 L HA 0.549 4.889 4.340 0.000 0.000 0.265 63 L C -0.749 176.128 176.870 0.012 0.000 0.954 63 L CA -0.341 54.508 54.840 0.015 0.000 0.844 63 L CB 2.154 44.222 42.059 0.015 0.000 1.302 63 L HN 0.629 nan 8.230 nan 0.000 0.405 64 N N 3.228 121.935 118.700 0.011 0.000 2.485 64 N HA 0.204 4.944 4.740 0.000 0.000 0.243 64 N C 0.894 176.410 175.510 0.010 0.000 0.987 64 N CA -0.107 52.950 53.050 0.010 0.000 0.940 64 N CB 1.408 39.902 38.487 0.011 0.000 1.122 64 N HN 0.541 nan 8.380 nan 0.000 0.509 65 V N 1.437 121.357 119.914 0.009 0.000 3.026 65 V HA -0.080 4.040 4.120 0.000 0.000 0.265 65 V C 0.932 177.033 176.094 0.011 0.000 1.121 65 V CA 1.494 63.799 62.300 0.008 0.000 1.142 65 V CB -0.910 30.916 31.823 0.006 0.000 0.730 65 V HN 0.552 nan 8.190 nan 0.000 0.503 66 N N 0.651 119.359 118.700 0.013 0.000 2.461 66 N HA 0.015 4.755 4.740 0.000 0.000 0.188 66 N C 0.321 175.842 175.510 0.018 0.000 1.134 66 N CA 0.536 53.596 53.050 0.017 0.000 0.878 66 N CB 0.036 38.532 38.487 0.015 0.000 0.972 66 N HN 0.521 nan 8.380 nan 0.000 0.456 67 D N 0.375 120.783 120.400 0.014 0.000 2.412 67 D HA 0.279 4.919 4.640 0.000 0.000 0.224 67 D C 0.635 176.942 176.300 0.012 0.000 1.093 67 D CA -0.462 53.546 54.000 0.014 0.000 0.850 67 D CB 1.085 41.892 40.800 0.012 0.000 1.046 67 D HN 0.108 nan 8.370 nan 0.000 0.507 68 A N 3.133 125.962 122.820 0.014 0.000 1.933 68 A HA -0.142 4.179 4.320 0.000 0.000 0.218 68 A C 2.034 179.622 177.584 0.007 0.000 1.175 68 A CA 1.599 53.643 52.037 0.011 0.000 0.628 68 A CB -0.449 18.562 19.000 0.017 0.000 0.814 68 A HN 0.598 nan 8.150 nan 0.000 0.444 69 T N 0.200 114.759 114.554 0.008 0.000 2.708 69 T HA -0.027 4.323 4.350 0.000 0.000 0.266 69 T C 2.220 176.924 174.700 0.005 0.000 1.037 69 T CA 1.634 63.738 62.100 0.006 0.000 1.146 69 T CB -0.401 68.471 68.868 0.007 0.000 0.865 69 T HN 0.594 nan 8.240 nan 0.000 0.435 70 A N 0.783 123.607 122.820 0.007 0.000 1.930 70 A HA 0.004 4.324 4.320 0.000 0.000 0.217 70 A C 2.569 180.157 177.584 0.006 0.000 1.175 70 A CA 1.069 53.111 52.037 0.008 0.000 0.627 70 A CB -0.903 18.103 19.000 0.010 0.000 0.815 70 A HN 0.345 nan 8.150 nan 0.000 0.443 71 V N 0.623 120.539 119.914 0.003 0.000 2.295 71 V HA -0.246 3.874 4.120 0.000 0.000 0.246 71 V C 2.179 178.270 176.094 -0.005 0.000 1.049 71 V CA 2.375 64.674 62.300 -0.002 0.000 1.024 71 V CB -0.724 31.095 31.823 -0.007 0.000 0.648 71 V HN 0.490 nan 8.190 nan 0.000 0.447 72 D N 0.094 120.491 120.400 -0.005 0.000 2.144 72 D HA -0.076 4.564 4.640 0.000 0.000 0.200 72 D C 2.226 178.525 176.300 -0.002 0.000 0.978 72 D CA 1.501 55.497 54.000 -0.007 0.000 0.833 72 D CB -0.275 40.521 40.800 -0.007 0.000 0.961 72 D HN 0.422 nan 8.370 nan 0.000 0.470 73 A N 0.866 123.687 122.820 0.002 0.000 1.908 73 A HA -0.163 4.157 4.320 0.000 0.000 0.218 73 A C 2.150 179.740 177.584 0.011 0.000 1.181 73 A CA 1.067 53.107 52.037 0.005 0.000 0.627 73 A CB -0.715 18.289 19.000 0.006 0.000 0.818 73 A HN 0.259 nan 8.150 nan 0.000 0.445 74 L N -0.065 121.167 121.223 0.014 0.000 2.083 74 L HA -0.092 4.248 4.340 0.000 0.000 0.209 74 L C 2.351 179.237 176.870 0.026 0.000 1.083 74 L CA 1.812 56.666 54.840 0.024 0.000 0.752 74 L CB -0.507 41.565 42.059 0.021 0.000 0.899 74 L HN 0.153 nan 8.230 nan 0.000 0.433 75 V N -0.251 119.671 119.914 0.013 0.000 2.295 75 V HA -0.293 3.827 4.120 0.000 0.000 0.246 75 V C 2.566 178.671 176.094 0.017 0.000 1.049 75 V CA 1.991 64.298 62.300 0.011 0.000 1.024 75 V CB -0.664 31.155 31.823 -0.006 0.000 0.648 75 V HN 0.585 nan 8.190 nan 0.000 0.447 76 E N 0.812 121.018 120.200 0.010 0.000 2.038 76 E HA -0.247 4.104 4.350 0.000 0.000 0.195 76 E C 2.371 178.978 176.600 0.012 0.000 1.000 76 E CA 1.879 58.284 56.400 0.007 0.000 0.803 76 E CB -0.162 29.538 29.700 0.001 0.000 0.750 76 E HN 0.735 nan 8.360 nan 0.000 0.448 77 S N -0.499 115.211 115.700 0.016 0.000 2.382 77 S HA -0.142 4.329 4.470 0.000 0.000 0.228 77 S C 2.079 176.702 174.600 0.038 0.000 1.027 77 S CA 1.601 59.808 58.200 0.011 0.000 0.991 77 S CB -0.652 62.557 63.200 0.015 0.000 0.823 77 S HN 0.211 nan 8.310 nan 0.000 0.469 78 T N 2.993 117.607 114.554 0.100 0.000 2.777 78 T HA 0.136 4.486 4.350 0.000 0.000 0.266 78 T C 1.741 176.558 174.700 0.196 0.000 1.040 78 T CA 1.406 63.642 62.100 0.227 0.000 1.141 78 T CB -0.514 68.449 68.868 0.159 0.000 0.868 78 T HN 0.305 nan 8.240 nan 0.000 0.444 79 L N 0.664 121.942 121.223 0.091 0.000 2.083 79 L HA -0.074 4.266 4.340 0.000 0.000 0.209 79 L C 2.673 179.558 176.870 0.025 0.000 1.083 79 L CA 1.320 56.196 54.840 0.060 0.000 0.752 79 L CB -0.432 41.645 42.059 0.030 0.000 0.899 79 L HN 0.217 nan 8.230 nan 0.000 0.433 80 K N 0.425 120.821 120.400 -0.006 0.000 2.025 80 K HA -0.246 4.074 4.320 0.000 0.000 0.207 80 K C 2.098 178.629 176.600 -0.115 0.000 1.049 80 K CA 1.753 58.012 56.287 -0.047 0.000 0.933 80 K CB 0.023 32.494 32.500 -0.048 0.000 0.714 80 K HN 0.255 nan 8.250 nan 0.000 0.438 81 E N -1.088 118.987 120.200 -0.207 0.000 2.112 81 E HA -0.104 4.246 4.350 0.000 0.000 0.190 81 E C 0.975 177.221 176.600 -0.590 0.000 0.979 81 E CA 0.897 56.996 56.400 -0.502 0.000 0.814 81 E CB 0.140 29.332 29.700 -0.847 0.000 0.762 81 E HN 0.333 nan 8.360 nan 0.000 0.460 82 F N -1.155 118.781 119.950 -0.023 0.000 2.706 82 F HA 0.381 4.909 4.527 0.000 0.000 0.308 82 F C 1.510 177.296 175.800 -0.023 0.000 1.095 82 F CA 0.382 58.366 58.000 -0.026 0.000 1.244 82 F CB 1.185 40.166 39.000 -0.031 0.000 1.063 82 F HN 0.165 nan 8.300 nan 0.000 0.582 83 G N 0.883 109.743 108.800 0.100 0.000 2.189 83 G HA2 -0.040 3.920 3.960 0.000 0.000 0.267 83 G HA3 -0.040 3.920 3.960 0.000 0.000 0.267 83 G C 0.181 175.117 174.900 0.060 0.000 0.975 83 G CA 0.249 45.384 45.100 0.058 0.000 0.644 83 G HN 0.893 nan 8.290 nan 0.000 0.537 84 A N -1.260 121.611 122.820 0.085 0.000 2.608 84 A HA 0.807 5.127 4.320 0.000 0.000 0.292 84 A C -1.261 176.345 177.584 0.037 0.000 1.066 84 A CA -0.037 52.027 52.037 0.045 0.000 0.676 84 A CB 1.430 20.448 19.000 0.031 0.000 1.277 84 A HN 1.317 nan 8.150 nan 0.000 0.413 85 L N 1.803 123.030 121.223 0.007 0.000 2.518 85 L HA 0.417 4.758 4.340 0.000 0.000 0.262 85 L C -0.282 176.573 176.870 -0.025 0.000 0.982 85 L CA -0.365 54.469 54.840 -0.011 0.000 0.873 85 L CB 1.406 43.463 42.059 -0.005 0.000 1.198 85 L HN 0.963 nan 8.230 nan 0.000 0.427 86 N N 1.793 120.470 118.700 -0.038 0.000 2.454 86 N HA 0.168 4.908 4.740 0.000 0.000 0.177 86 N C -0.706 174.778 175.510 -0.042 0.000 1.049 86 N CA 0.126 53.153 53.050 -0.038 0.000 0.887 86 N CB 1.078 39.540 38.487 -0.042 