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_A 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 0.000 176.319 176.300 0.031 0.000 2.045 2 D CA 0.000 54.019 54.000 0.032 0.000 0.868 2 D CB 0.000 40.817 40.800 0.029 0.000 0.688 3 K N 1.399 121.812 120.400 0.022 0.000 3.165 3 K HA 0.556 4.876 4.320 0.001 0.000 0.259 3 K C 1.655 178.263 176.600 0.012 0.000 1.282 3 K CA 0.957 57.252 56.287 0.015 0.000 1.259 3 K CB -1.125 31.380 32.500 0.008 0.000 1.546 3 K HN 0.820 nan 8.250 nan 0.000 0.384 4 T N -2.173 112.393 114.554 0.020 0.000 2.929 4 T HA -0.045 4.306 4.350 0.001 0.000 0.271 4 T C 1.271 175.971 174.700 0.001 0.000 1.085 4 T CA 0.980 63.090 62.100 0.016 0.000 1.125 4 T CB -0.403 68.483 68.868 0.030 0.000 0.874 4 T HN 0.417 nan 8.240 nan 0.000 0.494 5 L N 1.076 122.297 121.223 -0.004 0.000 3.017 5 L HA 0.403 4.744 4.340 0.001 0.000 0.255 5 L C 0.204 177.057 176.870 -0.030 0.000 1.247 5 L CA -0.679 54.148 54.840 -0.021 0.000 1.038 5 L CB -0.052 41.992 42.059 -0.025 0.000 1.380 5 L HN 0.108 nan 8.230 nan 0.000 0.548 6 D N 1.324 121.712 120.400 -0.020 0.000 2.488 6 D HA -0.030 4.611 4.640 0.001 0.000 0.238 6 D C 0.837 177.119 176.300 -0.029 0.000 1.138 6 D CA 0.697 54.683 54.000 -0.023 0.000 0.873 6 D CB 0.583 41.376 40.800 -0.011 0.000 1.183 6 D HN 0.098 nan 8.370 nan 0.000 0.458 7 K N 0.024 120.403 120.400 -0.035 0.000 3.363 7 K HA -0.276 4.045 4.320 0.001 0.000 0.313 7 K C -0.024 176.546 176.600 -0.051 0.000 1.259 7 K CA 0.958 57.225 56.287 -0.034 0.000 0.942 7 K CB -0.895 31.597 32.500 -0.014 0.000 1.229 7 K HN 0.631 nan 8.250 nan 0.000 0.440 8 Q N 0.424 120.185 119.800 -0.066 0.000 2.260 8 Q HA 0.437 4.778 4.340 0.001 0.000 0.238 8 Q C -0.272 175.647 176.000 -0.135 0.000 0.948 8 Q CA -0.445 55.311 55.803 -0.079 0.000 0.895 8 Q CB 1.835 30.534 28.738 -0.065 0.000 1.218 8 Q HN -0.052 nan 8.270 nan 0.000 0.470 9 V N 0.908 120.735 119.914 -0.145 0.000 2.495 9 V HA 0.705 4.825 4.120 0.001 0.000 0.298 9 V C -0.722 175.275 176.094 -0.161 0.000 1.031 9 V CA -0.574 61.589 62.300 -0.229 0.000 0.871 9 V CB 1.512 33.185 31.823 -0.249 0.000 0.988 9 V HN 0.838 nan 8.190 nan 0.000 0.432 10 A N 5.819 128.534 122.820 -0.176 0.000 2.393 10 A HA 0.886 5.206 4.320 0.001 0.000 0.306 10 A C -0.989 176.540 177.584 -0.091 0.000 1.050 10 A CA -0.537 51.436 52.037 -0.107 0.000 0.724 10 A CB 1.178 20.128 19.000 -0.083 0.000 1.248 10 A HN 0.737 nan 8.150 nan 0.000 0.424 11 I N 2.259 122.798 120.570 -0.052 0.000 2.354 11 I HA 0.410 4.581 4.170 0.001 0.000 0.292 11 I C -0.858 175.254 176.117 -0.007 0.000 0.989 11 I CA -0.826 60.459 61.300 -0.024 0.000 1.188 11 I CB 1.927 39.917 38.000 -0.017 0.000 1.342 11 I HN 0.297 nan 8.210 nan 0.000 0.457 12 V N 4.968 124.891 119.914 0.015 0.000 2.349 12 V HA 0.229 4.350 4.120 0.001 0.000 0.284 12 V C 0.369 176.477 176.094 0.022 0.000 1.014 12 V CA -0.635 61.677 62.300 0.021 0.000 0.826 12 V CB 1.619 33.466 31.823 0.040 0.000 1.009 12 V HN 0.859 nan 8.190 nan 0.000 0.431 13 T N 0.960 115.521 114.554 0.011 0.000 2.913 13 T HA 0.515 4.866 4.350 0.001 0.000 0.297 13 T C 1.048 175.755 174.700 0.012 0.000 1.029 13 T CA 0.373 62.480 62.100 0.012 0.000 1.104 13 T CB 1.357 70.228 68.868 0.006 0.000 0.964 13 T HN 1.853 nan 8.240 nan 0.000 0.532 14 G N 1.104 109.911 108.800 0.012 0.000 2.338 14 G HA2 -0.015 3.945 3.960 0.001 0.000 0.296 14 G HA3 -0.015 3.945 3.960 0.001 0.000 0.296 14 G C 0.622 175.524 174.900 0.003 0.000 1.040 14 G CA -0.028 45.077 45.100 0.008 0.000 1.004 14 G HN 1.575 nan 8.290 nan 0.000 0.509 15 A N -0.312 122.511 122.820 0.004 0.000 2.302 15 A HA 0.581 4.902 4.320 0.001 0.000 0.219 15 A C 2.157 179.718 177.584 -0.039 0.000 1.243 15 A CA 1.639 53.670 52.037 -0.010 0.000 0.856 15 A CB -0.141 18.867 19.000 0.013 0.000 0.893 15 A HN 1.412 nan 8.150 nan 0.000 0.491 16 S N -0.481 115.202 115.700 -0.029 0.000 2.371 16 S HA 0.166 4.637 4.470 0.001 0.000 0.224 16 S C 1.356 175.926 174.600 -0.050 0.000 1.029 16 S CA 1.581 59.758 58.200 -0.039 0.000 0.978 16 S CB -0.140 63.047 63.200 -0.022 0.000 0.833 16 S HN 0.969 nan 8.310 nan 0.000 0.466 17 R N -0.601 119.875 120.500 -0.039 0.000 3.003 17 R HA 0.708 5.049 4.340 0.001 0.000 0.251 17 R C 1.447 177.728 176.300 -0.032 0.000 1.265 17 R CA 0.072 56.149 56.100 -0.038 0.000 1.026 17 R CB -1.198 29.085 30.300 -0.028 0.000 1.307 17 R HN 0.785 nan 8.270 nan 0.000 0.475 18 G N 0.519 109.303 108.800 -0.026 0.000 2.990 18 G HA2 -0.386 3.574 3.960 0.001 0.000 0.359 18 G HA3 -0.386 3.574 3.960 0.001 0.000 0.359 18 G C 1.437 176.325 174.900 -0.021 0.000 0.951 18 G CA 2.037 47.126 45.100 -0.018 0.000 0.794 18 G HN 1.027 nan 8.290 nan 0.000 0.982 19 I N 1.433 121.998 120.570 -0.007 0.000 2.202 19 I HA -0.027 4.144 4.170 0.001 0.000 0.242 19 I C 3.168 179.275 176.117 -0.016 0.000 1.091 19 I CA 1.494 62.791 61.300 -0.005 0.000 1.368 19 I CB -0.731 37.276 38.000 0.013 0.000 1.058 19 I HN 0.489 nan 8.210 nan 0.000 0.410 20 G N 0.534 109.326 108.800 -0.014 0.000 2.442 20 G HA2 -0.292 3.669 3.960 0.001 0.000 0.219 20 G HA3 -0.292 3.669 3.960 0.001 0.000 0.219 20 G C 1.788 176.666 174.900 -0.037 0.000 1.141 20 G CA 0.806 45.896 45.100 -0.016 0.000 0.763 20 G HN 0.291 nan 8.290 nan 0.000 0.554 21 R N 0.449 120.913 120.500 -0.060 0.000 2.075 21 R HA 0.112 4.453 4.340 0.001 0.000 0.232 21 R C 2.868 179.103 176.300 -0.108 0.000 1.126 21 R CA 1.370 57.404 56.100 -0.109 0.000 0.963 21 R CB -0.391 29.842 30.300 -0.111 0.000 0.858 21 R HN 0.259 nan 8.270 nan 0.000 0.435 22 A N 1.063 123.837 122.820 -0.077 0.000 1.933 22 A HA -0.135 4.186 4.320 0.001 0.000 0.218 22 A C 2.135 179.673 177.584 -0.076 0.000 1.175 22 A CA 1.349 53.339 52.037 -0.079 0.000 0.628 22 A CB -0.473 18.485 19.000 -0.070 0.000 0.814 22 A HN 0.369 nan 8.150 nan 0.000 0.444 23 I N -0.359 120.179 120.570 -0.052 0.000 2.142 23 I HA -0.278 3.893 4.170 0.001 0.000 0.240 23 I C 3.014 179.132 176.117 0.001 0.000 1.078 23 I CA 1.072 62.353 61.300 -0.032 0.000 1.343 23 I CB -0.358 37.634 38.000 -0.013 0.000 1.046 23 I HN 0.356 nan 8.210 nan 0.000 0.405 24 A N 0.893 123.724 122.820 0.019 0.000 1.883 24 A HA -0.202 4.118 4.320 0.001 0.000 0.217 24 A C 2.300 180.007 177.584 0.205 0.000 1.186 24 A CA 1.624 53.736 52.037 0.124 0.000 0.624 24 A CB -0.980 18.084 19.000 0.108 0.000 0.822 24 A HN 0.388 nan 8.150 nan 0.000 0.444 25 L N -1.153 120.091 121.223 0.034 0.000 2.017 25 L HA -0.199 4.142 4.340 0.001 0.000 0.208 25 L C 2.706 179.631 176.870 0.092 0.000 1.073 25 L CA 1.809 56.691 54.840 0.070 0.000 0.745 25 L CB -0.473 41.551 42.059 -0.059 0.000 0.894 25 L HN 0.476 nan 8.230 nan 0.000 0.432 26 E N 0.576 120.785 120.200 0.014 0.000 2.106 26 E HA -0.183 4.168 4.350 0.001 0.000 0.192 26 E C 2.182 178.798 176.600 0.026 0.000 0.984 26 E CA 1.214 57.606 56.400 -0.013 0.000 0.806 26 E CB -0.201 29.427 29.700 -0.120 0.000 0.750 26 E HN 0.358 nan 8.360 nan 0.000 0.458 27 L N -0.238 121.008 121.223 0.038 0.000 2.046 27 L HA -0.130 4.211 4.340 0.001 0.000 0.208 27 L C 2.489 179.375 176.870 0.026 0.000 1.077 27 L CA 1.053 55.909 54.840 0.027 0.000 0.747 27 L CB -0.622 41.449 42.059 0.019 0.000 0.896 27 L HN 0.224 nan 8.230 nan 0.000 0.432 28 A N 0.324 123.188 122.820 0.073 0.000 1.858 28 A HA -0.219 4.102 4.320 0.001 0.000 0.216 28 A C 2.327 179.934 177.584 0.037 0.000 1.190 28 A CA 1.497 53.557 52.037 0.039 0.000 0.617 28 A CB -0.550 18.541 19.000 0.151 0.000 0.827 28 A HN 0.315 nan 8.150 nan 0.000 0.443 29 R N -0.587 119.951 120.500 0.064 0.000 2.211 29 R HA -0.111 4.230 4.340 0.001 0.000 0.240 29 R C 1.561 177.884 176.300 0.037 0.000 1.144 29 R CA 1.363 57.493 56.100 0.051 0.000 0.992 29 R CB -0.255 30.079 30.300 0.058 0.000 0.869 29 R HN 0.470 nan 8.270 nan 0.000 0.462 30 R N -0.438 120.080 120.500 0.031 0.000 2.356 30 R HA 0.104 4.445 4.340 0.001 0.000 0.234 30 R C 0.794 177.096 176.300 0.004 0.000 0.929 30 R CA 0.567 56.683 56.100 0.025 0.000 1.084 30 R CB 0.878 31.199 30.300 0.035 0.000 1.105 30 R HN 0.398 nan 8.270 nan 0.000 0.515 31 G N 0.446 109.241 108.800 -0.009 0.000 2.176 31 G HA2 -0.269 3.691 3.960 0.001 0.000 0.232 31 G HA3 -0.269 3.691 3.960 0.001 0.000 0.232 31 G C 0.223 175.090 174.900 -0.056 0.000 0.986 31 G CA -0.080 45.004 45.100 -0.027 0.000 0.643 31 G HN 0.484 nan 8.290 nan 0.000 0.522 32 A N 0.008 122.787 122.820 -0.067 0.000 2.371 32 A HA 