0.000 1.095 86 N HN 0.193 nan 8.380 nan 0.000 0.446 87 V N 1.578 121.463 119.914 -0.048 0.000 2.686 87 V HA 0.411 4.531 4.120 0.000 0.000 0.306 87 V C -1.468 174.600 176.094 -0.042 0.000 1.065 87 V CA -0.889 61.383 62.300 -0.046 0.000 0.894 87 V CB 2.362 34.157 31.823 -0.047 0.000 1.004 87 V HN -0.004 nan 8.190 nan 0.000 0.424 88 L N 6.098 127.298 121.223 -0.038 0.000 2.325 88 L HA 0.774 5.114 4.340 0.000 0.000 0.281 88 L C -0.775 176.077 176.870 -0.030 0.000 1.004 88 L CA -0.142 54.678 54.840 -0.034 0.000 0.823 88 L CB 1.882 43.919 42.059 -0.037 0.000 1.236 88 L HN 0.442 nan 8.230 nan 0.000 0.415 89 V N 5.006 124.906 119.914 -0.023 0.000 2.334 89 V HA 0.393 4.513 4.120 0.000 0.000 0.281 89 V C -0.166 175.918 176.094 -0.017 0.000 1.016 89 V CA -0.558 61.730 62.300 -0.020 0.000 0.832 89 V CB 1.237 33.051 31.823 -0.014 0.000 0.999 89 V HN 0.787 nan 8.190 nan 0.000 0.439 90 N N 4.018 122.706 118.700 -0.020 0.000 2.521 90 N HA 0.212 4.952 4.740 0.000 0.000 0.236 90 N C 0.762 176.264 175.510 -0.014 0.000 1.067 90 N CA -0.160 52.880 53.050 -0.017 0.000 0.939 90 N CB 0.246 38.720 38.487 -0.021 0.000 1.201 90 N HN 0.659 nan 8.380 nan 0.000 0.511 91 N N 1.517 120.213 118.700 -0.007 0.000 2.177 91 N HA 0.111 4.851 4.740 0.000 0.000 0.218 91 N C -0.465 175.050 175.510 0.007 0.000 1.182 91 N CA -0.229 52.820 53.050 -0.001 0.000 0.882 91 N CB 0.513 38.999 38.487 -0.002 0.000 1.052 91 N HN 0.411 nan 8.380 nan 0.000 0.519 92 A N 0.349 123.172 122.820 0.005 0.000 2.425 92 A HA 0.607 4.928 4.320 0.000 0.000 0.249 92 A C 0.406 178.001 177.584 0.019 0.000 1.084 92 A CA 0.260 52.303 52.037 0.010 0.000 0.781 92 A CB 0.431 19.435 19.000 0.007 0.000 1.019 92 A HN 0.251 nan 8.150 nan 0.000 0.490 93 G N 0.895 109.714 108.800 0.032 0.000 2.219 93 G HA2 0.510 4.470 3.960 0.000 0.000 0.304 93 G HA3 0.510 4.470 3.960 0.000 0.000 0.304 93 G C -0.835 174.112 174.900 0.077 0.000 1.712 93 G CA -0.187 44.950 45.100 0.062 0.000 0.905 93 G HN 1.440 nan 8.290 nan 0.000 0.706 94 I N -0.497 120.120 120.570 0.077 0.000 2.750 94 I HA 0.929 5.100 4.170 0.000 0.000 0.308 94 I C 0.327 176.481 176.117 0.063 0.000 1.016 94 I CA -1.062 60.266 61.300 0.045 0.000 1.098 94 I CB 2.505 40.516 38.000 0.017 0.000 1.279 94 I HN 0.526 nan 8.210 nan 0.000 0.454 95 T N 0.833 115.354 114.554 -0.055 0.000 2.902 95 T HA 0.481 4.832 4.350 0.000 0.000 0.283 95 T C -0.337 174.329 174.700 -0.056 0.000 1.009 95 T CA -0.650 61.369 62.100 -0.135 0.000 1.051 95 T CB 1.648 70.324 68.868 -0.319 0.000 0.999 95 T HN 0.766 nan 8.240 nan 0.000 0.474 96 Q N 1.663 121.446 119.800 -0.028 0.000 3.484 96 Q HA 0.196 4.536 4.340 0.000 0.000 0.255 96 Q C -1.289 174.716 176.000 0.008 0.000 0.909 96 Q CA -0.672 55.128 55.803 -0.006 0.000 0.774 96 Q CB 0.911 29.657 28.738 0.014 0.000 1.431 96 Q HN 0.687 nan 8.270 nan 0.000 0.423 97 D N 2.202 122.593 120.400 -0.015 0.000 2.414 97 D HA 0.168 4.808 4.640 0.000 0.000 0.242 97 D C -0.003 176.310 176.300 0.022 0.000 1.129 97 D CA 0.789 54.789 54.000 -0.000 0.000 0.885 97 D CB 0.998 41.781 40.800 -0.027 0.000 1.198 97 D HN 0.234 nan 8.370 nan 0.000 0.437 98 Q N 0.817 120.642 119.800 0.042 0.000 2.617 98 Q HA 0.272 4.612 4.340 0.000 0.000 0.270 98 Q C -1.751 174.282 176.000 0.054 0.000 0.967 98 Q CA -0.530 55.300 55.803 0.044 0.000 0.887 98 Q CB 0.618 29.386 28.738 0.050 0.000 1.516 98 Q HN 0.393 nan 8.270 nan 0.000 0.395 99 L N 3.102 124.350 121.223 0.042 0.000 2.525 99 L HA 0.219 4.559 4.340 0.000 0.000 0.278 99 L C 1.403 178.304 176.870 0.051 0.000 1.218 99 L CA 0.592 55.458 54.840 0.043 0.000 0.878 99 L CB 0.463 42.539 42.059 0.030 0.000 1.127 99 L HN 1.022 nan 8.230 nan 0.000 0.492 100 A N 3.565 126.419 122.820 0.056 0.000 1.948 100 A HA -0.273 4.048 4.320 0.000 0.000 0.220 100 A C 2.549 180.150 177.584 0.029 0.000 1.177 100 A CA 2.729 54.800 52.037 0.057 0.000 0.636 100 A CB -0.641 18.390 19.000 0.051 0.000 0.815 100 A HN 0.861 nan 8.150 nan 0.000 0.449 101 M N -0.950 118.662 119.600 0.021 0.000 2.082 101 M HA -0.062 4.418 4.480 0.000 0.000 0.258 101 M C 2.537 178.843 176.300 0.010 0.000 1.069 101 M CA 3.173 58.478 55.300 0.009 0.000 1.102 101 M CB -2.215 30.391 32.600 0.009 0.000 1.336 101 M HN 0.841 nan 8.290 nan 0.000 0.404 102 R N -0.275 120.237 120.500 0.019 0.000 2.317 102 R HA 0.634 4.974 4.340 0.000 0.000 0.208 102 R C 1.233 177.551 176.300 0.030 0.000 0.914 102 R CA 0.642 56.753 56.100 0.020 0.000 1.060 102 R CB -1.049 29.263 30.300 0.020 0.000 1.015 102 R HN 0.869 nan 8.270 nan 0.000 0.498 103 M N 2.077 121.702 119.600 0.041 0.000 2.217 103 M HA 0.218 4.698 4.480 0.000 0.000 0.352 103 M C -0.645 175.691 176.300 0.061 0.000 1.376 103 M CA 0.181 55.522 55.300 0.068 0.000 1.107 103 M CB 0.714 33.380 32.600 0.110 0.000 1.723 103 M HN 0.162 nan 8.290 nan 0.000 0.461 104 K N 3.291 123.733 120.400 0.069 0.000 2.126 104 K HA 0.114 4.434 4.320 0.000 0.000 0.257 104 K C 0.238 176.895 176.600 0.096 0.000 1.007 104 K CA -0.760 55.564 56.287 0.061 0.000 0.928 104 K CB 0.709 33.240 32.500 0.050 0.000 1.013 104 K HN 0.626 nan 8.250 nan 0.000 0.473 105 D N 1.437 121.878 120.400 0.069 0.000 2.149 105 D HA -0.195 4.446 4.640 0.000 0.000 0.198 105 D C 1.329 177.724 176.300 0.159 0.000 0.990 105 D CA 1.490 55.546 54.000 0.094 0.000 0.839 105 D CB 0.000 40.826 40.800 0.043 0.000 0.948 105 D HN 0.618 nan 8.370 nan 0.000 0.460 106 D N 0.351 120.818 120.400 0.111 0.000 2.234 106 D HA -0.125 4.516 4.640 0.000 0.000 0.205 106 D C 1.426 177.791 176.300 0.108 0.000 0.962 106 D CA 0.622 54.682 54.000 0.101 0.000 0.855 106 D CB -0.460 40.378 40.800 0.064 0.000 0.951 106 D HN 0.293 nan 8.370 nan 0.000 0.500 107 E N -0.163 120.110 120.200 0.121 0.000 2.107 107 E HA -0.084 4.266 4.350 0.000 0.000 0.191 107 E C 1.850 178.540 176.600 0.150 0.000 0.982 107 E CA 0.342 56.808 56.400 0.110 0.000 0.809 107 E CB -0.239 29.521 29.700 0.101 0.000 0.756 107 E HN 0.405 nan 8.360 nan 0.000 0.459 108 W N 2.701 124.013 121.300 0.020 0.000 2.352 108 W HA -0.205 4.455 4.660 0.000 0.000 0.322 108 W C 1.215 177.747 176.519 0.021 0.000 1.208 108 W CA 1.607 58.964 57.345 0.021 0.000 1.286 108 W CB -0.383 29.085 29.460 0.013 0.000 1.167 108 W HN 0.015 nan 8.180 nan 0.000 0.469 109 D N 0.732 121.278 120.400 0.243 0.000 2.149 109 D HA -0.206 4.434 4.640 0.000 0.000 0.194 109 D C 2.249 178.536 176.300 -0.023 0.000 1.001 109 D CA 2.355 56.419 54.000 0.107 0.000 0.849 109 D CB -0.881 40.008 40.800 0.148 0.000 0.939 109 D HN 0.220 nan 8.370 nan 0.000 0.449 110 A N 0.385 123.204 122.820 -0.002 0.000 1.969 110 A HA -0.082 4.239 4.320 0.000 0.000 0.218 110 A C 2.540 180.093 177.584 -0.052 0.000 1.169 110 A CA 0.953 52.982 52.037 -0.013 0.000 0.635 110 A CB -0.439 18.566 19.000 0.009 0.000 0.810 110 A HN 0.158 nan 8.150 nan 0.000 0.445 111 V N 0.381 120.235 119.914 -0.100 0.000 2.323 111 V HA -0.171 3.949 4.120 0.000 0.000 0.244 111 V C 2.378 178.343 176.094 -0.214 0.000 1.041 111 V CA 1.457 63.685 62.300 -0.120 0.000 1.025 111 V CB -0.586 31.168 31.823 -0.114 0.000 0.656 111 V HN 0.477 nan 8.190 nan 0.000 0.451 112 I N 0.518 120.859 120.570 -0.381 0.000 2.208 112 I HA -0.201 3.969 4.170 0.000 0.000 0.245 112 I C 2.238 178.255 176.117 -0.168 0.000 1.097 112 I CA 1.539 62.621 61.300 -0.364 0.000 1.363 112 I CB -1.380 36.322 38.000 -0.496 0.000 1.051 112 I HN 0.333 nan 8.210 nan 0.000 0.413 113 D N 0.448 120.783 120.400 -0.108 0.000 2.084 113 D HA -0.125 4.515 4.640 0.000 0.000 0.194 113 D C 2.239 178.520 176.300 -0.031 0.000 0.990 113 D CA 1.747 55.722 54.000 -0.042 0.000 0.826 113 D CB -0.295 40.496 40.800 -0.015 0.000 0.971 113 D HN 0.235 nan 8.370 nan 0.000 0.453 114 T N 0.631 115.164 114.554 -0.035 0.000 2.896 114 T HA -0.008 4.342 4.350 0.000 0.000 0.263 114 T C 1.484 176.169 174.700 -0.024 0.000 1.050 114 T CA 0.660 62.750 62.100 -0.017 0.000 1.140 114 T CB -0.006 68.859 68.868 -0.005 0.000 0.877 114 T HN 0.183 nan 8.240 nan 0.000 0.457 115 N N 0.028 118.696 118.700 -0.054 0.000 2.356 115 N HA 0.162 4.902 4.740 0.000 0.000 0.178 115 N C 1.243 176.698 175.510 -0.092 0.000 1.075 115 N CA 0.365 53.369 53.050 -0.077 0.000 0.889 115 N CB 0.500 38.914 38.487 -0.123 0.000 0.999 115 N HN 0.206 nan 8.380 nan 0.000 0.464 116 L N 0.663 121.837 121.223 -0.081 0.000 2.775 116 L HA 0.241 4.581 4.340 0.000 0.000 0.175 116 L C 1.951 178.825 176.870 0.007 0.000 1.110 116 L CA 0.957 55.760 54.840 -0.061 0.000 0.862 116 L CB -0.537 41.456 42.059 -0.109 0.000 1.381 116 L HN -0.303 nan 8.230 nan 0.000 0.499 117 K N 0.117 120.517 120.400 0.001 0.000 2.032 117 K HA -0.163 4.158 4.320 0.000 0.000 0.209 117 K C 1.860 178.529 176.600 0.115 0.000 1.048 117 K CA 1.775 58.101 56.287 0.064 0.000 0.927 117 K CB -0.209 32.311 32.500 0.033 0.000 0.712 117 K HN 0.467 nan 8.250 nan 0.000 0.441 118 A N 0.485 123.338 122.820 0.054 0.000 1.902 118 A HA -0.111 4.209 4.320 0.000 0.000 0.217 118 A C 2.231 179.838 177.584 0.040 0.000 1.181 118 A CA 1.599 53.661 52.037 0.042 0.000 0.623 118 A CB -0.603 18.407 19.000 0.016 0.000 0.818 118 A HN 0.182 nan 8.150 nan 0.000 0.443 119 V N -1.084 118.853 119.914 0.039 0.000 2.332 119 V HA -0.261 3.859 4.120 0.000 0.000 0.248 119 V C 2.276 178.406 176.094 0.060 0.000 1.055 119 V CA 2.205 64.523 62.300 0.029 0.000 1.038 119 V CB -0.959 30.872 31.823 0.013 0.000 0.651 119 V HN 0.660 nan 8.190 nan 0.000 0.450 120 F N 1.061 120.991 119.950 -0.032 0.000 2.102 120 F HA -0.167 4.360 4.527 0.000 0.000 0.298 120 F C 2.618 178.407 175.800 -0.018 0.000 1.105 120 F CA 1.825 59.810 58.000 -0.025 0.000 1.239 120 F CB -0.337 38.650 39.000 -0.023 0.000 0.991 120 F HN -0.084 nan 8.300 nan 0.000 0.474 121 R N 0.199 120.668 120.500 -0.051 0.000 2.073 121 R HA -0.145 4.196 4.340 0.000 0.000 0.234 121 R C 2.362 178.555 176.300 -0.179 0.000 1.134 121 R CA 1.812 57.819 56.100 -0.154 0.000 0.952 121 R CB -0.854 29.456 30.300 0.016 0.000 0.850 121 R HN 0.374 nan 8.270 nan 0.000 0.433 122 L N 0.225 121.386 121.223 -0.102 0.000 2.046 122 L HA -0.204 4.136 4.340 0.000 0.000 0.208 122 L C 2.479 179.277 176.870 -0.121 0.000 1.077 122 L CA 1.355 56.143 54.840 -0.087 0.000 0.747 122 L CB -0.256 41.774 42.059 -0.048 0.000 0.896 122 L HN 0.131 nan 8.230 nan 0.000 0.432 123 S N -0.806 114.804 115.700 -0.150 0.000 2.356 123 S HA -0.224 4.246 4.470 0.000 0.000 0.223 123 S C 2.016 176.492 174.600 -0.207 0.000 1.032 123 S CA 1.334 59.444 58.200 -0.151 0.000 1.005 123 S CB -0.329 62.797 63.200 -0.124 0.000 0.867 123 S HN 0.345 nan 8.310 nan 0.000 0.449 124 R N 1.365 121.646 120.500 -0.365 0.000 2.091 124 R HA -0.122 4.218 4.340 0.000 0.000 0.238 124 R C 2.340 178.518 176.300 -0.203 0.000 1.136 124 R CA 1.464 57.350 56.100 -0.357 0.000 0.959 124 R CB -0.533 29.404 30.300 -0.606 0.000 0.856 124 R HN 0.376 nan 8.270 nan 0.000 0.437 125 A N 0.705 123.422 122.820 -0.172 0.000 1.877 125 A HA -0.141 4.179 4.320 0.000 0.000 0.216 125 A C 2.280 179.818 177.584 -0.077 0.000 1.186 125 A CA 1.853 53.829 52.037 -0.102 0.000 0.620 125 A CB -0.816 18.137 19.000 -0.079 0.000 0.822 125 A HN 0.386 nan 8.150 nan 0.000 0.443 126 V N -2.315 117.552 119.914 -0.078 0.000 2.809 126 V HA -0.065 4.056 4.120 0.000 0.000 0.256 126 V C 2.148 178.208 176.094 -0.056 0.000 1.080 126 V CA 1.694 63.960 62.300 -0.057 0.000 1.102 126 V CB -0.786 31.006 31.823 -0.050 0.000 0.705 126 V HN 0.411 nan 8.190 nan 0.000 0.475 127 L N -0.208 120.971 121.223 -0.072 0.000 2.201 127 L HA -0.045 4.295 4.340 0.000 0.000 0.212 127 L C 3.070 179.911 176.870 -0.047 0.000 1.105 127 L CA 1.439 56.242 54.840 -0.061 0.000 0.775 127 L CB -0.409 41.606 42.059 -0.073 0.000 0.913 127 L HN 0.292 nan 8.230 nan 0.000 0.440 128 R N 0.200 120.671 120.500 -0.048 0.000 2.070 128 R HA -0.143 4.197 4.340 0.000 0.000 0.232 128 R C -0.309 175.975 176.300 -0.025 0.000 1.138 128 R CA 1.622 57.701 56.100 -0.035 0.000 0.936 128 R CB -1.833 28.446 30.300 -0.034 0.000 0.839 128 R HN 0.371 nan 8.270 nan 0.000 0.429 129 P HA -0.128 nan 4.420 nan 0.000 0.217 129 P C 1.329 178.619 177.300 -0.017 0.000 1.150 129 P CA 1.551 64.641 63.100 -0.016 0.000 0.832 129 P CB -0.092 31.601 31.700 -0.012 0.000 0.787 130 M N -1.551 118.035 119.600 -0.023 0.000 2.117 130 M HA -0.104 4.376 4.480 0.000 0.000 0.262 130 M C 2.392 178.681 176.300 -0.020 0.000 1.065 130 M CA 1.705 56.991 55.300 -0.022 0.000 1.114 130 M CB -0.670 31.912 32.600 -0.029 0.000 1.361 130 M HN -0.144 nan 8.290 nan 0.000 0.408 131 M N -0.062 119.525 119.600 -0.021 0.000 2.117 131 M HA -0.180 4.300 4.480 0.000 0.000 0.262 131 M C 2.167 178.460 176.300 -0.013 0.000 1.065 131 M CA 1.591 56.880 55.300 -0.017 0.000 1.114 131 M CB -1.031 31.558 32.600 -0.018 0.000 1.361 131 M HN 0.090 nan 8.290 nan 0.000 0.408 132 K N 0.956 121.348 120.400 -0.012 0.000 2.026 132 K HA -0.021 4.299 4.320 0.000 0.000 0.208 132 K C 1.805 178.401 176.600 -0.008 0.000 1.048 132 K CA 1.847 58.128 56.287 -0.009 0.000 0.929 132 K CB -0.553 31.942 32.500 -0.009 0.000 0.713 132 K HN 0.236 nan 8.250 nan 0.000 0.439 133 A N 0.583 123.398 122.820 -0.009 0.000 2.121 133 A HA -0.018 4.303 4.320 0.000 0.000 0.218 133 A C 0.202 177.781 177.584 -0.008 0.000 1.154 133 A CA 1.062 53.095 52.037 -0.008 0.000 0.679 133 A CB -0.420 18.575 19.000 -0.008 0.000 0.795 133 A HN 0.474 nan 8.150 nan 0.000 0.458 134 R N -1.859 118.636 120.500 -0.009 0.000 3.525 134 R HA -0.177 4.163 4.340 0.000 0.000 0.276 134 R C 0.374 176.669 176.300 -0.009 0.000 1.116 134 R CA 0.481 56.576 56.100 -0.008 0.000 0.745 134 R CB -2.491 27.807 30.300 -0.004 0.000 1.185 134 R HN 0.837 nan 8.270 nan 0.000 0.454 135 G N -1.080 107.712 108.800 -0.013 0.000 2.733 135 G HA2 0.713 4.674 3.960 0.000 0.000 0.297 135 G HA3 0.713 4.674 3.960 0.000 0.000 0.297 135 G C -0.517 174.370 174.900 -0.022 0.000 1.422 135 G CA 0.007 45.097 45.100 -0.016 0.000 0.942 135 G HN 0.514 nan 8.290 nan 0.000 0.510 136 G N 0.029 108.812 108.800 -0.027 0.000 2.321 136 G HA2 0.536 4.496 3.960 0.000 0.000 0.298 136 G HA3 0.536 4.496 3.960 0.000 0.000 0.298 136 G C -1.934 172.943 174.900 -0.039 0.000 1.385 136 G CA -1.019 44.061 45.100 -0.033 0.000 0.856 136 G HN 0.633 nan 8.290 nan 0.000 0.584 137 R N -0.234 120.240 120.500 -0.043 0.000 2.532 137 R HA 0.553 4.893 4.340 0.000 0.000 0.297 137 R C -0.928 175.345 176.300 -0.045 0.000 0.984 137 R CA -0.696 55.375 56.100 -0.048 0.000 0.884 137 R CB 1.822 32.090 30.300 -0.055 0.000 1.182 137 R HN 0.517 nan 8.270 nan 0.000 0.442 138 I N 2.801 123.345 120.570 -0.044 0.000 2.362 138 I HA 0.362 4.532 4.170 0.000 0.000 0.289 138 I C -0.237 175.856 176.117 -0.040 0.000 0.994 138 I CA -1.079 60.196 61.300 -0.041 0.000 1.158 138 I CB 2.105 40.081 38.000 -0.041 0.000 1.315 138 I HN 0.078 nan 8.210 nan 0.000 0.451 139 V N 5.601 125.493 119.914 -0.036 0.000 2.378 139 V HA 0.321 4.442 4.120 0.000 0.000 0.288 139 V C -0.323 175.752 176.094 -0.032 0.000 1.016 139 V CA -0.738 61.542 62.300 -0.033 0.000 0.840 139 V CB 1.409 33.215 31.823 -0.028 0.000 0.994 139 V HN 0.703 nan 8.190 nan 0.000 0.431 140 N N 4.975 123.654 118.700 -0.036 0.000 2.419 140 N HA 0.502 5.242 4.740 0.000 0.000 0.277 140 N C -0.853 174.630 175.510 -0.044 0.000 1.006 140 N CA -0.785 52.242 53.050 -0.039 0.000 0.923 140 N CB 1.528 39.989 38.487 -0.043 0.000 1.140 140 N HN 0.429 nan 8.380 nan 0.000 0.488 141 I N 2.629 123.177 120.570 -0.036 0.000 2.322 141 I HA 0.096 4.266 4.170 0.000 0.000 0.292 141 I C 1.455 177.543 176.117 -0.048 0.000 1.060 141 I CA -0.042 61.238 61.300 -0.032 0.000 1.309 141 I CB -0.409 37.584 38.000 -0.012 0.000 1.415 141 I HN 0.706 nan 8.210 nan 0.000 0.492 142 T N 2.064 116.577 114.554 -0.068 0.000 2.281 142 T HA 0.557 4.907 4.350 0.000 0.000 0.180 142 T C 0.378 175.030 174.700 -0.079 0.000 0.683 142 T CA -0.406 61.628 62.100 -0.110 0.000 1.735 142 T CB 1.071 69.858 68.868 -0.134 0.000 3.036 142 T HN 0.511 nan 8.240 nan 0.000 0.399 143 S N -1.518 114.130 115.700 -0.087 0.000 2.754 143 S HA 0.175 4.645 4.470 0.000 0.000 0.302 143 S C 0.365 174.924 174.600 -0.069 0.000 0.922 143 S CA -0.054 58.123 58.200 -0.038 0.000 0.822 143 S CB 0.967 64.197 63.200 0.050 0.000 1.020 143 S HN 0.991 nan 8.310 nan 0.000 0.475 144 V N 5.177 125.055 119.914 -0.061 0.000 2.453 144 V HA -0.117 4.003 4.120 0.000 0.000 0.252 144 V C 1.976 177.955 176.094 -0.192 0.000 1.068 144 V CA 2.897 65.129 62.300 -0.114 0.000 1.070 144 V CB -0.536 31.197 31.823 -0.151 0.000 0.664 144 V HN 0.803 nan 8.190 nan 0.000 0.461 145 V N 0.852 120.707 119.914 -0.099 0.000 2.490 145 V HA -0.153 3.968 4.120 0.000 0.000 0.250 145 V C 2.705 178.732 176.094 -0.111 0.000 1.061 145 V CA 1.931 64.202 62.300 -0.048 0.000 1.064 145 V CB -1.513 30.398 31.823 0.147 0.000 0.670 145 V HN 0.662 nan 8.190 nan 0.000 0.461 146 G N -0.670 108.034 108.800 -0.160 0.000 2.432 146 G HA2 -0.200 3.761 3.960 0.000 0.000 0.219 146 G HA3 -0.200 3.761 3.960 0.000 0.000 0.219 146 G C 1.761 176.548 174.900 -0.188 0.000 1.135 146 G CA 1.238 46.233 45.100 -0.175 0.000 0.767 146 G HN 0.551 nan 8.290 nan 0.000 0.550 147 S N -0.030 115.491 115.700 -0.298 0.000 2.456 147 S HA 0.337 4.807 4.470 0.000 0.000 0.224 147 S C 2.301 176.550 174.600 -0.585 0.000 1.035 147 S CA 0.658 58.561 58.200 -0.495 0.000 0.940 147 S CB 0.288 62.933 63.200 -0.924 0.000 0.799 147 S HN 0.512 nan 8.310 nan 0.000 0.508 148 A N 0.680 123.188 122.820 -0.520 0.000 2.259 148 A HA 0.620 4.940 4.320 0.000 0.000 0.213 148 A C 1.104 178.624 177.584 -0.107 0.000 1.209 148 A CA 0.478 52.334 52.037 -0.302 0.000 0.910 148 A CB -0.456 18.396 19.000 -0.247 0.000 0.946 148 A HN 0.786 nan 8.150 nan 0.000 0.497 149 G N -0.540 108.205 108.800 -0.092 0.000 2.846 149 G HA2 0.033 3.993 3.960 0.000 0.000 0.660 149 G HA3 0.033 3.993 3.960 0.000 0.000 0.660 149 G C -0.687 174.225 174.900 0.020 0.000 1.464 149 G CA 0.035 45.125 45.100 -0.016 0.000 0.891 149 G HN 1.260 nan 8.290 nan 0.000 0.552 150 N N -0.187 118.544 118.700 0.051 0.000 2.666 150 N HA 0.539 5.279 4.740 0.000 0.000 0.260 150 N C -2.969 172.582 175.510 0.068 0.000 1.077 150 N CA -0.927 52.166 53.050 0.071 0.000 1.026 150 N CB 1.854 40.399 38.487 0.097 0.000 1.653 150 N HN 0.440 nan 8.380 nan 0.000 0.533 151 P HA 0.230 nan 4.420 nan 0.000 0.264 151 P C 0.737 178.068 177.300 0.051 0.000 1.183 151 P CA 0.890 64.021 63.100 0.052 0.000 0.763 151 P CB 0.516 32.242 31.700 0.043 0.000 0.807 152 G N 2.139 110.971 108.800 0.053 0.000 2.176 152 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 152 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 152 G C 0.291 175.227 174.900 0.059 0.000 0.979 152 G CA -0.177 44.952 45.100 0.048 0.000 0.641 152 G HN 0.599 nan 8.290 nan 0.000 0.530 153 Q N -0.183 119.665 119.800 0.080 0.000 2.333 153 Q HA 0.470 4.811 4.340 0.000 0.000 0.365 153 Q C 1.462 177.543 176.000 0.135 0.000 0.882 153 Q CA -0.175 55.693 55.803 0.110 0.000 1.124 153 Q CB 1.276 30.086 28.738 0.120 0.000 1.345 153 Q HN 0.277 nan 8.270 nan 0.000 0.409 154 V N 0.981 120.978 119.914 0.140 0.000 2.427 154 V HA -0.273 3.847 4.120 0.000 0.000 0.248 154 V C 2.084 178.293 176.094 0.191 0.000 1.051 154 V CA 2.296 64.699 62.300 0.172 0.000 1.048 154 V CB -0.324 31.615 31.823 0.193 0.000 0.666 154 V HN 0.618 nan 8.190 nan 0.000 0.456 155 N N 0.137 118.936 118.700 0.165 0.000 2.106 155 N HA -0.255 4.485 4.740 0.000 0.000 0.188 155 N C 1.857 177.272 175.510 -0.158 0.000 1.029 155 N CA 2.041 55.025 53.050 -0.110 0.000 0.848 155 N CB -0.966 37.477 38.487 -0.074 0.000 1.007 155 N HN 0.503 nan 8.380 nan 0.000 0.423 156 Y N 1.117 121.341 120.300 -0.127 0.000 2.200 156 Y HA 0.071 4.621 4.550 0.000 0.000 0.290 156 Y C 2.667 178.509 175.900 -0.098 0.000 1.137 156 Y CA 1.553 59.585 58.100 -0.113 0.000 1.163 