0.760 5.081 4.320 0.001 0.000 0.257 32 A C 0.458 177.937 177.584 -0.175 0.000 1.089 32 A CA 0.534 52.504 52.037 -0.111 0.000 0.794 32 A CB 0.534 19.476 19.000 -0.096 0.000 1.029 32 A HN 1.277 nan 8.150 nan 0.000 0.488 33 M N 3.149 122.600 119.600 -0.249 0.000 2.146 33 M HA 0.442 4.922 4.480 0.001 0.000 0.352 33 M C -1.125 174.944 176.300 -0.384 0.000 1.343 33 M CA 0.060 55.134 55.300 -0.376 0.000 1.115 33 M CB 0.278 32.540 32.600 -0.564 0.000 1.657 33 M HN 0.264 nan 8.290 nan 0.000 0.471 34 V N 7.770 127.443 119.914 -0.401 0.000 2.409 34 V HA 0.459 4.580 4.120 0.001 0.000 0.291 34 V C -0.331 175.610 176.094 -0.255 0.000 1.020 34 V CA -0.603 61.527 62.300 -0.283 0.000 0.848 34 V CB 1.511 33.228 31.823 -0.176 0.000 0.990 34 V HN 0.763 nan 8.190 nan 0.000 0.430 35 I N 4.552 125.047 120.570 -0.124 0.000 2.291 35 I HA 0.479 4.649 4.170 0.001 0.000 0.290 35 I C 1.005 177.158 176.117 0.060 0.000 1.050 35 I CA 0.085 61.375 61.300 -0.017 0.000 1.245 35 I CB 1.200 39.200 38.000 0.000 0.000 1.405 35 I HN 0.705 nan 8.210 nan 0.000 0.478 36 G N 3.861 112.756 108.800 0.159 0.000 2.356 36 G HA2 0.520 4.481 3.960 0.001 0.000 0.298 36 G HA3 0.520 4.481 3.960 0.001 0.000 0.298 36 G C -0.095 174.859 174.900 0.090 0.000 1.145 36 G CA -0.270 44.916 45.100 0.145 0.000 0.850 36 G HN 0.528 nan 8.290 nan 0.000 0.487 37 T N -1.110 113.476 114.554 0.054 0.000 2.888 37 T HA 0.806 5.156 4.350 0.001 0.000 0.284 37 T C -0.103 174.612 174.700 0.025 0.000 1.017 37 T CA -0.270 61.853 62.100 0.038 0.000 1.022 37 T CB 2.040 70.925 68.868 0.028 0.000 1.013 37 T HN 1.308 nan 8.240 nan 0.000 0.465 38 A N 1.509 124.342 122.820 0.022 0.000 2.527 38 A HA 0.721 5.042 4.320 0.001 0.000 0.293 38 A C 1.176 178.768 177.584 0.012 0.000 1.117 38 A CA -0.241 51.804 52.037 0.013 0.000 0.723 38 A CB 1.013 20.018 19.000 0.008 0.000 1.313 38 A HN 1.191 nan 8.150 nan 0.000 0.411 39 T N -1.896 112.663 114.554 0.009 0.000 2.951 39 T HA 0.132 4.482 4.350 0.001 0.000 0.268 39 T C 0.900 175.605 174.700 0.008 0.000 1.073 39 T CA 1.752 63.856 62.100 0.008 0.000 1.134 39 T CB -0.658 68.214 68.868 0.006 0.000 0.884 39 T HN 1.529 nan 8.240 nan 0.000 0.479 40 T N -1.797 112.762 114.554 0.008 0.000 2.907 40 T HA 0.579 4.929 4.350 0.001 0.000 0.290 40 T C 0.604 175.309 174.700 0.009 0.000 1.066 40 T CA -0.657 61.447 62.100 0.007 0.000 1.012 40 T CB 2.337 71.207 68.868 0.005 0.000 1.184 40 T HN -0.065 nan 8.240 nan 0.000 0.522 41 E N 0.800 121.006 120.200 0.010 0.000 2.106 41 E HA 0.055 4.406 4.350 0.001 0.000 0.192 41 E C 2.208 178.815 176.600 0.011 0.000 0.984 41 E CA 1.786 58.194 56.400 0.012 0.000 0.806 41 E CB -0.801 28.906 29.700 0.011 0.000 0.750 41 E HN 0.774 nan 8.360 nan 0.000 0.458 42 A N 0.234 123.058 122.820 0.007 0.000 1.877 42 A HA -0.074 4.247 4.320 0.001 0.000 0.216 42 A C 2.498 180.084 177.584 0.003 0.000 1.186 42 A CA 1.851 53.891 52.037 0.005 0.000 0.620 42 A CB -1.469 17.532 19.000 0.001 0.000 0.822 42 A HN 0.412 nan 8.150 nan 0.000 0.443 43 G N -0.367 108.435 108.800 0.002 0.000 2.513 43 G HA2 -0.118 3.842 3.960 0.001 0.000 0.219 43 G HA3 -0.118 3.842 3.960 0.001 0.000 0.219 43 G C 1.763 176.667 174.900 0.006 0.000 1.160 43 G CA 1.910 47.010 45.100 -0.001 0.000 0.767 43 G HN 0.869 nan 8.290 nan 0.000 0.571 44 A N 0.364 123.194 122.820 0.016 0.000 1.858 44 A HA -0.048 4.272 4.320 0.001 0.000 0.216 44 A C 2.227 179.833 177.584 0.035 0.000 1.190 44 A CA 2.077 54.133 52.037 0.031 0.000 0.617 44 A CB -0.542 18.478 19.000 0.033 0.000 0.827 44 A HN 0.347 nan 8.150 nan 0.000 0.443 45 E N 0.137 120.353 120.200 0.026 0.000 2.058 45 E HA -0.180 4.171 4.350 0.001 0.000 0.194 45 E C 2.136 178.748 176.600 0.021 0.000 0.997 45 E CA 1.582 57.998 56.400 0.027 0.000 0.801 45 E CB -0.684 29.027 29.700 0.019 0.000 0.746 45 E HN 0.474 nan 8.360 nan 0.000 0.450 46 G N 0.991 109.793 108.800 0.004 0.000 2.432 46 G HA2 -0.210 3.751 3.960 0.001 0.000 0.219 46 G HA3 -0.210 3.751 3.960 0.001 0.000 0.219 46 G C 1.811 176.688 174.900 -0.039 0.000 1.135 46 G CA 0.767 45.858 45.100 -0.016 0.000 0.767 46 G HN 0.288 nan 8.290 nan 0.000 0.550 47 I N 1.084 121.638 120.570 -0.027 0.000 2.202 47 I HA -0.035 4.136 4.170 0.001 0.000 0.242 47 I C 3.094 179.219 176.117 0.013 0.000 1.091 47 I CA 0.906 62.164 61.300 -0.070 0.000 1.368 47 I CB -0.424 37.578 38.000 0.003 0.000 1.058 47 I HN 0.225 nan 8.210 nan 0.000 0.410 48 G N 0.636 109.515 108.800 0.131 0.000 2.476 48 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 48 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 48 G C 1.811 176.794 174.900 0.138 0.000 1.164 48 G CA 0.969 46.189 45.100 0.200 0.000 0.768 48 G HN 0.502 nan 8.290 nan 0.000 0.560 49 A N 0.774 123.625 122.820 0.052 0.000 1.969 49 A HA 0.390 4.710 4.320 0.001 0.000 0.218 49 A C 2.751 180.334 177.584 -0.002 0.000 1.169 49 A CA 1.993 54.047 52.037 0.028 0.000 0.635 49 A CB -0.542 18.464 19.000 0.010 0.000 0.810 49 A HN 0.779 nan 8.150 nan 0.000 0.445 50 A N -0.946 121.830 122.820 -0.073 0.000 1.929 50 A HA 0.120 4.441 4.320 0.001 0.000 0.216 50 A C 1.864 179.365 177.584 -0.138 0.000 1.176 50 A CA 1.276 53.223 52.037 -0.149 0.000 0.628 50 A CB -0.621 18.221 19.000 -0.263 0.000 0.816 50 A HN 0.406 nan 8.150 nan 0.000 0.444 51 F N 0.401 120.349 119.950 -0.003 0.000 2.031 51 F HA -0.050 4.478 4.527 0.000 0.000 0.295 51 F C 2.974 178.774 175.800 0.000 0.000 1.133 51 F CA 1.775 59.773 58.000 -0.003 0.000 1.188 51 F CB -0.988 38.009 39.000 -0.004 0.000 0.974 51 F HN 0.299 nan 8.300 nan 0.000 0.473 52 K N 0.359 120.888 120.400 0.215 0.000 2.108 52 K HA -0.363 3.957 4.320 0.001 0.000 0.219 52 K C 2.008 178.654 176.600 0.077 0.000 1.054 52 K CA 2.490 58.845 56.287 0.113 0.000 0.945 52 K CB -1.782 30.768 32.500 0.083 0.000 0.728 52 K HN 0.571 nan 8.250 nan 0.000 0.462 53 Q N -1.070 118.762 119.800 0.054 0.000 2.124 53 Q HA 0.031 4.371 4.340 0.001 0.000 0.202 53 Q C 2.220 178.239 176.000 0.032 0.000 0.977 53 Q CA 1.387 57.208 55.803 0.029 0.000 0.850 53 Q CB -0.233 28.508 28.738 0.005 0.000 0.901 53 Q HN 0.661 nan 8.270 nan 0.000 0.429 54 A N -0.432 122.414 122.820 0.043 0.000 2.238 54 A HA 0.293 4.614 4.320 0.001 0.000 0.208 54 A C 1.162 178.781 177.584 0.058 0.000 1.177 54 A CA 0.724 52.788 52.037 0.044 0.000 0.804 54 A CB -0.345 18.681 19.000 0.043 0.000 0.823 54 A HN 0.588 nan 8.150 nan 0.000 0.482 55 G N -0.948 107.891 108.800 0.065 0.000 2.204 55 G HA2 -0.156 3.804 3.960 0.001 0.000 0.244 55 G HA3 -0.156 3.804 3.960 0.001 0.000 0.244 55 G C -0.319 174.618 174.900 0.061 0.000 1.062 55 G CA 0.274 45.407 45.100 0.054 0.000 0.798 55 G HN 0.532 nan 8.290 nan 0.000 0.496 56 L N -0.767 120.511 121.223 0.091 0.000 2.422 56 L HA 0.809 5.149 4.340 0.001 0.000 0.264 56 L C 0.764 177.651 176.870 0.029 0.000 0.984 56 L CA -0.699 54.189 54.840 0.079 0.000 0.819 56 L CB 1.573 43.733 42.059 0.168 0.000 1.330 56 L HN 0.398 nan 8.230 nan 0.000 0.410 57 E N 1.141 121.307 120.200 -0.057 0.000 2.438 57 E HA 0.543 4.894 4.350 0.001 0.000 0.261 57 E C 0.343 176.696 176.600 -0.412 0.000 1.103 57 E CA 0.424 56.738 56.400 -0.145 0.000 0.959 57 E CB 0.688 30.307 29.700 -0.134 0.000 0.958 57 E HN 1.058 nan 8.360 nan 0.000 0.447 58 G N -0.276 108.216 108.800 -0.513 0.000 2.329 58 G HA2 0.418 4.379 3.960 0.001 0.000 0.308 58 G HA3 0.418 4.379 3.960 0.001 0.000 0.308 58 G C -0.946 173.693 174.900 -0.435 0.000 1.587 58 G CA -0.312 44.114 45.100 -1.123 0.000 0.978 58 G HN 0.719 nan 8.290 nan 0.000 0.685 59 R N 0.128 120.478 120.500 -0.250 0.000 2.574 59 R HA 0.667 5.008 4.340 0.001 0.000 0.288 59 R C 0.493 176.910 176.300 0.196 0.000 1.004 59 R CA -0.124 56.009 56.100 0.055 0.000 0.895 59 R CB 1.724 32.043 30.300 0.032 0.000 1.191 59 R HN 1.154 nan 8.270 nan 0.000 0.444 60 G N 1.452 110.371 108.800 0.197 0.000 2.476 60 G HA2 0.611 4.572 3.960 0.001 0.000 0.269 60 G HA3 0.611 4.572 3.960 0.001 0.000 0.269 60 G C -1.105 173.849 174.900 0.090 0.000 1.195 60 G CA -0.163 45.021 45.100 0.140 0.000 0.843 60 G HN 0.691 nan 8.290 nan 0.000 0.545 61 A N 0.543 123.405 122.820 0.070 0.000 2.594 61 A HA 0.639 4.960 4.320 0.001 0.000 0.295 61 A C -0.766 176.841 177.584 0.038 0.000 1.071 61 A CA -0.513 51.554 52.037 0.051 0.000 0.685 61 A CB 1.601 20.631 19.000 0.051 0.000 1.285 61 A HN 1.039 nan 8.150 nan 0.000 0.405 62 V N 1.679 121.610 119.914 0.029 0.000 2.488 62 V HA 0.526 4.647 4.120 0.001 0.000 0.277 62 V C -0.342 175.764 176.094 0.020 0.000 1.046 62 V CA -0.014 62.299 62.300 0.022 0.000 0.986 62 V CB 0.748 32.581 31.823 0.018 0.000 0.989 62 V HN 0.834 nan 8.190 nan 0.000 0.475 63 L N 4.948 126.181 121.223 0.017 0.000 2.493 63 L HA 0.583 4.924 4.340 0.001 0.000 0.265 63 L C -0.807 176.070 176.870 0.012 0.000 0.954 63 L CA -0.390 54.458 54.840 0.014 0.000 0.844 63 L CB 2.211 44.279 42.059 0.015 0.000 1.302 63 L HN 0.635 nan 8.230 nan 0.000 0.405 64 N N 3.142 121.849 118.700 0.011 0.000 2.457 64 N HA 0.241 4.982 4.740 0.001 0.000 0.250 64 N C 0.748 176.264 175.510 0.010 0.000 0.982 64 N CA -0.104 52.952 53.050 0.010 0.000 0.941 64 N CB 1.552 40.045 38.487 0.010 0.000 1.120 64 N HN 0.565 nan 8.380 nan 0.000 0.505 65 V N 1.459 121.379 119.914 0.010 0.000 3.141 65 V HA 0.023 4.143 4.120 0.001 0.000 0.265 65 V C 0.865 176.966 176.094 0.012 0.000 1.126 65 V CA 1.359 63.664 62.300 0.009 0.000 1.141 65 V CB -0.843 30.984 31.823 0.008 0.000 0.743 65 V HN 0.553 nan 8.190 nan 0.000 0.492 66 N N 0.634 119.343 118.700 0.014 0.000 2.422 66 N HA 0.019 4.760 4.740 0.001 0.000 0.181 66 N C 0.374 175.896 175.510 0.019 0.000 1.080 66 N CA 0.566 53.628 53.050 0.019 0.000 0.893 66 N CB 0.050 38.548 38.487 0.017 0.000 0.973 66 N HN 0.501 nan 8.380 nan 0.000 0.456 67 D N 0.453 120.862 120.400 0.015 0.000 2.380 67 D HA 0.265 4.906 4.640 0.001 0.000 0.230 67 D C 0.680 176.986 176.300 0.010 0.000 1.154 67 D CA -0.376 53.632 54.000 0.013 0.000 0.859 67 D CB 1.036 41.842 40.800 0.011 0.000 1.045 67 D HN 0.137 nan 8.370 nan 0.000 0.495 68 A N 3.198 126.025 122.820 0.013 0.000 1.933 68 A HA -0.150 4.170 4.320 0.001 0.000 0.218 68 A C 2.054 179.639 177.584 0.002 0.000 1.175 68 A CA 1.615 53.656 52.037 0.007 0.000 0.628 68 A CB -0.424 18.585 19.000 0.014 0.000 0.814 68 A HN 0.599 nan 8.150 nan 0.000 0.444 69 T N 0.111 114.668 114.554 0.005 0.000 2.737 69 T HA 0.016 4.367 4.350 0.001 0.000 0.265 69 T C 2.267 176.968 174.700 0.002 0.000 1.038 69 T CA 1.531 63.633 62.100 0.003 0.000 1.144 69 T CB -0.439 68.432 68.868 0.005 0.000 0.866 69 T HN 0.595 nan 8.240 nan 0.000 0.434 70 A N 0.951 123.773 122.820 0.004 0.000 1.902 70 A HA -0.066 4.255 4.320 0.001 0.000 0.217 70 A C 2.580 180.166 177.584 0.003 0.000 1.181 70 A CA 1.410 53.450 52.037 0.005 0.000 0.623 70 A CB -1.089 17.915 19.000 0.007 0.000 0.818 70 A HN 0.343 nan 8.150 nan 0.000 0.443 71 V N 0.616 120.529 119.914 -0.001 0.000 2.287 71 V HA -0.258 3.863 4.120 0.001 0.000 0.248 71 V C 2.193 178.280 176.094 -0.011 0.000 1.053 71 V CA 2.425 64.721 62.300 -0.008 0.000 1.027 71 V CB -0.775 31.039 31.823 -0.015 0.000 0.646 71 V HN 0.510 nan 8.190 nan 0.000 0.447 72 D N 0.135 120.528 120.400 -0.012 0.000 2.178 72 D HA -0.081 4.560 4.640 0.001 0.000 0.202 72 D C 2.151 178.447 176.300 -0.006 0.000 0.974 72 D CA 1.499 55.491 54.000 -0.013 0.000 0.841 72 D CB -0.255 40.537 40.800 -0.013 0.000 0.953 72 D HN 0.450 nan 8.370 nan 0.000 0.478 73 A N 0.448 123.267 122.820 -0.002 0.000 2.014 73 A HA -0.088 4.232 4.320 0.001 0.000 0.218 73 A C 2.056 179.645 177.584 0.007 0.000 1.163 73 A CA 0.645 52.683 52.037 0.002 0.000 0.652 73 A CB -0.415 18.587 19.000 0.003 0.000 0.808 73 A HN 0.218 nan 8.150 nan 0.000 0.449 74 L N -0.149 121.080 121.223 0.009 0.000 2.072 74 L HA -0.053 4.288 4.340 0.001 0.000 0.205 74 L C 2.356 179.239 176.870 0.022 0.000 1.079 74 L CA 1.722 56.573 54.840 0.018 0.000 0.752 74 L CB -0.596 41.473 42.059 0.016 0.000 0.906 74 L HN 0.147 nan 8.230 nan 0.000 0.436 75 V N 0.125 120.045 119.914 0.009 0.000 2.261 75 V HA -0.305 3.816 4.120 0.001 0.000 0.246 75 V C 2.591 178.694 176.094 0.016 0.000 1.047 75 V CA 2.033 64.338 62.300 0.009 0.000 1.015 75 V CB -0.781 31.037 31.823 -0.008 0.000 0.642 75 V HN 0.634 nan 8.190 nan 0.000 0.446 76 E N 0.984 121.189 120.200 0.007 0.000 2.058 76 E HA -0.278 4.073 4.350 0.001 0.000 0.194 76 E C 2.357 178.960 176.600 0.006 0.000 0.997 76 E CA 2.112 58.514 56.400 0.004 0.000 0.801 76 E CB -0.211 29.487 29.700 -0.003 0.000 0.746 76 E HN 0.712 nan 8.360 nan 0.000 0.450 77 S N -0.363 115.343 115.700 0.010 0.000 2.368 77 S HA -0.131 4.340 4.470 0.001 0.000 0.224 77 S C 2.124 176.738 174.600 0.024 0.000 1.029 77 S CA 1.638 59.841 58.200 0.004 0.000 0.988 77 S CB -0.746 62.459 63.200 0.009 0.000 0.838 77 S HN 0.264 nan 8.310 nan 0.000 0.462 78 T N 3.002 117.601 114.554 0.075 0.000 2.746 78 T HA 0.101 4.452 4.350 0.001 0.000 0.267 78 T C 1.726 176.528 174.700 0.169 0.000 1.039 78 T CA 1.503 63.710 62.100 0.178 0.000 1.142 78 T CB -0.527 68.431 68.868 0.150 0.000 0.866 78 T HN 0.321 nan 8.240 nan 0.000 0.444 79 L N 0.563 121.834 121.223 0.081 0.000 2.056 79 L HA -0.069 4.272 4.340 0.001 0.000 0.207 79 L C 2.749 179.628 176.870 0.014 0.000 1.078 79 L CA 1.286 56.160 54.840 0.056 0.000 0.749 79 L CB -0.466 41.609 42.059 0.027 0.000 0.901 79 L HN 0.193 nan 8.230 nan 0.000 0.433 80 K N 0.351 120.739 120.400 -0.019 0.000 2.032 80 K HA -0.263 4.057 4.320 0.001 0.000 0.209 80 K C 2.080 178.601 176.600 -0.131 0.000 1.048 80 K CA 1.921 58.172 56.287 -0.059 0.000 0.927 80 K CB 0.035 32.502 32.500 -0.056 0.000 0.712 80 K HN 0.283 nan 8.250 nan 0.000 0.441 81 E N -1.078 118.983 120.200 -0.231 0.000 2.076 81 E HA -0.118 4.233 4.350 0.001 0.000 0.190 81 E C 1.322 177.543 176.600 -0.631 0.000 0.979 81 E CA 1.034 57.114 56.400 -0.534 0.000 0.807 81 E CB 0.107 29.267 29.700 -0.900 0.000 0.761 81 E HN 0.257 nan 8.360 nan 0.000 0.454 82 F N -1.154 118.782 119.950 -0.023 0.000 2.717 82 F HA 0.365 4.893 4.527 0.001 0.000 0.297 82 F C 1.609 177.395 175.800 -0.022 0.000 1.113 82 F CA 0.515 58.500 58.000 -0.025 0.000 1.319 82 F CB 0.946 39.928 39.000 -0.031 0.000 1.097 82 F HN 0.188 nan 8.300 nan 0.000 0.595 83 G N 0.735 109.599 108.800 0.106 0.000 2.162 83 G HA2 0.005 3.965 3.960 0.001 0.000 0.260 83 G HA3 0.005 3.965 3.960 0.001 0.000 0.260 83 G C 0.143 175.082 174.900 0.064 0.000 0.976 83 G CA 0.186 45.322 45.100 0.061 0.000 0.655 83 G HN 0.902 nan 8.290 nan 0.000 0.533 84 A N -1.200 121.675 122.820 0.092 0.000 2.599 84 A HA 0.803 5.124 4.320 0.001 0.000 0.294 84 A C -1.275 176.335 177.584 0.042 0.000 1.055 84 A CA 0.022 52.089 52.037 0.051 0.000 0.683 84 A CB 1.403 20.424 19.000 0.034 0.000 1.278 84 A HN 1.404 nan 8.150 nan 0.000 0.412 85 L N 2.488 123.717 121.223 0.009 0.000 2.568 85 L HA 0.440 4.781 4.340 0.001 0.000 0.262 85 L C -0.407 176.447 176.870 -0.026 0.000 0.980 85 L CA -0.502 54.331 54.840 -0.011 0.000 0.882 85 L CB 1.360 43.418 42.059 -0.002 0.000 1.198 85 L HN 0.904 nan 8.230 nan 0.000 0.425 86 N N 2.225 120.900 118.700 -0.041 0.000 2.454 86 N HA 0.145 4.886 4.740 0.001 0.000 0.177 86 N C -0.276 175.207 175.510 -0.046 0.000 1.049 86 N CA 0.476 53.501 53.050 -0.042 0.000 0.887 86 N CB 1.474 39.934 38.487 -0.046 0.000 1.095 86 N HN 0.230 nan 8.380 nan 0.000 0.446 87 V N 2.189 122.072 119.914 -0.052 0.000 2.588 87 V HA 0.405 4.526 4.120 0.001 0.000 0.304 87 V C -0.949 175.118 176.094 -0.044 0.000 1.042 87 V CA -0.886 61.385 62.300 -0.049 0.000 0.877 87 V CB 2.513 34.305 31.823 -0.051 0.000 0.996 87 V HN 0.013 nan 8.190 nan 0.000 0.425 88 L N 6.170 127.370 121.223 -0.039 0.000 2.349 88 L HA 0.761 5.102 4.340 0.001 0.000 0.278 88 L C -0.790 176.063 176.870 -0.029 0.000 0.996 88 L CA -0.088 54.732 54.840 -0.033 0.000 0.825 88 L CB 1.874 43.912 42.059 -0.035 0.000 1.243 88 L HN 0.442 nan 8.230 nan 0.000 0.412 89 V N 4.848 124.750 119.914 -0.021 0.000 2.357 89 V HA 0.401 4.522 4.120 0.001 0.000 0.284 89 V C -0.177 175.910 176.094 -0.011 0.000 1.018 89 V CA -0.542 61.748 62.300 -0.016 0.000 0.841 89 V CB 1.271 33.089 31.823 -0.009 0.000 0.991 89 V HN 0.789 nan 8.190 nan 0.000 0.437 90 N N 3.989 122.681 118.700 -0.014 0.000 2.521 90 N HA 0.244 4.984 4.740 0.001 0.000 0.236 90 N C 0.801 176.307 175.510 -0.005 0.000 1.067 90 N CA -0.192 52.852 53.050 -0.011 0.000 0.939 90 N CB 0.355 38.833 38.487 -0.015 0.000 1.201 90 N HN 0.691 nan 8.380 nan 0.000 0.511 91 N N 1.657 120.358 118.700 0.002 0.000 2.181 91 N HA 0.083 4.824 4.740 0.001 0.000 0.207 91 N C -0.313 175.207 175.510 0.017 0.000 1.182 91 N CA -0.189 52.866 53.050 0.010 0.000 0.893 91 N CB 0.468 38.961 38.487 0.010 0.000 1.032 91 N HN 0.422 nan 8.380 nan 0.000 0.513 92 A N 0.960 123.787 122.820 0.013 0.000 2.537 92 A HA 0.467 4.788 