156 Y CB -0.703 37.720 38.460 -0.061 0.000 0.988 156 Y HN 0.192 nan 8.280 nan 0.000 0.518 157 A N 0.389 123.215 122.820 0.009 0.000 1.865 157 A HA -0.214 4.106 4.320 0.000 0.000 0.217 157 A C 2.470 179.993 177.584 -0.102 0.000 1.191 157 A CA 2.367 54.372 52.037 -0.054 0.000 0.623 157 A CB -1.614 17.396 19.000 0.017 0.000 0.826 157 A HN 0.570 nan 8.150 nan 0.000 0.444 158 A N -0.265 122.514 122.820 -0.068 0.000 1.873 158 A HA 0.063 4.383 4.320 0.000 0.000 0.218 158 A C 2.557 180.041 177.584 -0.166 0.000 1.193 158 A CA 2.668 54.664 52.037 -0.069 0.000 0.629 158 A CB -1.182 17.823 19.000 0.008 0.000 0.826 158 A HN 1.184 nan 8.150 nan 0.000 0.447 159 A N -0.747 121.908 122.820 -0.275 0.000 1.877 159 A HA -0.123 4.197 4.320 0.000 0.000 0.216 159 A C 2.101 179.530 177.584 -0.257 0.000 1.186 159 A CA 1.815 53.681 52.037 -0.285 0.000 0.620 159 A CB -0.329 18.473 19.000 -0.330 0.000 0.822 159 A HN 0.363 nan 8.150 nan 0.000 0.443 160 K N -0.051 120.144 120.400 -0.341 0.000 2.103 160 K HA 0.067 4.387 4.320 0.000 0.000 0.204 160 K C 2.231 178.715 176.600 -0.194 0.000 1.052 160 K CA 1.235 57.334 56.287 -0.313 0.000 0.945 160 K CB -0.860 31.366 32.500 -0.457 0.000 0.722 160 K HN 0.433 nan 8.250 nan 0.000 0.443 161 A N 1.212 123.936 122.820 -0.162 0.000 1.902 161 A HA -0.076 4.244 4.320 0.000 0.000 0.217 161 A C 2.484 180.020 177.584 -0.079 0.000 1.181 161 A CA 2.046 54.022 52.037 -0.103 0.000 0.623 161 A CB -1.129 17.824 19.000 -0.077 0.000 0.818 161 A HN 0.366 nan 8.150 nan 0.000 0.443 162 G N -0.482 108.266 108.800 -0.086 0.000 2.440 162 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 162 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 162 G C 1.502 176.365 174.900 -0.062 0.000 1.154 162 G CA 1.261 46.320 45.100 -0.068 0.000 0.767 162 G HN 0.326 nan 8.290 nan 0.000 0.552 163 V N 1.510 121.375 119.914 -0.081 0.000 2.332 163 V HA -0.157 3.963 4.120 0.000 0.000 0.248 163 V C 3.312 179.377 176.094 -0.048 0.000 1.055 163 V CA 2.041 64.305 62.300 -0.060 0.000 1.038 163 V CB -0.843 30.930 31.823 -0.083 0.000 0.651 163 V HN 0.493 nan 8.190 nan 0.000 0.450 164 A N 0.507 123.291 122.820 -0.060 0.000 1.877 164 A HA -0.085 4.235 4.320 0.000 0.000 0.216 164 A C 2.455 180.023 177.584 -0.027 0.000 1.186 164 A CA 1.942 53.952 52.037 -0.045 0.000 0.620 164 A CB -1.312 17.660 19.000 -0.047 0.000 0.822 164 A HN 0.517 nan 8.150 nan 0.000 0.443 165 G N -0.269 108.516 108.800 -0.026 0.000 2.446 165 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 165 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 165 G C 1.694 176.590 174.900 -0.008 0.000 1.168 165 G CA 1.476 46.566 45.100 -0.015 0.000 0.771 165 G HN 0.584 nan 8.290 nan 0.000 0.551 166 M N 0.514 120.111 119.600 -0.005 0.000 2.159 166 M HA -0.082 4.398 4.480 0.000 0.000 0.263 166 M C 2.436 178.751 176.300 0.025 0.000 1.063 166 M CA 2.145 57.459 55.300 0.022 0.000 1.110 166 M CB -0.452 32.176 32.600 0.047 0.000 1.374 166 M HN 0.161 nan 8.290 nan 0.000 0.411 167 T N 0.979 115.536 114.554 0.005 0.000 2.746 167 T HA -0.108 4.242 4.350 0.000 0.000 0.267 167 T C 1.785 176.481 174.700 -0.007 0.000 1.039 167 T CA 1.667 63.764 62.100 -0.004 0.000 1.142 167 T CB -0.250 68.605 68.868 -0.021 0.000 0.866 167 T HN 0.512 nan 8.240 nan 0.000 0.444 168 R N 0.949 121.445 120.500 -0.007 0.000 2.066 168 R HA 0.056 4.396 4.340 0.000 0.000 0.232 168 R C 2.849 179.147 176.300 -0.004 0.000 1.131 168 R CA 1.312 57.407 56.100 -0.008 0.000 0.955 168 R CB -0.516 29.781 30.300 -0.006 0.000 0.851 168 R HN 0.345 nan 8.270 nan 0.000 0.432 169 A N 1.129 123.952 122.820 0.005 0.000 1.933 169 A HA -0.139 4.181 4.320 0.000 0.000 0.218 169 A C 2.132 179.726 177.584 0.017 0.000 1.175 169 A CA 1.153 53.197 52.037 0.011 0.000 0.628 169 A CB -0.409 18.601 19.000 0.017 0.000 0.814 169 A HN 0.115 nan 8.150 nan 0.000 0.444 170 L N -0.419 120.817 121.223 0.022 0.000 1.994 170 L HA -0.154 4.186 4.340 0.000 0.000 0.208 170 L C 3.055 179.924 176.870 -0.001 0.000 1.071 170 L CA 1.811 56.662 54.840 0.019 0.000 0.745 170 L CB -0.672 41.396 42.059 0.015 0.000 0.892 170 L HN 0.387 nan 8.230 nan 0.000 0.431 171 A N -0.421 122.392 122.820 -0.011 0.000 1.903 171 A HA -0.284 4.036 4.320 0.000 0.000 0.219 171 A C 2.425 179.997 177.584 -0.020 0.000 1.191 171 A CA 2.156 54.178 52.037 -0.024 0.000 0.638 171 A CB -0.605 18.375 19.000 -0.035 0.000 0.823 171 A HN 0.403 nan 8.150 nan 0.000 0.451 172 R N -1.068 119.424 120.500 -0.013 0.000 2.115 172 R HA -0.087 4.253 4.340 0.000 0.000 0.230 172 R C 2.262 178.559 176.300 -0.004 0.000 1.111 172 R CA 1.334 57.428 56.100 -0.010 0.000 0.976 172 R CB -0.226 30.071 30.300 -0.006 0.000 0.870 172 R HN 0.760 nan 8.270 nan 0.000 0.445 173 E N 1.126 121.327 120.200 0.002 0.000 2.047 173 E HA -0.143 4.207 4.350 0.000 0.000 0.191 173 E C 1.995 178.594 176.600 -0.000 0.000 0.987 173 E CA 1.142 57.545 56.400 0.006 0.000 0.799 173 E CB 0.046 29.756 29.700 0.016 0.000 0.752 173 E HN 0.385 nan 8.360 nan 0.000 0.449 174 I N -2.528 118.039 120.570 -0.006 0.000 2.830 174 I HA 0.092 4.262 4.170 0.000 0.000 0.263 174 I C 1.528 177.640 176.117 -0.009 0.000 1.230 174 I CA 0.898 62.192 61.300 -0.010 0.000 1.480 174 I CB -1.021 36.969 38.000 -0.016 0.000 1.095 174 I HN 0.215 nan 8.210 nan 0.000 0.455 175 G N 2.798 111.591 108.800 -0.010 0.000 2.651 175 G HA2 -0.423 3.537 3.960 0.000 0.000 0.315 175 G HA3 -0.423 3.537 3.960 0.000 0.000 0.315 175 G C 0.664 175.560 174.900 -0.005 0.000 1.258 175 G CA 1.361 46.456 45.100 -0.008 0.000 1.002 175 G HN 0.793 nan 8.290 nan 0.000 0.551 176 S N 0.009 115.710 115.700 0.002 0.000 2.763 176 S HA 0.390 4.861 4.470 0.000 0.000 0.237 176 S C 1.466 176.069 174.600 0.006 0.000 0.966 176 S CA 0.905 59.110 58.200 0.009 0.000 1.017 176 S CB 0.757 63.966 63.200 0.014 0.000 0.780 176 S HN 0.649 nan 8.310 nan 0.000 0.476 177 R N 1.327 121.827 120.500 -0.001 0.000 2.310 177 R HA 0.305 4.645 4.340 0.000 0.000 0.202 177 R C 1.581 177.878 176.300 -0.004 0.000 0.933 177 R CA 0.664 56.762 56.100 -0.003 0.000 1.054 177 R CB -0.715 29.581 30.300 -0.007 0.000 0.985 177 R HN 0.602 nan 8.270 nan 0.000 0.489 178 G N 0.098 108.898 108.800 -0.002 0.000 2.148 178 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 178 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 178 G C 0.035 174.928 174.900 -0.012 0.000 0.981 178 G CA 0.401 45.500 45.100 -0.001 0.000 0.670 178 G HN 0.285 nan 8.290 nan 0.000 0.528 179 I N 1.693 122.252 120.570 -0.018 0.000 2.359 179 I HA 0.531 4.702 4.170 0.000 0.000 0.294 179 I C 0.864 