4.320 0.001 0.000 0.260 92 A C 0.440 178.039 177.584 0.026 0.000 1.082 92 A CA 0.573 52.620 52.037 0.016 0.000 0.765 92 A CB -0.364 18.643 19.000 0.011 0.000 1.019 92 A HN 0.318 nan 8.150 nan 0.000 0.507 93 G N 1.401 110.225 108.800 0.040 0.000 2.732 93 G HA2 0.596 4.557 3.960 0.001 0.000 0.296 93 G HA3 0.596 4.557 3.960 0.001 0.000 0.296 93 G C -0.876 174.065 174.900 0.067 0.000 1.448 93 G CA -0.194 44.949 45.100 0.071 0.000 0.911 93 G HN 1.406 nan 8.290 nan 0.000 0.528 94 I N -1.409 119.205 120.570 0.073 0.000 2.934 94 I HA 0.903 5.074 4.170 0.001 0.000 0.306 94 I C -0.079 176.050 176.117 0.020 0.000 1.110 94 I CA -1.139 60.176 61.300 0.026 0.000 1.019 94 I CB 2.592 40.597 38.000 0.008 0.000 1.227 94 I HN 0.565 nan 8.210 nan 0.000 0.434 95 T N 0.304 114.807 114.554 -0.084 0.000 2.888 95 T HA 0.533 4.883 4.350 0.001 0.000 0.284 95 T C -0.441 174.213 174.700 -0.077 0.000 1.017 95 T CA -0.722 61.279 62.100 -0.165 0.000 1.022 95 T CB 1.825 70.470 68.868 -0.372 0.000 1.013 95 T HN 0.669 nan 8.240 nan 0.000 0.465 96 Q N 1.910 121.683 119.800 -0.045 0.000 3.122 96 Q HA 0.218 4.559 4.340 0.001 0.000 0.282 96 Q C -1.267 174.730 176.000 -0.004 0.000 0.947 96 Q CA -0.527 55.266 55.803 -0.016 0.000 0.812 96 Q CB 1.130 29.873 28.738 0.009 0.000 1.333 96 Q HN 0.682 nan 8.270 nan 0.000 0.430 97 D N 2.599 122.982 120.400 -0.029 0.000 2.425 97 D HA 0.361 5.002 4.640 0.001 0.000 0.247 97 D C 0.428 176.734 176.300 0.011 0.000 1.147 97 D CA 0.791 54.783 54.000 -0.014 0.000 0.879 97 D CB 0.951 41.727 40.800 -0.040 0.000 1.179 97 D HN 0.546 nan 8.370 nan 0.000 0.456 98 Q N -0.910 118.909 119.800 0.032 0.000 2.617 98 Q HA 0.581 4.922 4.340 0.001 0.000 0.270 98 Q C -0.472 175.558 176.000 0.050 0.000 0.967 98 Q CA -0.456 55.368 55.803 0.036 0.000 0.887 98 Q CB 0.037 28.800 28.738 0.042 0.000 1.516 98 Q HN 0.786 nan 8.270 nan 0.000 0.395 99 L N 0.796 122.043 121.223 0.040 0.000 2.593 99 L HA 0.611 4.952 4.340 0.001 0.000 0.287 99 L C 2.000 178.901 176.870 0.052 0.000 1.243 99 L CA 1.088 55.953 54.840 0.042 0.000 0.890 99 L CB -1.044 41.032 42.059 0.029 0.000 1.134 99 L HN 2.320 nan 8.230 nan 0.000 0.502 100 A N 3.004 125.859 122.820 0.059 0.000 1.948 100 A HA -0.171 4.150 4.320 0.001 0.000 0.220 100 A C 2.218 179.822 177.584 0.034 0.000 1.177 100 A CA 2.197 54.271 52.037 0.061 0.000 0.636 100 A CB -0.442 18.590 19.000 0.054 0.000 0.815 100 A HN 0.981 nan 8.150 nan 0.000 0.449 101 M N -0.820 118.794 119.600 0.024 0.000 2.086 101 M HA -0.127 4.353 4.480 0.001 0.000 0.261 101 M C 2.133 178.441 176.300 0.013 0.000 1.067 101 M CA 1.696 57.003 55.300 0.011 0.000 1.116 101 M CB -1.035 31.572 32.600 0.010 0.000 1.348 101 M HN 0.419 nan 8.290 nan 0.000 0.407 102 R N -0.741 119.771 120.500 0.021 0.000 2.276 102 R HA 0.178 4.519 4.340 0.001 0.000 0.196 102 R C 0.954 177.273 176.300 0.033 0.000 0.961 102 R CA -0.227 55.886 56.100 0.022 0.000 1.024 102 R CB -0.100 30.212 30.300 0.020 0.000 0.940 102 R HN 0.300 nan 8.270 nan 0.000 0.480 103 M N 2.748 122.377 119.600 0.048 0.000 2.474 103 M HA -0.029 4.451 4.480 0.001 0.000 0.352 103 M C -0.454 175.889 176.300 0.071 0.000 1.690 103 M CA 0.740 56.086 55.300 0.075 0.000 1.112 103 M CB 0.350 33.021 32.600 0.119 0.000 2.062 103 M HN -0.106 nan 8.290 nan 0.000 0.461 104 K N 3.739 124.181 120.400 0.070 0.000 2.319 104 K HA -0.010 4.311 4.320 0.001 0.000 0.265 104 K C 0.288 176.947 176.600 0.099 0.000 1.000 104 K CA -0.389 55.936 56.287 0.063 0.000 0.943 104 K CB 0.491 33.022 32.500 0.052 0.000 0.950 104 K HN 0.649 nan 8.250 nan 0.000 0.485 105 D N 1.999 122.445 120.400 0.076 0.000 2.104 105 D HA -0.203 4.438 4.640 0.001 0.000 0.194 105 D C 1.348 177.746 176.300 0.164 0.000 0.994 105 D CA 2.056 56.117 54.000 0.102 0.000 0.830 105 D CB -0.135 40.697 40.800 0.053 0.000 0.959 105 D HN 0.708 nan 8.370 nan 0.000 0.452 106 D N 0.090 120.556 120.400 0.109 0.000 2.182 106 D HA -0.182 4.459 4.640 0.001 0.000 0.201 106 D C 1.523 177.883 176.300 0.101 0.000 0.986 106 D CA 1.111 55.168 54.000 0.095 0.000 0.847 106 D CB -0.394 40.442 40.800 0.060 0.000 0.942 106 D HN 0.322 nan 8.370 nan 0.000 0.467 107 E N -0.650 119.619 120.200 0.115 0.000 2.107 107 E HA -0.118 4.233 4.350 0.001 0.000 0.191 107 E C 1.649 178.330 176.600 0.135 0.000 0.982 107 E CA 0.646 57.108 56.400 0.104 0.000 0.809 107 E CB -0.288 29.471 29.700 0.099 0.000 0.756 107 E HN 0.534 nan 8.360 nan 0.000 0.459 108 W N 2.382 123.694 121.300 0.021 0.000 2.408 108 W HA -0.150 4.511 4.660 0.001 0.000 0.311 108 W C 1.065 177.597 176.519 0.022 0.000 1.190 108 W CA 1.295 58.654 57.345 0.023 0.000 1.321 108 W CB -0.260 29.209 29.460 0.016 0.000 1.143 108 W HN 0.000 nan 8.180 nan 0.000 0.501 109 D N 0.898 121.429 120.400 0.220 0.000 2.116 109 D HA -0.187 4.454 4.640 0.001 0.000 0.193 109 D C 2.363 178.645 176.300 -0.030 0.000 0.998 109 D CA 2.458 56.520 54.000 0.102 0.000 0.836 109 D CB -0.856 40.034 40.800 0.149 0.000 0.951 109 D HN 0.185 nan 8.370 nan 0.000 0.449 110 A N 0.326 123.140 122.820 -0.011 0.000 1.933 110 A HA -0.124 4.196 4.320 0.001 0.000 0.218 110 A C 2.534 180.081 177.584 -0.062 0.000 1.175 110 A CA 1.255 53.279 52.037 -0.021 0.000 0.628 110 A CB -0.599 18.402 19.000 0.002 0.000 0.814 110 A HN 0.167 nan 8.150 nan 0.000 0.444 111 V N 0.354 120.198 119.914 -0.116 0.000 2.323 111 V HA -0.176 3.944 4.120 0.001 0.000 0.244 111 V C 2.428 178.393 176.094 -0.215 0.000 1.041 111 V CA 1.431 63.654 62.300 -0.129 0.000 1.025 111 V CB -0.539 31.213 31.823 -0.117 0.000 0.656 111 V HN 0.492 nan 8.190 nan 0.000 0.451 112 I N 0.380 120.720 120.570 -0.384 0.000 2.179 112 I HA -0.203 3.968 4.170 0.001 0.000 0.242 112 I C 2.329 178.352 176.117 -0.158 0.000 1.088 112 I CA 1.773 62.861 61.300 -0.353 0.000 1.357 112 I CB -1.110 36.589 38.000 -0.502 0.000 1.051 112 I HN 0.366 nan 8.210 nan 0.000 0.409 113 D N 0.487 120.827 120.400 -0.102 0.000 2.084 113 D HA -0.129 4.511 4.640 0.001 0.000 0.194 113 D C 2.172 178.458 176.300 -0.024 0.000 0.990 113 D CA 1.687 55.666 54.000 -0.035 0.000 0.826 113 D CB -0.337 40.458 40.800 -0.008 0.000 0.971 113 D HN 0.261 nan 8.370 nan 0.000 0.453 114 T N 1.322 115.859 114.554 -0.029 0.000 2.737 114 T HA -0.091 4.260 4.350 0.001 0.000 0.265 114 T C 1.503 176.193 174.700 -0.017 0.000 1.038 114 T CA 1.120 63.213 62.100 -0.012 0.000 1.144 114 T CB -0.167 68.699 68.868 -0.002 0.000 0.866 114 T HN 0.047 nan 8.240 nan 0.000 0.434 115 N N 0.263 118.938 118.700 -0.041 0.000 2.424 115 N HA 0.176 4.916 4.740 0.001 0.000 0.178 115 N C 1.206 176.671 175.510 -0.076 0.000 1.060 115 N CA 0.237 53.252 53.050 -0.057 0.000 0.901 115 N CB 0.137 38.572 38.487 -0.087 0.000 0.979 115 N HN 0.223 nan 8.380 nan 0.000 0.451 116 L N -0.238 120.944 121.223 -0.070 0.000 2.666 116 L HA 0.319 4.660 4.340 0.001 0.000 0.184 116 L C 1.750 178.628 176.870 0.013 0.000 1.092 116 L CA 0.885 55.694 54.840 -0.052 0.000 0.857 116 L CB -0.505 41.497 42.059 -0.095 0.000 1.281 116 L HN -0.216 nan 8.230 nan 0.000 0.489 117 K N 0.133 120.540 120.400 0.012 0.000 2.026 117 K HA -0.115 4.205 4.320 0.001 0.000 0.208 117 K C 1.861 178.543 176.600 0.136 0.000 1.048 117 K CA 1.604 57.938 56.287 0.078 0.000 0.929 117 K CB -0.215 32.313 32.500 0.048 0.000 0.713 117 K HN 0.427 nan 8.250 nan 0.000 0.439 118 A N 0.544 123.404 122.820 0.066 0.000 1.972 118 A HA -0.097 4.223 4.320 0.001 0.000 0.219 118 A C 2.180 179.788 177.584 0.041 0.000 1.169 118 A CA 1.572 53.638 52.037 0.048 0.000 0.635 118 A CB -0.503 18.510 19.000 0.021 0.000 0.810 118 A HN 0.189 nan 8.150 nan 0.000 0.446 119 V N -1.142 118.800 119.914 0.047 0.000 2.358 119 V HA -0.225 3.896 4.120 0.001 0.000 0.246 119 V C 2.264 178.396 176.094 0.064 0.000 1.047 119 V CA 2.010 64.331 62.300 0.034 0.000 1.035 119 V CB -1.008 30.826 31.823 0.019 0.000 0.658 119 V HN 0.682 nan 8.190 nan 0.000 0.452 120 F N 1.217 121.150 119.950 -0.028 0.000 2.102 120 F HA -0.137 4.390 4.527 0.001 0.000 0.298 120 F C 2.593 178.384 175.800 -0.016 0.000 1.105 120 F CA 1.725 59.712 58.000 -0.022 0.000 1.239 120 F CB -0.336 38.653 39.000 -0.019 0.000 0.991 120 F HN -0.107 nan 8.300 nan 0.000 0.474 121 R N 0.279 120.696 120.500 -0.139 0.000 2.080 121 R HA -0.176 4.165 4.340 0.001 0.000 0.236 121 R C 2.330 178.490 176.300 -0.233 0.000 1.137 121 R CA 2.048 57.993 56.100 -0.258 0.000 0.943 121 R CB -0.889 29.394 30.300 -0.028 0.000 0.846 121 R HN 0.371 nan 8.270 nan 0.000 0.431 122 L N 0.206 121.355 121.223 -0.124 0.000 2.046 122 L HA -0.185 4.156 4.340 0.001 0.000 0.208 122 L C 2.480 179.279 176.870 -0.118 0.000 1.077 122 L CA 1.342 56.126 54.840 -0.094 0.000 0.747 122 L CB -0.260 41.769 42.059 -0.049 0.000 0.896 122 L HN 0.129 nan 8.230 nan 0.000 0.432 123 S N -0.640 114.982 115.700 -0.131 0.000 2.359 123 S HA -0.300 4.170 4.470 0.001 0.000 0.223 123 S C 2.043 176.533 174.600 -0.183 0.000 1.039 123 S CA 1.736 59.858 58.200 -0.130 0.000 1.042 123 S CB -0.430 62.712 63.200 -0.096 0.000 0.915 123 S HN 0.356 nan 8.310 nan 0.000 0.439 124 R N 1.214 121.515 120.500 -0.331 0.000 2.091 124 R HA -0.133 4.208 4.340 0.001 0.000 0.238 124 R C 2.332 178.515 176.300 -0.196 0.000 1.136 124 R CA 1.470 57.371 56.100 -0.333 0.000 0.959 124 R CB -0.504 29.434 30.300 -0.603 0.000 0.856 124 R HN 0.397 nan 8.270 nan 0.000 0.437 125 A N 0.581 123.298 122.820 -0.172 0.000 1.930 125 A HA -0.110 4.211 4.320 0.001 0.000 0.217 125 A C 2.197 179.736 177.584 -0.074 0.000 1.175 125 A CA 1.584 53.559 52.037 -0.103 0.000 0.627 125 A CB -0.591 18.359 19.000 -0.083 0.000 0.815 125 A HN 0.378 nan 8.150 nan 0.000 0.443 126 V N -2.194 117.675 119.914 -0.075 0.000 3.217 126 V HA 0.012 4.132 4.120 0.001 0.000 0.264 126 V C 1.969 178.033 176.094 -0.050 0.000 1.135 126 V CA 1.358 63.626 62.300 -0.053 0.000 1.142 126 V CB -0.744 31.051 31.823 -0.047 0.000 0.754 126 V HN 0.429 nan 8.190 nan 0.000 0.484 127 L N -0.231 120.954 121.223 -0.062 0.000 2.201 127 L HA -0.040 4.300 4.340 0.001 0.000 0.212 127 L C 3.045 179.892 176.870 -0.038 0.000 1.105 127 L CA 1.507 56.317 54.840 -0.050 0.000 0.775 127 L CB -0.556 41.469 42.059 -0.057 0.000 0.913 127 L HN 0.278 nan 8.230 nan 0.000 0.440 128 R N 0.316 120.792 120.500 -0.039 0.000 2.082 128 R HA -0.140 4.201 4.340 0.001 0.000 0.234 128 R C -0.206 176.082 176.300 -0.020 0.000 1.136 128 R CA 1.657 57.741 56.100 -0.028 0.000 0.935 128 R CB -1.794 28.489 30.300 -0.028 0.000 0.842 128 R HN 0.353 nan 8.270 nan 0.000 0.430 129 P HA -0.139 nan 4.420 nan 0.000 0.217 129 P C 1.320 178.612 177.300 -0.014 0.000 1.150 129 P CA 1.601 64.694 63.100 -0.012 0.000 0.832 129 P CB -0.106 31.589 31.700 -0.008 0.000 0.787 130 M N -1.950 117.638 119.600 -0.019 0.000 2.132 130 M HA -0.124 4.357 4.480 0.001 0.000 0.263 130 M C 2.457 178.747 176.300 -0.017 0.000 1.065 130 M CA 1.747 57.035 55.300 -0.020 0.000 1.122 130 M CB -0.713 31.871 32.600 -0.026 0.000 1.365 130 M HN -0.136 nan 8.290 nan 0.000 0.411 131 M N 1.085 120.675 119.600 -0.017 0.000 2.080 131 M HA -0.221 4.260 4.480 0.001 0.000 0.260 131 M C 2.625 178.919 176.300 -0.010 0.000 1.068 131 M CA 2.603 57.894 55.300 -0.014 0.000 1.109 131 M CB -0.476 32.115 32.600 -0.014 0.000 1.342 131 M HN 0.235 nan 8.290 nan 0.000 0.405 132 K N -0.580 119.815 120.400 -0.009 0.000 2.148 132 K HA 0.187 4.508 4.320 0.001 0.000 0.204 132 K C 1.983 178.580 176.600 -0.005 0.000 1.050 132 K CA 1.547 57.830 56.287 -0.007 0.000 0.942 132 K CB -1.594 30.902 32.500 -0.006 0.000 0.724 132 K HN 0.599 nan 8.250 nan 0.000 0.446 133 A N 0.076 122.892 122.820 -0.006 0.000 2.167 133 A HA 0.116 4.436 4.320 0.001 0.000 0.214 133 A C 1.017 178.597 177.584 -0.006 0.000 1.151 133 A CA 0.691 52.724 52.037 -0.005 0.000 0.735 133 A CB -0.185 18.811 19.000 -0.006 0.000 0.802 133 A HN 0.570 nan 8.150 nan 0.000 0.467 134 R N -1.494 119.001 120.500 -0.007 0.000 3.333 134 R HA -0.175 4.166 4.340 0.001 0.000 0.256 134 R C 0.313 176.608 176.300 -0.008 0.000 1.010 134 R CA 0.511 56.608 56.100 -0.006 0.000 0.680 134 R CB -2.416 27.882 30.300 -0.003 0.000 1.102 134 R HN 0.985 nan 8.270 nan 0.000 0.440 135 G N -1.333 107.460 108.800 -0.012 0.000 2.596 135 G HA2 0.610 4.571 3.960 0.001 0.000 0.296 135 G HA3 0.610 4.571 3.960 0.001 0.000 0.296 135 G C -0.543 174.344 174.900 -0.021 0.000 1.513 135 G CA 0.057 45.148 45.100 -0.015 0.000 0.851 135 G HN 0.588 nan 8.290 nan 0.000 0.548 136 G N -0.065 108.719 108.800 -0.027 0.000 2.337 136 G HA2 0.575 4.535 3.960 0.001 0.000 0.298 136 G HA3 0.575 4.535 3.960 0.001 0.000 0.298 136 G C -2.029 172.847 174.900 -0.041 0.000 1.335 136 G CA -0.997 44.083 45.100 -0.034 0.000 0.875 136 G HN 0.697 nan 8.290 nan 0.000 0.579 137 R N -0.304 120.170 120.500 -0.045 0.000 2.538 137 R HA 0.527 4.868 4.340 0.001 0.000 0.292 137 R C -1.019 175.253 176.300 -0.046 0.000 1.008 137 R CA -0.658 55.411 56.100 -0.051 0.000 0.896 137 R CB 1.643 31.908 30.300 -0.060 0.000 1.187 137 R HN 0.526 nan 8.270 nan 0.000 0.440 138 I N 2.984 123.527 120.570 -0.045 0.000 2.355 138 I HA 0.355 4.526 4.170 0.001 0.000 0.288 138 I C -0.234 175.859 176.117 -0.040 0.000 0.999 138 I CA -1.032 60.244 61.300 -0.041 0.000 1.163 138 I CB 2.045 40.022 38.000 -0.038 0.000 1.316 138 I HN 0.075 nan 8.210 nan 0.000 0.454 139 V N 5.788 125.681 119.914 -0.036 0.000 2.378 139 V HA 0.318 4.438 4.120 0.001 0.000 0.288 139 V C -0.296 175.782 176.094 -0.028 0.000 1.016 139 V CA -0.741 61.539 62.300 -0.033 0.000 0.840 139 V CB 1.450 33.255 31.823 -0.029 0.000 0.994 139 V HN 0.695 nan 8.190 nan 0.000 0.431 140 N N 4.931 123.612 118.700 -0.032 0.000 2.419 140 N HA 0.521 5.261 4.740 0.001 0.000 0.277 140 N C -0.901 174.589 175.510 -0.034 0.000 1.006 140 N CA -0.750 52.281 53.050 -0.032 0.000 0.923 140 N CB 1.519 39.984 38.487 -0.037 0.000 1.140 140 N HN 0.428 nan 8.380 nan 0.000 0.488 141 I N 2.435 122.990 120.570 -0.024 0.000 2.312 141 I HA 0.140 4.311 4.170 0.001 0.000 0.291 141 I C 1.421 177.521 176.117 -0.029 0.000 1.031 141 I CA -0.163 61.127 61.300 -0.017 0.000 1.293 141 I CB -0.075 37.927 38.000 0.003 0.000 1.403 141 I HN 0.714 nan 8.210 nan 0.000 0.484 142 T N 2.099 116.625 114.554 -0.047 0.000 2.281 142 T HA 0.559 4.910 4.350 0.001 0.000 0.180 142 T C 0.375 175.046 174.700 -0.048 0.000 0.683 142 T CA -0.369 61.678 62.100 -0.088 0.000 1.735 142 T CB 1.137 69.934 68.868 -0.118 0.000 3.036 142 T HN 0.519 nan 8.240 nan 0.000 0.399 143 S N -1.636 114.031 115.700 -0.055 0.000 2.714 143 S HA 0.199 4.670 4.470 0.001 0.000 0.297 143 S C 0.359 174.940 174.600 -0.033 0.000 0.993 143 S CA -0.045 58.161 58.200 0.010 0.000 0.844 143 S CB 0.996 64.271 63.200 0.124 0.000 1.043 143 S HN 1.014 nan 8.310 nan 0.000 0.457 144 V N 4.820 124.718 119.914 -0.026 0.000 2.636 144 V HA -0.106 4.015 4.120 0.001 0.000 0.258 144 V C 1.904 177.880 176.094 -0.196 0.000 1.092 144 V CA 2.836 65.066 62.300 -0.117 0.000 1.110 144 V CB -0.506 31.219 31.823 -0.164 0.000 0.685 144 V HN 0.754 nan 8.190 nan 0.000 0.481 145 V N 0.649 120.518 119.914 -0.074 0.000 2.515 145 V HA -0.100 4.021 4.120 0.001 0.000 0.250 145 V C 2.690 178.722 176.094 -0.104 0.000 1.058 145 V CA 1.795 64.079 62.300 -0.027 0.000 1.064 145 V CB -1.318 30.619 31.823 0.189 0.000 0.675 145 V HN 0.656 nan 8.190 nan 0.000 0.461 146 G N -0.250 108.457 108.800 -0.155 0.000 2.469 146 G HA2 -0.270 3.691 3.960 0.001 0.000 0.219 146 G HA3 -0.270 3.691 3.960 0.001 0.000 0.219 146 G C 1.790 176.581 174.900 -0.182 0.000 1.150 146 G CA 1.480 46.478 45.100 -0.170 0.000 0.763 146 G HN 0.553 nan 8.290 nan 0.000 0.561 147 S N 0.045 115.564 115.700 -0.301 0.000 2.439 147 S HA 0.349 4.820 4.470 0.001 0.000 0.224 147 S C 2.330 176.582 174.600 -0.579 0.000 1.029 147 S CA 0.797 58.705 58.200 -0.487 0.000 0.946 147 S CB 0.227 62.871 63.200 -0.927 0.000 0.797 147 S HN 0.577 nan 8.310 nan 0.000 0.504 148 A N 0.576 123.068 122.820 -0.548 0.000 2.192 148 A HA 0.624 4.945 4.320 0.001 0.000 0.208 148 A C 1.084 178.600 177.584 -0.113 0.000 1.220 148 A CA 0.507 52.347 52.037 -0.329 0.000 0.900 148 A CB -0.351 18.452 19.000 -0.329 0.000 0.937 148 A HN 0.852 nan 8.150 nan 0.000 0.487 149 G N -0.740 108.004 108.800 -0.092 0.000 2.758 149 G HA2 0.074 4.035 3.960 0.001 0.000 0.686 149 G HA3 0.074 4.035 3.960 0.001 0.000 0.686 149 G C -0.771 174.143 174.900 0.024 0.000 1.389 149 G CA -0.036 45.057 45.100 -0.012 0.000 0.845 149 G HN 1.183 nan 8.290 nan 0.000 0.572 150 N N 0.086 118.822 118.700 0.060 0.000 2.666 150 N HA 0.572 5.312 4.740 0.001 0.000 0.260 150 N C -2.908 172.648 175.510 0.077 0.000 1.077 150 N CA -0.939 52.161 53.050 0.083 0.000 1.026 150 N CB 2.062 40.621 38.487 0.120 0.000 1.653 150 N HN 0.448 nan 8.380 nan 0.000 0.533 151 P HA 0.145 nan 4.420 nan 0.000 0.263 151 P C 0.771 178.102 