176.960 176.117 -0.034 0.000 0.987 179 I CA -0.176 61.108 61.300 -0.027 0.000 1.225 179 I CB 1.886 39.869 38.000 -0.028 0.000 1.366 179 I HN 0.235 nan 8.210 nan 0.000 0.466 180 T N 3.438 117.967 114.554 -0.042 0.000 2.859 180 T HA 0.750 5.100 4.350 0.000 0.000 0.281 180 T C -0.585 174.086 174.700 -0.048 0.000 1.005 180 T CA -0.675 61.394 62.100 -0.051 0.000 1.025 180 T CB 1.582 70.412 68.868 -0.062 0.000 0.977 180 T HN 0.242 nan 8.240 nan 0.000 0.458 181 V N 4.126 124.013 119.914 -0.046 0.000 2.483 181 V HA 0.606 4.726 4.120 0.000 0.000 0.297 181 V C -0.587 175.482 176.094 -0.041 0.000 1.027 181 V CA -0.887 61.388 62.300 -0.041 0.000 0.855 181 V CB 1.442 33.245 31.823 -0.032 0.000 0.995 181 V HN 0.990 nan 8.190 nan 0.000 0.424 182 N N 1.795 120.470 118.700 -0.041 0.000 2.647 182 N HA 0.603 5.343 4.740 0.000 0.000 0.266 182 N C -1.494 173.990 175.510 -0.044 0.000 1.373 182 N CA -0.368 52.657 53.050 -0.041 0.000 0.807 182 N CB 2.304 40.769 38.487 -0.037 0.000 1.513 182 N HN 0.558 nan 8.380 nan 0.000 0.505 183 C N 0.658 119.925 119.300 -0.055 0.000 2.493 183 C HA 0.661 5.121 4.460 0.000 0.000 0.326 183 C C 0.194 175.136 174.990 -0.080 0.000 1.200 183 C CA -0.601 58.375 59.018 -0.070 0.000 1.739 183 C CB 1.385 29.070 27.740 -0.092 0.000 2.300 183 C HN 0.361 nan 8.230 nan 0.000 0.500 184 V N 2.404 122.277 119.914 -0.069 0.000 2.417 184 V HA 0.687 4.807 4.120 0.000 0.000 0.291 184 V C 0.218 176.263 176.094 -0.082 0.000 1.024 184 V CA -0.172 62.089 62.300 -0.064 0.000 0.861 184 V CB 1.519 33.332 31.823 -0.017 0.000 0.985 184 V HN 1.037 nan 8.190 nan 0.000 0.436 185 A N 7.537 130.287 122.820 -0.116 0.000 2.394 185 A HA 0.798 5.118 4.320 0.000 0.000 0.333 185 A C -2.745 174.836 177.584 -0.006 0.000 1.397 185 A CA -1.659 50.325 52.037 -0.088 0.000 0.884 185 A CB 0.522 19.422 19.000 -0.167 0.000 1.147 185 A HN 0.603 nan 8.150 nan 0.000 0.505 186 P HA 0.264 nan 4.420 nan 0.000 0.271 186 P C 0.941 178.225 177.300 -0.026 0.000 1.218 186 P CA 0.255 63.362 63.100 0.011 0.000 0.780 186 P CB 1.257 32.969 31.700 0.020 0.000 0.901 187 G N 1.449 110.219 108.800 -0.048 0.000 3.152 187 G HA2 0.205 4.165 3.960 0.000 0.000 0.157 187 G HA3 0.205 4.165 3.960 0.000 0.000 0.157 187 G C -0.834 173.925 174.900 -0.235 0.000 1.786 187 G CA -0.185 44.781 45.100 -0.223 0.000 1.055 187 G HN 0.333 nan 8.290 nan 0.000 0.528 188 F N 0.927 120.909 119.950 0.053 0.000 2.390 188 F HA 0.472 4.999 4.527 0.000 0.000 0.361 188 F C 0.141 175.959 175.800 0.031 0.000 1.124 188 F CA -0.996 57.025 58.000 0.035 0.000 1.149 188 F CB 1.164 40.181 39.000 0.029 0.000 1.160 188 F HN -0.126 nan 8.300 nan 0.000 0.501 189 I N 2.664 123.356 120.570 0.204 0.000 2.441 189 I HA 0.159 4.330 4.170 0.000 0.000 0.295 189 I C -0.069 176.104 176.117 0.093 0.000 0.994 189 I CA -0.904 60.466 61.300 0.118 0.000 1.144 189 I CB 1.584 39.631 38.000 0.078 0.000 1.314 189 I HN 0.368 nan 8.210 nan 0.000 0.445 190 D N 4.929 125.369 120.400 0.067 0.000 2.363 190 D HA 0.236 4.877 4.640 0.000 0.000 0.263 190 D C 0.137 176.454 176.300 0.029 0.000 1.258 190 D CA 0.459 54.483 54.000 0.041 0.000 0.907 190 D CB 0.618 41.438 40.800 0.032 0.000 1.107 190 D HN 0.755 nan 8.370 nan 0.000 0.495 191 T N -0.840 113.727 114.554 0.022 0.000 2.626 191 T HA 0.491 4.841 4.350 0.000 0.000 0.279 191 T C 1.172 175.873 174.700 0.002 0.000 0.983 191 T CA 0.039 62.145 62.100 0.011 0.000 1.059 191 T CB 0.304 69.180 68.868 0.013 0.000 1.396 191 T HN 0.087 nan 8.240 nan 0.000 0.519 192 D N -0.319 120.079 120.400 -0.004 0.000 2.117 192 D HA 0.085 4.726 4.640 0.000 0.000 0.198 192 D C 2.654 178.948 176.300 -0.010 0.000 0.982 192 D CA 2.927 56.922 54.000 -0.008 0.000 0.828 192 D CB -1.000 39.793 40.800 -0.011 0.000 0.967 192 D HN 0.916 nan 8.370 nan 0.000 0.464 193 M N 1.139 120.733 119.600 -0.009 0.000 2.202 193 M HA -0.006 4.474 4.480 0.000 0.000 0.262 193 M C 2.670 178.959 176.300 -0.017 0.000 1.063 193 M CA 3.103 58.394 55.300 -0.015 0.000 1.097 193 M CB -1.665 30.927 32.600 -0.014 0.000 1.382 193 M HN 0.658 nan 8.290 nan 0.000 0.413 194 T N -3.572 110.976 114.554 -0.010 0.000 3.034 194 T HA 0.298 4.648 4.350 0.000 0.000 0.248 194 T C 2.137 176.823 174.700 -0.024 0.000 1.040 194 T CA 1.411 63.499 62.100 -0.020 0.000 1.107 194 T CB -0.611 68.255 68.868 -0.003 0.000 0.932 194 T HN 0.718 nan 8.240 nan 0.000 0.474 195 K N 1.701 122.093 120.400 -0.014 0.000 2.209 195 K HA 0.270 4.590 4.320 0.000 0.000 0.204 195 K C 2.540 179.129 176.600 -0.018 0.000 1.048 195 K CA 1.396 57.675 56.287 -0.014 0.000 0.940 195 K CB -1.635 30.860 32.500 -0.009 0.000 0.729 195 K HN 0.559 nan 8.250 nan 0.000 0.451 196 G N 0.384 109.172 108.800 -0.019 0.000 2.430 196 G HA2 0.328 4.288 3.960 0.000 0.000 0.216 196 G HA3 0.328 4.288 3.960 0.000 0.000 0.216 196 G C 1.113 175.998 174.900 -0.025 0.000 1.146 196 G CA 0.762 45.849 45.100 -0.020 0.000 0.793 196 G HN 0.918 nan 8.290 nan 0.000 0.537 197 L N 1.544 122.748 121.223 -0.032 0.000 2.506 197 L HA 0.470 4.810 4.340 0.000 0.000 0.281 197 L C -1.266 175.582 176.870 -0.037 0.000 1.228 197 L CA -1.296 53.520 54.840 -0.039 0.000 0.850 197 L CB -0.700 41.326 42.059 -0.055 0.000 1.110 197 L HN 0.133 nan 8.230 nan 0.000 0.496 198 P HA 0.338 nan 4.420 nan 0.000 0.272 198 P C 0.797 178.076 177.300 -0.036 0.000 1.223 198 P CA 0.647 63.729 63.100 -0.031 0.000 0.784 198 P CB 0.614 32.297 31.700 -0.028 0.000 0.923 199 Q N 1.743 121.526 119.800 -0.029 0.000 2.173 199 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 199 Q C 2.272 178.252 176.000 -0.035 0.000 0.989 199 Q CA 3.111 58.896 55.803 -0.030 0.000 0.872 199 Q CB -2.088 26.637 28.738 -0.022 0.000 0.909 199 Q HN 0.721 nan 8.270 nan 0.000 0.420 200 E N 0.658 120.839 120.200 -0.033 0.000 2.110 200 E HA -0.232 4.118 4.350 0.000 0.000 0.193 200 E C 1.964 178.536 176.600 -0.047 0.000 0.988 200 E CA 1.365 57.745 56.400 -0.034 0.000 0.804 200 E CB -0.486 29.198 29.700 -0.027 0.000 0.745 200 E HN 0.891 nan 8.360 nan 0.000 0.458 201 Q N -0.683 119.082 119.800 -0.058 0.000 2.096 201 Q HA -0.110 4.230 4.340 0.000 0.000 0.197 201 Q C 2.580 178.510 176.000 -0.116 0.000 0.964 201 Q CA 1.184 56.937 55.803 -0.083 0.000 0.838 201 Q CB 0.006 28.695 28.738 -0.082 0.000 0.906 201 Q HN 0.664 nan 8.270 nan 0.000 0.444 202 Q N -0.121 119.620 119.800 -0.099 0.000 2.112 202 Q HA -0.153 4.188 4.340 0.000 0.000 0.206 202 Q C 1.945 177.889 176.000 -0.094 0.000 0.987 202 Q CA 1.729 57.469 55.803 -0.106 0.000 0.858 202 Q CB -0.157 28.541 28.738 -0.067 0.000 0.905 202 Q HN 0.321 nan 8.270 nan 0.000 0.420 