177.300 0.052 0.000 1.175 151 P CA 1.305 64.437 63.100 0.054 0.000 0.761 151 P CB 0.508 32.235 31.700 0.045 0.000 0.794 152 G N 2.400 111.230 108.800 0.051 0.000 2.268 152 G HA2 -0.269 3.692 3.960 0.001 0.000 0.240 152 G HA3 -0.269 3.692 3.960 0.001 0.000 0.240 152 G C 0.289 175.223 174.900 0.056 0.000 1.010 152 G CA -0.136 44.990 45.100 0.044 0.000 0.618 152 G HN 0.607 nan 8.290 nan 0.000 0.516 153 Q N 0.409 120.255 119.800 0.078 0.000 2.324 153 Q HA 0.534 4.875 4.340 0.001 0.000 0.373 153 Q C 1.481 177.565 176.000 0.139 0.000 0.909 153 Q CA -0.115 55.754 55.803 0.110 0.000 1.135 153 Q CB 1.357 30.173 28.738 0.131 0.000 1.313 153 Q HN 0.305 nan 8.270 nan 0.000 0.417 154 V N 1.184 121.180 119.914 0.137 0.000 2.427 154 V HA -0.299 3.822 4.120 0.001 0.000 0.248 154 V C 2.108 178.316 176.094 0.189 0.000 1.051 154 V CA 2.322 64.721 62.300 0.164 0.000 1.048 154 V CB -0.424 31.508 31.823 0.181 0.000 0.666 154 V HN 0.639 nan 8.190 nan 0.000 0.456 155 N N 0.003 118.808 118.700 0.174 0.000 2.142 155 N HA -0.240 4.501 4.740 0.001 0.000 0.186 155 N C 1.837 177.277 175.510 -0.117 0.000 1.023 155 N CA 1.894 54.911 53.050 -0.055 0.000 0.852 155 N CB -0.904 37.532 38.487 -0.085 0.000 0.998 155 N HN 0.517 nan 8.380 nan 0.000 0.424 156 Y N 1.179 121.414 120.300 -0.108 0.000 2.200 156 Y HA 0.079 4.629 4.550 0.001 0.000 0.290 156 Y C 2.657 178.510 175.900 -0.079 0.000 1.137 156 Y CA 1.567 59.609 58.100 -0.096 0.000 1.163 156 Y CB -0.672 37.758 38.460 -0.049 0.000 0.988 156 Y HN 0.179 nan 8.280 nan 0.000 0.518 157 A N 0.376 123.211 122.820 0.026 0.000 1.883 157 A HA -0.199 4.122 4.320 0.001 0.000 0.217 157 A C 2.459 179.991 177.584 -0.086 0.000 1.186 157 A CA 2.226 54.237 52.037 -0.043 0.000 0.624 157 A CB -1.572 17.444 19.000 0.025 0.000 0.822 157 A HN 0.572 nan 8.150 nan 0.000 0.444 158 A N -0.216 122.575 122.820 -0.047 0.000 1.865 158 A HA 0.074 4.395 4.320 0.001 0.000 0.217 158 A C 2.553 180.053 177.584 -0.139 0.000 1.191 158 A CA 2.604 54.615 52.037 -0.043 0.000 0.623 158 A CB -1.158 17.860 19.000 0.029 0.000 0.826 158 A HN 1.136 nan 8.150 nan 0.000 0.444 159 A N -0.674 122.002 122.820 -0.241 0.000 1.855 159 A HA -0.106 4.214 4.320 0.001 0.000 0.215 159 A C 2.087 179.527 177.584 -0.241 0.000 1.191 159 A CA 1.799 53.683 52.037 -0.256 0.000 0.613 159 A CB -0.361 18.460 19.000 -0.298 0.000 0.829 159 A HN 0.345 nan 8.150 nan 0.000 0.442 160 K N 0.172 120.369 120.400 -0.339 0.000 2.057 160 K HA -0.015 4.306 4.320 0.001 0.000 0.207 160 K C 2.208 178.697 176.600 -0.186 0.000 1.049 160 K CA 1.364 57.465 56.287 -0.311 0.000 0.931 160 K CB -0.992 31.235 32.500 -0.454 0.000 0.714 160 K HN 0.449 nan 8.250 nan 0.000 0.440 161 A N 1.142 123.871 122.820 -0.151 0.000 1.902 161 A HA -0.079 4.242 4.320 0.001 0.000 0.217 161 A C 2.508 180.049 177.584 -0.072 0.000 1.181 161 A CA 2.071 54.053 52.037 -0.092 0.000 0.623 161 A CB -1.168 17.793 19.000 -0.064 0.000 0.818 161 A HN 0.371 nan 8.150 nan 0.000 0.443 162 G N -0.322 108.431 108.800 -0.080 0.000 2.476 162 G HA2 -0.193 3.767 3.960 0.001 0.000 0.218 162 G HA3 -0.193 3.767 3.960 0.001 0.000 0.218 162 G C 1.518 176.383 174.900 -0.057 0.000 1.164 162 G CA 1.404 46.466 45.100 -0.063 0.000 0.768 162 G HN 0.348 nan 8.290 nan 0.000 0.560 163 V N 1.546 121.414 119.914 -0.076 0.000 2.332 163 V HA -0.162 3.959 4.120 0.001 0.000 0.248 163 V C 3.320 179.386 176.094 -0.046 0.000 1.055 163 V CA 2.105 64.370 62.300 -0.058 0.000 1.038 163 V CB -0.953 30.822 31.823 -0.080 0.000 0.651 163 V HN 0.503 nan 8.190 nan 0.000 0.450 164 A N 0.549 123.335 122.820 -0.057 0.000 1.877 164 A HA -0.069 4.251 4.320 0.001 0.000 0.216 164 A C 2.452 180.020 177.584 -0.026 0.000 1.186 164 A CA 1.909 53.921 52.037 -0.043 0.000 0.620 164 A CB -1.303 17.671 19.000 -0.043 0.000 0.822 164 A HN 0.520 nan 8.150 nan 0.000 0.443 165 G N -0.527 108.258 108.800 -0.025 0.000 2.446 165 G HA2 -0.324 3.636 3.960 0.001 0.000 0.217 165 G HA3 -0.324 3.636 3.960 0.001 0.000 0.217 165 G C 1.681 176.575 174.900 -0.009 0.000 1.168 165 G CA 1.364 46.455 45.100 -0.015 0.000 0.771 165 G HN 0.502 nan 8.290 nan 0.000 0.551 166 M N 0.522 120.117 119.600 -0.008 0.000 2.117 166 M HA -0.102 4.379 4.480 0.001 0.000 0.262 166 M C 2.573 178.881 176.300 0.013 0.000 1.065 166 M CA 2.057 57.364 55.300 0.012 0.000 1.114 166 M CB -0.446 32.172 32.600 0.030 0.000 1.361 166 M HN 0.230 nan 8.290 nan 0.000 0.408 167 T N 0.795 115.348 114.554 -0.002 0.000 2.684 167 T HA -0.160 4.191 4.350 0.001 0.000 0.267 167 T C 1.743 176.437 174.700 -0.011 0.000 1.036 167 T CA 1.708 63.802 62.100 -0.010 0.000 1.148 167 T CB -0.329 68.525 68.868 -0.024 0.000 0.863 167 T HN 0.498 nan 8.240 nan 0.000 0.436 168 R N 0.932 121.425 120.500 -0.012 0.000 2.073 168 R HA 0.027 4.368 4.340 0.001 0.000 0.234 168 R C 2.849 179.144 176.300 -0.008 0.000 1.134 168 R CA 1.329 57.422 56.100 -0.012 0.000 0.952 168 R CB -0.508 29.787 30.300 -0.008 0.000 0.850 168 R HN 0.368 nan 8.270 nan 0.000 0.433 169 A N 1.165 123.984 122.820 -0.001 0.000 1.902 169 A HA -0.145 4.175 4.320 0.001 0.000 0.217 169 A C 2.083 179.672 177.584 0.009 0.000 1.181 169 A CA 1.011 53.051 52.037 0.005 0.000 0.623 169 A CB -0.431 18.574 19.000 0.009 0.000 0.818 169 A HN 0.192 nan 8.150 nan 0.000 0.443 170 L N -0.280 120.952 121.223 0.015 0.000 2.056 170 L HA -0.036 4.305 4.340 0.001 0.000 0.207 170 L C 2.756 179.624 176.870 -0.003 0.000 1.078 170 L CA 1.949 56.798 54.840 0.015 0.000 0.749 170 L CB -0.854 41.218 42.059 0.022 0.000 0.901 170 L HN 0.369 nan 8.230 nan 0.000 0.433 171 A N -0.367 122.445 122.820 -0.013 0.000 1.892 171 A HA -0.269 4.051 4.320 0.001 0.000 0.218 171 A C 2.420 179.988 177.584 -0.027 0.000 1.188 171 A CA 2.072 54.093 52.037 -0.027 0.000 0.631 171 A CB -0.584 18.393 19.000 -0.037 0.000 0.822 171 A HN 0.484 nan 8.150 nan 0.000 0.447 172 R N -0.892 119.596 120.500 -0.020 0.000 2.091 172 R HA -0.162 4.178 4.340 0.001 0.000 0.238 172 R C 2.324 178.618 176.300 -0.010 0.000 1.136 172 R CA 1.585 57.675 56.100 -0.017 0.000 0.959 172 R CB -0.327 29.967 30.300 -0.011 0.000 0.856 172 R HN 0.781 nan 8.270 nan 0.000 0.437 173 E N 0.941 121.139 120.200 -0.003 0.000 2.077 173 E HA -0.160 4.190 4.350 0.001 0.000 0.193 173 E C 1.576 178.174 176.600 -0.002 0.000 0.989 173 E CA 1.368 57.769 56.400 0.002 0.000 0.800 173 E CB 0.123 29.830 29.700 0.012 0.000 0.746 173 E HN 0.482 nan 8.360 nan 0.000 0.452 174 I N -3.952 116.614 120.570 -0.008 0.000 4.009 174 I HA 0.420 4.590 4.170 0.001 0.000 0.331 174 I C 1.569 177.677 176.117 -0.015 0.000 1.462 174 I CA 0.160 61.453 61.300 -0.011 0.000 1.117 174 I CB 0.537 38.529 38.000 -0.013 0.000 1.091 174 I HN -0.005 nan 8.210 nan 0.000 0.410 175 G N 1.979 110.767 108.800 -0.019 0.000 2.422 175 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 175 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 175 G C 1.672 176.563 174.900 -0.014 0.000 1.140 175 G CA 1.119 46.204 45.100 -0.025 0.000 0.775 175 G HN 0.584 nan 8.290 nan 0.000 0.545 176 S N -0.006 115.689 115.700 -0.007 0.000 2.474 176 S HA 0.061 4.532 4.470 0.001 0.000 0.235 176 S C 2.161 176.762 174.600 0.001 0.000 0.997 176 S CA 1.365 59.565 58.200 0.000 0.000 0.949 176 S CB -0.226 62.975 63.200 0.002 0.000 0.766 176 S HN 0.555 nan 8.310 nan 0.000 0.517 177 R N 0.905 121.403 120.500 -0.004 0.000 2.334 177 R HA 0.587 4.928 4.340 0.001 0.000 0.220 177 R C 1.695 177.992 176.300 -0.005 0.000 0.917 177 R CA 0.778 56.875 56.100 -0.004 0.000 1.073 177 R CB -1.701 28.595 30.300 -0.007 0.000 1.056 177 R HN 1.312 nan 8.270 nan 0.000 0.506 178 G N 0.063 108.861 108.800 -0.004 0.000 2.148 178 G HA2 -0.212 3.749 3.960 0.001 0.000 0.254 178 G HA3 -0.212 3.749 3.960 0.001 0.000 0.254 178 G C 0.192 175.084 174.900 -0.014 0.000 0.981 178 G CA 0.359 45.457 45.100 -0.003 0.000 0.670 178 G HN 0.551 nan 8.290 nan 0.000 0.528 179 I N 2.053 122.611 120.570 -0.020 0.000 2.395 179 I HA 0.458 4.628 4.170 0.001 0.000 0.289 179 I C 1.134 177.229 176.117 -0.036 0.000 1.023 179 I CA 0.146 61.429 61.300 -0.028 0.000 1.350 179 I CB 1.467 39.450 38.000 -0.028 0.000 1.409 179 I HN 0.257 nan 8.210 nan 0.000 0.507 180 T N 3.626 118.153 114.554 -0.044 0.000 2.907 180 T HA 0.735 5.086 4.350 0.001 0.000 0.284 180 T C -0.477 174.193 174.700 -0.051 0.000 1.004 180 T CA -0.687 61.380 62.100 -0.055 0.000 1.063 180 T CB 1.483 