203 T N 0.692 115.206 114.554 -0.066 0.000 2.904 203 T HA -0.042 4.308 4.350 0.000 0.000 0.267 203 T C 1.906 176.575 174.700 -0.052 0.000 1.059 203 T CA 0.958 63.030 62.100 -0.047 0.000 1.137 203 T CB -0.169 68.680 68.868 -0.031 0.000 0.879 203 T HN 0.387 nan 8.240 nan 0.000 0.467 204 A N 1.516 124.294 122.820 -0.069 0.000 1.933 204 A HA 0.008 4.328 4.320 0.000 0.000 0.218 204 A C 2.259 179.786 177.584 -0.096 0.000 1.175 204 A CA 1.113 53.109 52.037 -0.067 0.000 0.628 204 A CB -0.784 18.173 19.000 -0.071 0.000 0.814 204 A HN 0.472 nan 8.150 nan 0.000 0.444 205 L N -0.749 120.359 121.223 -0.192 0.000 2.017 205 L HA -0.215 4.125 4.340 0.000 0.000 0.208 205 L C 2.570 179.397 176.870 -0.072 0.000 1.073 205 L CA 1.859 56.509 54.840 -0.317 0.000 0.745 205 L CB -0.615 41.078 42.059 -0.610 0.000 0.894 205 L HN 0.372 nan 8.230 nan 0.000 0.432 206 K N -0.387 119.987 120.400 -0.042 0.000 2.057 206 K HA -0.132 4.188 4.320 0.000 0.000 0.207 206 K C 2.043 178.666 176.600 0.038 0.000 1.049 206 K CA 1.710 58.010 56.287 0.021 0.000 0.931 206 K CB -0.406 32.098 32.500 0.006 0.000 0.714 206 K HN 0.229 nan 8.250 nan 0.000 0.440 207 T N 1.997 116.563 114.554 0.020 0.000 2.760 207 T HA -0.214 4.136 4.350 0.000 0.000 0.269 207 T C 1.672 176.405 174.700 0.055 0.000 1.047 207 T CA 1.495 63.612 62.100 0.029 0.000 1.139 207 T CB -0.174 68.703 68.868 0.016 0.000 0.855 207 T HN 0.358 nan 8.240 nan 0.000 0.471 208 Q N -0.270 119.583 119.800 0.088 0.000 2.369 208 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 208 Q C 0.268 176.343 176.000 0.126 0.000 0.963 208 Q CA 0.534 56.416 55.803 0.132 0.000 0.894 208 Q CB 0.063 28.942 28.738 0.236 0.000 0.965 208 Q HN 0.524 nan 8.270 nan 0.000 0.475 209 I N 1.139 121.777 120.570 0.114 0.000 2.354 209 I HA 0.151 4.321 4.170 0.000 0.000 0.286 209 I C -1.917 174.237 176.117 0.061 0.000 1.007 209 I CA -2.295 59.066 61.300 0.102 0.000 1.167 209 I CB 1.552 39.631 38.000 0.133 0.000 1.320 209 I HN -0.197 nan 8.210 nan 0.000 0.458 210 P HA -0.196 nan 4.420 nan 0.000 0.216 210 P C 1.585 178.901 177.300 0.025 0.000 1.154 210 P CA 1.509 64.624 63.100 0.026 0.000 0.865 210 P CB 0.220 31.928 31.700 0.014 0.000 0.789 211 L N -2.910 118.331 121.223 0.031 0.000 2.465 211 L HA 0.065 4.406 4.340 0.000 0.000 0.224 211 L C 1.721 178.610 176.870 0.031 0.000 1.145 211 L CA 0.942 55.799 54.840 0.028 0.000 0.834 211 L CB -1.116 40.961 42.059 0.030 0.000 0.944 211 L HN 0.175 nan 8.230 nan 0.000 0.451 212 G N 1.122 109.945 108.800 0.038 0.000 2.162 212 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 212 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 212 G C 0.326 175.246 174.900 0.035 0.000 0.976 212 G CA 0.552 45.672 45.100 0.033 0.000 0.655 212 G HN 0.545 nan 8.290 nan 0.000 0.533 213 R N -1.062 119.465 120.500 0.046 0.000 2.799 213 R HA 0.801 5.141 4.340 0.000 0.000 0.270 213 R C -0.361 175.980 176.300 0.068 0.000 1.010 213 R CA -1.263 54.864 56.100 0.045 0.000 0.916 213 R CB 1.066 31.387 30.300 0.036 0.000 1.228 213 R HN 0.138 nan 8.270 nan 0.000 0.469 214 L N 1.053 122.316 121.223 0.067 0.000 2.418 214 L HA 0.403 4.743 4.340 0.000 0.000 0.265 214 L C 1.123 178.042 176.870 0.081 0.000 1.143 214 L CA -0.302 54.596 54.840 0.096 0.000 0.809 214 L CB 0.959 43.066 42.059 0.079 0.000 1.124 214 L HN 0.910 nan 8.230 nan 0.000 0.456 215 G N 0.612 109.468 108.800 0.093 0.000 2.621 215 G HA2 0.400 4.360 3.960 0.000 0.000 0.271 215 G HA3 0.400 4.360 3.960 0.000 0.000 0.271 215 G C -0.278 174.660 174.900 0.063 0.000 1.236 215 G CA -0.255 44.889 45.100 0.072 0.000 0.958 215 G HN 0.668 nan 8.290 nan 0.000 0.512 216 S N -0.562 115.172 115.700 0.057 0.000 2.664 216 S HA 0.564 5.034 4.470 0.000 0.000 0.304 216 S C -2.030 172.595 174.600 0.041 0.000 1.099 216 S CA -1.261 56.967 58.200 0.047 0.000 1.003 216 S CB 2.600 65.830 63.200 0.050 0.000 1.092 216 S HN 0.171 nan 8.310 nan 0.000 0.525 217 P HA 0.015 nan 4.420 nan 0.000 0.220 217 P C 0.781 178.078 177.300 -0.004 0.000 1.148 217 P CA 1.008 64.114 63.100 0.008 0.000 0.803 217 P CB 0.038 31.734 31.700 -0.007 0.000 0.782 218 E N -0.548 119.658 120.200 0.010 0.000 2.150 218 E HA -0.154 4.197 4.350 0.000 0.000 0.193 218 E C 1.695 178.347 176.600 0.086 0.000 0.985 218 E CA 0.956 57.354 56.400 -0.004 0.000 0.814 218 E CB -0.896 28.852 29.700 0.080 0.000 0.752 218 E HN 0.259 nan 8.360 nan 0.000 0.466 219 D N 0.228 120.699 120.400 0.118 0.000 2.133 219 D HA -0.168 4.472 4.640 0.000 0.000 0.195 219 D C 1.741 178.098 176.300 0.095 0.000 0.997 219 D CA 0.936 55.013 54.000 0.128 0.000 0.840 219 D CB -0.033 40.819 40.800 0.085 0.000 0.947 219 D HN 0.167 nan 8.370 nan 0.000 0.452 220 I N 1.029 121.628 120.570 0.048 0.000 2.286 220 I HA -0.117 4.053 4.170 0.000 0.000 0.245 220 I C 2.550 178.671 176.117 0.007 0.000 1.104 220 I CA 0.468 61.786 61.300 0.030 0.000 1.397 220 I CB -1.350 36.660 38.000 0.018 0.000 1.072 220 I HN -0.137 nan 8.210 nan 0.000 0.417 221 A N 0.480 123.269 122.820 -0.053 0.000 1.902 221 A HA -0.224 4.096 4.320 0.000 0.000 0.217 221 A C 2.180 179.685 177.584 -0.132 0.000 1.181 221 A CA 1.481 53.442 52.037 -0.127 0.000 0.623 221 A CB -0.953 17.907 19.000 -0.233 0.000 0.818 221 A HN 0.433 nan 8.150 nan 0.000 0.443 222 H N -0.523 118.573 119.070 0.045 0.000 2.423 222 H HA 0.013 4.569 4.556 0.000 0.000 0.297 222 H C 2.528 177.913 175.328 0.096 0.000 1.075 222 H CA 1.326 57.410 56.048 0.060 0.000 1.342 222 H CB -0.411 29.374 29.762 0.038 0.000 1.395 222 H HN 0.546 nan 8.280 nan 0.000 0.530 223 A N 0.749 123.676 122.820 0.179 0.000 1.873 223 A HA -0.086 4.234 4.320 0.000 0.000 0.215 223 A C 2.824 180.513 177.584 0.174 0.000 1.186 223 A CA 1.397 53.539 52.037 0.176 0.000 0.616 223 A CB -0.790 18.276 19.000 0.111 0.000 0.823 223 A HN 0.188 nan 8.150 nan 0.000 0.442 224 V N 0.054 120.023 119.914 0.091 0.000 2.295 224 V HA -0.265 3.856 4.120 0.000 0.000 0.246 224 V C 3.065 179.190 176.094 0.053 0.000 1.049 224 V CA 2.014 64.344 62.300 0.050 0.000 1.024 224 V CB -1.339 30.491 31.823 0.013 0.000 0.648 224 V HN 0.603 nan 8.190 nan 0.000 0.447 225 A N -0.404 122.457 122.820 0.068 0.000 1.940 225 A HA -0.250 4.070 4.320 0.000 0.000 0.219 225 A C 2.105 179.750 177.584 0.101 0.000 1.176 225 A CA 2.104 54.182 52.037 0.069 0.000 0.631 225 A CB -0.701 18.345 19.000 0.076 0.000 0.814 225 A HN 0.571 nan 8.150 nan 0.000 0.446 226 F N 0.598 120.573 119.950 0.042 0.000 2.113 226 F HA -0.099 4.428 4.527 0.000 0.000 0.297 226 F C 1.818 177.633 175.800 0.025 0.000 1.103 226 F CA 1.694 59.717 58.000 0.039 0.000 