70.311 68.868 -0.066 0.000 0.992 180 T HN 0.258 nan 8.240 nan 0.000 0.483 181 V N 3.763 123.647 119.914 -0.049 0.000 2.525 181 V HA 0.601 4.722 4.120 0.001 0.000 0.299 181 V C -0.705 175.363 176.094 -0.044 0.000 1.034 181 V CA -0.921 61.353 62.300 -0.042 0.000 0.863 181 V CB 1.524 33.328 31.823 -0.032 0.000 0.999 181 V HN 0.990 nan 8.190 nan 0.000 0.423 182 N N 1.656 120.330 118.700 -0.044 0.000 2.416 182 N HA 0.615 5.356 4.740 0.001 0.000 0.276 182 N C -1.348 174.134 175.510 -0.046 0.000 1.261 182 N CA -0.330 52.693 53.050 -0.045 0.000 0.790 182 N CB 2.364 40.824 38.487 -0.045 0.000 1.554 182 N HN 0.611 nan 8.380 nan 0.000 0.481 183 C N 0.366 119.632 119.300 -0.057 0.000 2.401 183 C HA 0.730 5.191 4.460 0.001 0.000 0.356 183 C C 0.157 175.103 174.990 -0.074 0.000 1.192 183 C CA -0.593 58.385 59.018 -0.067 0.000 2.028 183 C CB 1.446 29.133 27.740 -0.087 0.000 2.344 183 C HN 0.374 nan 8.230 nan 0.000 0.525 184 V N 1.818 121.695 119.914 -0.061 0.000 2.483 184 V HA 0.640 4.761 4.120 0.001 0.000 0.297 184 V C 0.080 176.141 176.094 -0.055 0.000 1.027 184 V CA -0.216 62.053 62.300 -0.052 0.000 0.855 184 V CB 1.469 33.290 31.823 -0.004 0.000 0.995 184 V HN 1.047 nan 8.190 nan 0.000 0.424 185 A N 7.530 130.300 122.820 -0.082 0.000 2.444 185 A HA 0.779 5.100 4.320 0.001 0.000 0.332 185 A C -2.628 174.982 177.584 0.043 0.000 1.430 185 A CA -1.608 50.410 52.037 -0.032 0.000 0.975 185 A CB 0.203 19.176 19.000 -0.045 0.000 1.147 185 A HN 0.582 nan 8.150 nan 0.000 0.524 186 P HA 0.185 nan 4.420 nan 0.000 0.269 186 P C 0.947 178.268 177.300 0.035 0.000 1.209 186 P CA 0.418 63.551 63.100 0.055 0.000 0.776 186 P CB 1.082 32.821 31.700 0.064 0.000 0.876 187 G N 1.554 110.363 108.800 0.014 0.000 3.086 187 G HA2 0.231 4.192 3.960 0.001 0.000 0.159 187 G HA3 0.231 4.192 3.960 0.001 0.000 0.159 187 G C -0.823 174.054 174.900 -0.040 0.000 1.654 187 G CA -0.222 44.813 45.100 -0.108 0.000 1.078 187 G HN 0.315 nan 8.290 nan 0.000 0.558 188 F N 1.056 121.038 119.950 0.053 0.000 2.413 188 F HA 0.444 4.971 4.527 0.001 0.000 0.359 188 F C 0.202 176.021 175.800 0.032 0.000 1.122 188 F CA -1.245 56.776 58.000 0.036 0.000 1.160 188 F CB 0.875 39.892 39.000 0.029 0.000 1.146 188 F HN -0.139 nan 8.300 nan 0.000 0.514 189 I N 2.999 123.700 120.570 0.218 0.000 2.441 189 I HA 0.141 4.312 4.170 0.001 0.000 0.295 189 I C 0.153 176.320 176.117 0.084 0.000 0.994 189 I CA -0.857 60.517 61.300 0.124 0.000 1.144 189 I CB 1.472 39.527 38.000 0.092 0.000 1.314 189 I HN 0.358 nan 8.210 nan 0.000 0.445 190 D N 5.303 125.740 120.400 0.061 0.000 2.349 190 D HA 0.159 4.799 4.640 0.001 0.000 0.266 190 D C 0.232 176.545 176.300 0.022 0.000 1.293 190 D CA 0.457 54.478 54.000 0.034 0.000 0.926 190 D CB 0.622 41.439 40.800 0.029 0.000 1.090 190 D HN 0.745 nan 8.370 nan 0.000 0.502 191 T N -0.995 113.566 114.554 0.012 0.000 2.645 191 T HA 0.450 4.801 4.350 0.001 0.000 0.273 191 T C 1.266 175.961 174.700 -0.009 0.000 0.960 191 T CA 0.067 62.168 62.100 0.002 0.000 1.051 191 T CB 0.439 69.309 68.868 0.004 0.000 1.366 191 T HN 0.098 nan 8.240 nan 0.000 0.536 192 D N -0.209 120.183 120.400 -0.013 0.000 2.104 192 D HA -0.021 4.620 4.640 0.001 0.000 0.194 192 D C 2.737 179.023 176.300 -0.023 0.000 0.994 192 D CA 3.617 57.606 54.000 -0.018 0.000 0.830 192 D CB -1.144 39.645 40.800 -0.018 0.000 0.959 192 D HN 0.954 nan 8.370 nan 0.000 0.452 193 M N 1.144 120.729 119.600 -0.026 0.000 2.082 193 M HA -0.067 4.414 4.480 0.001 0.000 0.258 193 M C 2.816 179.089 176.300 -0.045 0.000 1.069 193 M CA 3.623 58.902 55.300 -0.036 0.000 1.102 193 M CB -2.066 30.511 32.600 -0.040 0.000 1.336 193 M HN 0.752 nan 8.290 nan 0.000 0.404 194 T N -2.897 111.633 114.554 -0.040 0.000 2.978 194 T HA 0.156 4.507 4.350 0.001 0.000 0.262 194 T C 2.124 176.797 174.700 -0.044 0.000 1.063 194 T CA 2.454 64.521 62.100 -0.054 0.000 1.140 194 T CB -0.856 67.984 68.868 -0.048 0.000 0.886 194 T HN 0.814 nan 8.240 nan 0.000 0.470 195 K N 1.563 121.945 120.400 -0.029 0.000 2.103 195 K HA 0.138 4.459 4.320 0.001 0.000 0.207 195 K C 2.649 179.233 176.600 -0.028 0.000 1.048 195 K CA 1.735 58.008 56.287 -0.024 0.000 0.930 195 K CB -1.887 30.603 32.500 -0.017 0.000 0.716 195 K HN 0.615 nan 8.250 nan 0.000 0.444 196 G N 0.645 109.427 108.800 -0.031 0.000 2.442 196 G HA2 -0.003 3.957 3.960 0.001 0.000 0.219 196 G HA3 -0.003 3.957 3.960 0.001 0.000 0.219 196 G C 0.911 175.790 174.900 -0.035 0.000 1.141 196 G CA 0.645 45.726 45.100 -0.032 0.000 0.763 196 G HN 0.491 nan 8.290 nan 0.000 0.554 197 L N 1.836 123.032 121.223 -0.045 0.000 2.473 197 L HA 0.205 4.546 4.340 0.001 0.000 0.268 197 L C -1.629 175.216 176.870 -0.040 0.000 1.215 197 L CA -1.602 53.209 54.840 -0.049 0.000 0.823 197 L CB 0.402 42.419 42.059 -0.070 0.000 1.099 197 L HN 0.084 nan 8.230 nan 0.000 0.483 198 P HA 0.088 nan 4.420 nan 0.000 0.275 198 P C 0.199 177.480 177.300 -0.032 0.000 1.227 198 P CA -0.128 62.954 63.100 -0.030 0.000 0.781 198 P CB 0.867 32.551 31.700 -0.026 0.000 0.906 199 Q N 2.420 122.205 119.800 -0.025 0.000 2.182 199 Q HA -0.313 4.028 4.340 0.001 0.000 0.213 199 Q C 2.246 178.230 176.000 -0.026 0.000 1.000 199 Q CA 3.331 59.120 55.803 -0.023 0.000 0.889 199 Q CB -2.156 26.572 28.738 -0.016 0.000 0.932 199 Q HN 0.714 nan 8.270 nan 0.000 0.415 200 E N -0.449 119.737 120.200 -0.024 0.000 2.077 200 E HA -0.140 4.211 4.350 0.001 0.000 0.193 200 E C 2.303 178.882 176.600 -0.034 0.000 0.989 200 E CA 2.831 59.217 56.400 -0.023 0.000 0.800 200 E CB -1.388 28.301 29.700 -0.019 0.000 0.746 200 E HN 1.065 nan 8.360 nan 0.000 0.452 201 Q N 0.182 119.956 119.800 -0.044 0.000 2.050 201 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 201 Q C 2.257 178.205 176.000 -0.087 0.000 0.980 201 Q CA 1.920 57.684 55.803 -0.064 0.000 0.840 201 Q CB -0.634 28.062 28.738 -0.069 0.000 0.898 201 Q HN 0.830 nan 8.270 nan 0.000 0.424 202 Q N -0.424 119.331 119.800 -0.075 0.000 2.123 202 Q HA -0.072 4.268 4.340 0.001 0.000 0.199 202 Q C 2.377 178.342 176.000 -0.058 0.000 0.966 202 Q CA 1.671 57.425 55.803 -0.082 0.000 0.845 202 Q CB 0.003 28.707 28.738 -0.056 0.000 0.907 202 Q HN 0.674 nan 8.270 nan 0.000 0.439 203 T N 0.984 115.517 114.554 -0.036 0.000 2.788 203 T HA -0.143 4.208 4.350 0.001 0.000 0.268 203 T C 1.898 176.590 174.700 -0.013 0.000 1.044 203 T CA 1.164 63.255 62.100 -0.017 0.000 1.139 203 T CB -0.218 68.644 68.868 -0.011 0.000 0.867 203 T HN 0.386 nan 8.240 nan 0.000 0.454 204 A N 1.060 123.862 122.820 -0.029 0.000 1.969 204 A HA 0.050 4.370 4.320 0.001 0.000 0.218 204 A C 2.241 179.810 177.584 -0.024 0.000 1.169 204 A CA 1.003 53.027 52.037 -0.022 0.000 0.635 204 A CB -0.687 18.292 19.000 -0.034 0.000 0.810 204 A HN 0.477 nan 8.150 nan 0.000 0.445 205 L N -0.679 120.489 121.223 -0.092 0.000 1.988 205 L HA -0.196 4.144 4.340 0.001 0.000 0.207 205 L C 2.515 179.440 176.870 0.092 0.000 1.071 205 L CA 1.816 56.581 54.840 -0.125 0.000 0.744 205 L CB -0.572 41.253 42.059 -0.391 0.000 0.893 205 L HN 0.293 nan 8.230 nan 0.000 0.433 206 K N -0.425 120.008 120.400 0.055 0.000 2.160 206 K HA -0.156 4.165 4.320 0.001 0.000 0.206 206 K C 1.950 178.601 176.600 0.085 0.000 1.047 206 K CA 1.758 58.095 56.287 0.085 0.000 0.930 206 K CB -0.340 32.188 32.500 0.046 0.000 0.720 206 K HN 0.331 nan 8.250 nan 0.000 0.450 207 T N 1.564 116.160 114.554 0.069 0.000 2.962 207 T HA -0.109 4.241 4.350 0.001 0.000 0.270 207 T C 1.265 176.012 174.700 0.077 0.000 1.088 207 T CA 1.027 63.163 62.100 0.060 0.000 1.127 207 T CB -0.032 68.862 68.868 0.044 0.000 0.883 207 T HN 0.350 nan 8.240 nan 0.000 0.493 208 Q N 0.218 120.091 119.800 0.121 0.000 2.365 208 Q HA 0.292 4.633 4.340 0.001 0.000 0.203 208 Q C -0.125 175.936 176.000 0.103 0.000 0.929 208 Q CA 0.298 56.177 55.803 0.127 0.000 0.948 208 Q CB 0.101 28.959 28.738 0.200 0.000 1.043 208 Q HN 0.494 nan 8.270 nan 0.000 0.505 209 I N 0.904 121.532 120.570 0.098 0.000 2.420 209 I HA 0.196 4.366 4.170 0.001 0.000 0.282 209 I C -1.988 174.158 176.117 0.049 0.000 1.019 209 I CA -2.385 58.961 61.300 0.076 0.000 1.130 209 I CB 1.928 39.994 38.000 0.109 0.000 1.262 209 I HN -0.183 nan 8.210 nan 0.000 0.454 210 P HA -0.139 nan 4.420 nan 0.000 0.217 210 P C 1.594 178.905 177.300 0.020 0.000 1.148 210 P CA 1.331 64.442 63.100 0.018 0.000 0.828 210 P CB 0.275 31.977 31.700 0.003 0.000 