1.248 226 F CB -0.423 38.604 39.000 0.045 0.000 0.999 226 F HN 0.127 nan 8.300 nan 0.000 0.475 227 L N 0.173 121.282 121.223 -0.191 0.000 2.131 227 L HA -0.160 4.180 4.340 0.000 0.000 0.210 227 L C 2.704 179.437 176.870 -0.228 0.000 1.092 227 L CA 1.069 55.733 54.840 -0.294 0.000 0.759 227 L CB -1.121 40.891 42.059 -0.078 0.000 0.903 227 L HN 0.299 nan 8.230 nan 0.000 0.435 228 A N -0.291 122.450 122.820 -0.132 0.000 2.066 228 A HA -0.056 4.264 4.320 0.000 0.000 0.218 228 A C 1.508 179.029 177.584 -0.106 0.000 1.157 228 A CA 0.751 52.732 52.037 -0.093 0.000 0.670 228 A CB -0.461 18.509 19.000 -0.050 0.000 0.804 228 A HN 0.463 nan 8.150 nan 0.000 0.453 229 S N -0.295 115.319 115.700 -0.142 0.000 2.572 229 S HA 0.238 4.708 4.470 0.000 0.000 0.279 229 S C -1.581 172.944 174.600 -0.124 0.000 1.341 229 S CA -0.603 57.528 58.200 -0.116 0.000 1.043 229 S CB 0.669 63.810 63.200 -0.097 0.000 0.887 229 S HN 0.085 nan 8.310 nan 0.000 0.516 230 P HA -0.103 nan 4.420 nan 0.000 0.217 230 P C 0.983 178.248 177.300 -0.059 0.000 1.148 230 P CA 1.218 64.286 63.100 -0.054 0.000 0.828 230 P CB -0.051 31.632 31.700 -0.029 0.000 0.783 231 Q N -1.097 118.664 119.800 -0.064 0.000 2.488 231 Q HA 0.088 4.428 4.340 0.000 0.000 0.211 231 Q C 1.473 177.412 176.000 -0.101 0.000 0.967 231 Q CA 1.000 56.782 55.803 -0.036 0.000 0.926 231 Q CB -0.517 28.239 28.738 0.032 0.000 0.992 231 Q HN 0.168 nan 8.270 nan 0.000 0.506 232 A N -0.047 122.615 122.820 -0.263 0.000 2.545 232 A HA 0.424 4.745 4.320 0.000 0.000 0.277 232 A C 1.568 179.066 177.584 -0.144 0.000 1.301 232 A CA 0.139 51.965 52.037 -0.352 0.000 0.935 232 A CB -0.195 18.294 19.000 -0.852 0.000 1.093 232 A HN 0.339 nan 8.150 nan 0.000 0.519 233 G N -1.719 107.049 108.800 -0.053 0.000 2.679 233 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 233 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 233 G C 0.934 175.887 174.900 0.089 0.000 1.137 233 G CA 0.712 45.812 45.100 -0.001 0.000 0.787 233 G HN 0.541 nan 8.290 nan 0.000 0.534 234 Y N 0.699 120.976 120.300 -0.038 0.000 2.466 234 Y HA 0.440 4.990 4.550 0.000 0.000 0.272 234 Y C 0.627 176.522 175.900 -0.009 0.000 1.169 234 Y CA -1.434 56.657 58.100 -0.015 0.000 1.285 234 Y CB 0.123 38.584 38.460 0.001 0.000 1.078 234 Y HN -0.014 nan 8.280 nan 0.000 0.523 235 I N 0.645 121.199 120.570 -0.028 0.000 2.312 235 I HA 0.295 4.465 4.170 0.000 0.000 0.290 235 I C 0.115 176.178 176.117 -0.089 0.000 1.008 235 I CA -0.137 61.126 61.300 -0.062 0.000 1.226 235 I CB 1.292 39.290 38.000 -0.003 0.000 1.371 235 I HN -0.126 nan 8.210 nan 0.000 0.468 236 T N 3.423 117.910 114.554 -0.112 0.000 2.889 236 T HA 0.550 4.900 4.350 0.000 0.000 0.315 236 T C 0.431 175.087 174.700 -0.073 0.000 1.291 236 T CA 0.270 62.317 62.100 -0.088 0.000 1.028 236 T CB 1.560 70.370 68.868 -0.096 0.000 1.235 236 T HN 0.929 nan 8.240 nan 0.000 0.491 237 G N 1.820 110.589 108.800 -0.052 0.000 2.153 237 G HA2 -0.191 3.770 3.960 0.000 0.000 0.252 237 G HA3 -0.191 3.770 3.960 0.000 0.000 0.252 237 G C 0.268 175.151 174.900 -0.028 0.000 0.994 237 G CA 0.756 45.833 45.100 -0.038 0.000 0.698 237 G HN 0.976 nan 8.290 nan 0.000 0.521 238 T N -0.495 114.043 114.554 -0.028 0.000 2.950 238 T HA 0.693 5.043 4.350 0.000 0.000 0.288 238 T C 0.009 174.688 174.700 -0.034 0.000 1.035 238 T CA 0.481 62.572 62.100 -0.015 0.000 1.028 238 T CB 1.520 70.390 68.868 0.002 0.000 1.109 238 T HN 0.155 nan 8.240 nan 0.000 0.514 239 T N 3.163 117.688 114.554 -0.048 0.000 2.779 239 T HA 0.513 4.863 4.350 0.000 0.000 0.280 239 T C -0.970 173.634 174.700 -0.160 0.000 0.987 239 T CA -0.467 61.542 62.100 -0.151 0.000 0.966 239 T CB 0.927 69.634 68.868 -0.269 0.000 0.933 239 T HN 0.378 nan 8.240 nan 0.000 0.442 240 L N 5.488 126.627 121.223 -0.139 0.000 2.259 240 L HA 0.342 4.682 4.340 0.000 0.000 0.288 240 L C -0.257 176.537 176.870 -0.127 0.000 1.051 240 L CA -0.376 54.430 54.840 -0.056 0.000 0.824 240 L CB -0.112 41.968 42.059 0.035 0.000 1.206 240 L HN 0.621 nan 8.230 nan 0.000 0.429 241 H N 4.930 124.039 119.070 0.065 0.000 2.767 241 H HA 0.303 4.859 4.556 0.000 0.000 0.316 241 H C -0.624 174.734 175.328 0.050 0.000 1.059 241 H CA -0.136 55.955 56.048 0.071 0.000 1.461 241 H CB 1.290 31.120 29.762 0.113 0.000 1.475 241 H HN 0.399 nan 8.280 nan 0.000 0.531 242 V N 4.826 124.823 119.914 0.139 0.000 2.313 242 V HA 0.040 4.160 4.120 0.000 0.000 0.262 242 V C 0.300 176.443 176.094 0.081 0.000 1.011 242 V CA -0.658 61.697 62.300 0.091 0.000 0.858 242 V CB 0.132 31.993 31.823 0.062 0.000 1.104 242 V HN 0.778 nan 8.190 nan 0.000 0.456 243 N N 1.000 119.753 118.700 0.087 0.000 2.232 243 N HA 0.228 4.968 4.740 0.000 0.000 0.240 243 N C 1.109 176.651 175.510 0.054 0.000 1.307 243 N CA 0.297 53.382 53.050 0.058 0.000 0.859 243 N CB 0.882 39.408 38.487 0.064 0.000 1.260 243 N HN 0.582 nan 8.380 nan 0.000 0.501 244 G N -0.348 108.484 108.800 0.054 0.000 2.166 244 G HA2 -0.058 3.903 3.960 0.000 0.000 0.260 244 G HA3 -0.058 3.903 3.960 0.000 0.000 0.260 244 G C 0.986 175.908 174.900 0.037 0.000 0.986 244 G CA 0.707 45.836 45.100 0.048 0.000 0.683 244 G HN 1.549 nan 8.290 nan 0.000 0.527 245 G N -1.169 107.646 108.800 0.026 0.000 2.175 245 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 245 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 245 G C 1.093 175.997 174.900 0.006 0.000 0.982 245 G CA 1.386 46.486 45.100 -0.001 0.000 0.641 245 G HN 1.373 nan 8.290 nan 0.000 0.527 246 M N -0.954 118.670 119.600 0.040 0.000 2.108 246 M HA 0.246 4.726 4.480 0.000 0.000 0.261 246 M C 0.851 177.211 176.300 0.100 0.000 1.066 246 M CA 1.525 56.865 55.300 0.066 0.000 1.107 246 M CB 0.029 32.657 32.600 0.047 0.000 1.356 246 M HN 0.515 nan 8.290 nan 0.000 0.406 247 F N 1.029 120.921 119.950 -0.096 0.000 2.529 247 F HA 0.563 5.090 4.527 0.000 0.000 0.320 247 F C -1.382 174.289 175.800 -0.215 0.000 1.118 247 F CA -1.053 56.859 58.000 -0.146 0.000 0.915 247 F CB 1.364 40.261 39.000 -0.171 0.000 1.161 247 F HN -0.105 nan 8.300 nan 0.000 0.445 248 M N 5.572 124.572 119.600 -1.001 0.000 2.465 248 M HA 0.644 5.124 4.480 0.000 0.000 0.316 248 M C -0.843 174.891 176.300 -0.943 0.000 1.121 248 M CA -0.516 54.340 55.300 -0.739 0.000 0.934 248 M CB 2.366 34.741 32.600 -0.375 0.000 1.692 248 M HN 0.761 nan 8.290 nan 0.000 0.444 249 S N 0.000 115.364 115.700 -0.560 0.000 2.498 249 S HA 0.000 4.470 4.470 0.000 0.000 0.327 249 S CA 0.000 58.005 58.200 -0.325 0.000 1.107 249 S CB 0.000 63.067 63.200 -0.221 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517