0.783 211 L N -2.527 118.710 121.223 0.024 0.000 2.465 211 L HA 0.073 4.414 4.340 0.001 0.000 0.224 211 L C 1.473 178.361 176.870 0.029 0.000 1.145 211 L CA 0.860 55.715 54.840 0.024 0.000 0.834 211 L CB -1.163 40.911 42.059 0.025 0.000 0.944 211 L HN 0.149 nan 8.230 nan 0.000 0.451 212 G N 1.510 110.333 108.800 0.038 0.000 2.176 212 G HA2 -0.294 3.667 3.960 0.001 0.000 0.252 212 G HA3 -0.294 3.667 3.960 0.001 0.000 0.252 212 G C 0.219 175.144 174.900 0.042 0.000 1.024 212 G CA 0.592 45.715 45.100 0.039 0.000 0.755 212 G HN 0.578 nan 8.290 nan 0.000 0.507 213 R N -1.393 119.139 120.500 0.053 0.000 2.710 213 R HA 0.740 5.081 4.340 0.001 0.000 0.270 213 R C -0.429 175.917 176.300 0.076 0.000 1.021 213 R CA -1.341 54.791 56.100 0.053 0.000 0.889 213 R CB 1.047 31.372 30.300 0.040 0.000 1.243 213 R HN 0.115 nan 8.270 nan 0.000 0.464 214 L N 1.491 122.759 121.223 0.076 0.000 2.417 214 L HA 0.396 4.737 4.340 0.001 0.000 0.268 214 L C 1.072 177.991 176.870 0.081 0.000 1.158 214 L CA -0.243 54.657 54.840 0.099 0.000 0.819 214 L CB 0.954 43.060 42.059 0.079 0.000 1.112 214 L HN 0.931 nan 8.230 nan 0.000 0.458 215 G N 1.045 109.901 108.800 0.092 0.000 2.580 215 G HA2 0.397 4.358 3.960 0.001 0.000 0.278 215 G HA3 0.397 4.358 3.960 0.001 0.000 0.278 215 G C -0.226 174.712 174.900 0.064 0.000 1.212 215 G CA -0.288 44.856 45.100 0.074 0.000 0.939 215 G HN 0.674 nan 8.290 nan 0.000 0.513 216 S N -0.375 115.360 115.700 0.058 0.000 2.664 216 S HA 0.550 5.021 4.470 0.001 0.000 0.304 216 S C -1.871 172.754 174.600 0.042 0.000 1.099 216 S CA -1.224 57.005 58.200 0.047 0.000 1.003 216 S CB 2.493 65.721 63.200 0.046 0.000 1.092 216 S HN 0.184 nan 8.310 nan 0.000 0.525 217 P HA -0.112 nan 4.420 nan 0.000 0.216 217 P C 0.818 178.114 177.300 -0.006 0.000 1.150 217 P CA 1.356 64.460 63.100 0.008 0.000 0.843 217 P CB -0.001 31.695 31.700 -0.007 0.000 0.787 218 E N -0.779 119.423 120.200 0.003 0.000 2.150 218 E HA -0.150 4.201 4.350 0.001 0.000 0.193 218 E C 1.727 178.364 176.600 0.062 0.000 0.985 218 E CA 0.965 57.355 56.400 -0.016 0.000 0.814 218 E CB -0.887 28.841 29.700 0.047 0.000 0.752 218 E HN 0.310 nan 8.360 nan 0.000 0.466 219 D N 0.246 120.706 120.400 0.100 0.000 2.123 219 D HA -0.148 4.492 4.640 0.001 0.000 0.196 219 D C 1.805 178.165 176.300 0.100 0.000 0.992 219 D CA 0.877 54.952 54.000 0.125 0.000 0.833 219 D CB -0.036 40.818 40.800 0.089 0.000 0.954 219 D HN 0.140 nan 8.370 nan 0.000 0.455 220 I N 1.580 122.184 120.570 0.057 0.000 2.163 220 I HA -0.187 3.984 4.170 0.001 0.000 0.240 220 I C 2.688 178.818 176.117 0.022 0.000 1.081 220 I CA 0.630 61.956 61.300 0.043 0.000 1.353 220 I CB -1.611 36.407 38.000 0.030 0.000 1.054 220 I HN -0.125 nan 8.210 nan 0.000 0.407 221 A N 0.539 123.338 122.820 -0.036 0.000 1.940 221 A HA -0.275 4.045 4.320 0.001 0.000 0.221 221 A C 2.226 179.743 177.584 -0.112 0.000 1.190 221 A CA 2.054 54.024 52.037 -0.110 0.000 0.647 221 A CB -1.111 17.758 19.000 -0.218 0.000 0.821 221 A HN 0.505 nan 8.150 nan 0.000 0.457 222 H N -0.962 118.139 119.070 0.052 0.000 2.428 222 H HA 0.104 4.661 4.556 0.001 0.000 0.296 222 H C 2.582 177.974 175.328 0.106 0.000 1.062 222 H CA 1.172 57.260 56.048 0.067 0.000 1.350 222 H CB -0.513 29.275 29.762 0.045 0.000 1.403 222 H HN 0.556 nan 8.280 nan 0.000 0.533 223 A N 0.738 123.678 122.820 0.199 0.000 1.877 223 A HA -0.127 4.194 4.320 0.001 0.000 0.216 223 A C 2.802 180.497 177.584 0.184 0.000 1.186 223 A CA 1.794 53.942 52.037 0.185 0.000 0.620 223 A CB -0.886 18.186 19.000 0.120 0.000 0.822 223 A HN 0.204 nan 8.150 nan 0.000 0.443 224 V N -0.193 119.783 119.914 0.104 0.000 2.358 224 V HA -0.209 3.911 4.120 0.001 0.000 0.246 224 V C 3.046 179.172 176.094 0.054 0.000 1.047 224 V CA 1.847 64.182 62.300 0.058 0.000 1.035 224 V CB -1.231 30.605 31.823 0.022 0.000 0.658 224 V HN 0.620 nan 8.190 nan 0.000 0.452 225 A N -0.273 122.595 122.820 0.081 0.000 1.933 225 A HA -0.245 4.075 4.320 0.001 0.000 0.218 225 A C 2.106 179.759 177.584 0.114 0.000 1.175 225 A CA 2.040 54.126 52.037 0.082 0.000 0.628 225 A CB -0.693 18.369 19.000 0.104 0.000 0.814 225 A HN 0.545 nan 8.150 nan 0.000 0.444 226 F N 0.671 120.652 119.950 0.050 0.000 2.102 226 F HA -0.112 4.416 4.527 0.001 0.000 0.298 226 F C 1.811 177.627 175.800 0.027 0.000 1.105 226 F CA 1.728 59.753 58.000 0.042 0.000 1.239 226 F CB -0.408 38.620 39.000 0.046 0.000 0.991 226 F HN 0.130 nan 8.300 nan 0.000 0.474 227 L N 0.009 121.069 121.223 -0.272 0.000 2.201 227 L HA -0.101 4.239 4.340 0.001 0.000 0.212 227 L C 2.674 179.391 176.870 -0.256 0.000 1.105 227 L CA 0.949 55.570 54.840 -0.364 0.000 0.775 227 L CB -1.102 40.881 42.059 -0.127 0.000 0.913 227 L HN 0.259 nan 8.230 nan 0.000 0.440 228 A N -0.213 122.518 122.820 -0.148 0.000 2.119 228 A HA -0.050 4.271 4.320 0.001 0.000 0.217 228 A C 1.498 179.013 177.584 -0.114 0.000 1.153 228 A CA 0.791 52.766 52.037 -0.104 0.000 0.692 228 A CB -0.465 18.502 19.000 -0.055 0.000 0.799 228 A HN 0.463 nan 8.150 nan 0.000 0.458 229 S N -0.704 114.905 115.700 -0.151 0.000 2.592 229 S HA 0.332 4.803 4.470 0.001 0.000 0.271 229 S C -1.721 172.813 174.600 -0.111 0.000 1.326 229 S CA -0.877 57.262 58.200 -0.101 0.000 1.024 229 S CB 0.739 63.901 63.200 -0.065 0.000 0.921 229 S HN 0.054 nan 8.310 nan 0.000 0.527 230 P HA -0.098 nan 4.420 nan 0.000 0.218 230 P C 0.987 178.260 177.300 -0.045 0.000 1.146 230 P CA 1.129 64.202 63.100 -0.045 0.000 0.813 230 P CB -0.030 31.657 31.700 -0.021 0.000 0.778 231 Q N -1.172 118.601 119.800 -0.044 0.000 2.488 231 Q HA 0.087 4.427 4.340 0.001 0.000 0.211 231 Q C 1.506 177.475 176.000 -0.051 0.000 0.967 231 Q CA 0.985 56.785 55.803 -0.005 0.000 0.926 231 Q CB -0.637 28.143 28.738 0.070 0.000 0.992 231 Q HN 0.169 nan 8.270 nan 0.000 0.506 232 A N -0.426 122.264 122.820 -0.216 0.000 2.610 232 A HA 0.444 4.765 4.320 0.001 0.000 0.286 232 A C 1.565 179.069 177.584 -0.133 0.000 1.306 232 A CA 0.195 52.043 52.037 -0.315 0.000 0.942 232 A CB -0.195 18.331 19.000 -0.791 0.000 1.112 232 A HN 0.323 nan 8.150 nan 0.000 0.527 233 G N -1.622 107.154 108.800 -0.040 0.000 2.598 233 G HA2 -0.143 3.818 3.960 0.001 0.000 0.215 233 G HA3 -0.143 3.818 3.960 0.001 0.000 0.215 233 G C 0.946 175.905 174.900 0.097 0.000 1.131 233 G CA 0.752 45.858 45.100 0.009 0.000 0.785 233 G HN 0.537 nan 8.290 nan 0.000 0.539 234 Y N 0.636 120.915 120.300 -0.034 0.000 2.461 234 Y HA 0.450 5.001 4.550 0.001 0.000 0.277 234 Y C 0.602 176.496 175.900 -0.011 0.000 1.182 234 Y CA -1.350 56.742 58.100 -0.014 0.000 1.276 234 Y CB 0.106 38.568 38.460 0.002 0.000 1.087 234 Y HN -0.029 nan 8.280 nan 0.000 0.519 235 I N 0.572 121.136 120.570 -0.009 0.000 2.312 235 I HA 0.259 4.429 4.170 0.001 0.000 0.290 235 I C 0.087 176.151 176.117 -0.088 0.000 1.008 235 I CA -0.118 61.153 61.300 -0.048 0.000 1.226 235 I CB 1.278 39.273 38.000 -0.007 0.000 1.371 235 I HN -0.128 nan 8.210 nan 0.000 0.468 236 T N 3.675 118.162 114.554 -0.113 0.000 2.923 236 T HA 0.547 4.898 4.350 0.001 0.000 0.311 236 T C 0.400 175.055 174.700 -0.075 0.000 1.183 236 T CA 0.233 62.277 62.100 -0.094 0.000 1.020 236 T CB 1.480 70.284 68.868 -0.106 0.000 1.165 236 T HN 0.929 nan 8.240 nan 0.000 0.482 237 G N 2.259 111.026 108.800 -0.056 0.000 2.160 237 G HA2 -0.191 3.769 3.960 0.001 0.000 0.251 237 G HA3 -0.191 3.769 3.960 0.001 0.000 0.251 237 G C 0.254 175.135 174.900 -0.033 0.000 1.008 237 G CA 0.707 45.782 45.100 -0.042 0.000 0.724 237 G HN 0.971 nan 8.290 nan 0.000 0.514 238 T N -0.645 113.889 114.554 -0.034 0.000 2.938 238 T HA 0.719 5.070 4.350 0.001 0.000 0.285 238 T C 0.047 174.718 174.700 -0.048 0.000 1.028 238 T CA 0.505 62.590 62.100 -0.025 0.000 1.005 238 T CB 1.432 70.295 68.868 -0.008 0.000 1.157 238 T HN 0.218 nan 8.240 nan 0.000 0.550 239 T N 3.171 117.681 114.554 -0.073 0.000 2.786 239 T HA 0.477 4.828 4.350 0.001 0.000 0.283 239 T C -0.952 173.613 174.700 -0.226 0.000 0.992 239 T CA -0.490 61.497 62.100 -0.190 0.000 0.954 239 T CB 0.939 69.627 68.868 -0.300 0.000 0.934 239 T HN 0.382 nan 8.240 nan 0.000 0.440 240 L N 5.625 126.747 121.223 -0.169 0.000 2.270 240 L HA 0.320 4.661 4.340 0.001 0.000 0.286 240 L C -0.172 176.618 176.870 -0.133 0.000 1.059 240 L CA -0.356 54.440 54.840 -0.073 0.000 0.839 240 L CB -0.370 41.708 42.059 0.031 0.000 1.221 240 L HN 0.615 nan 8.230 nan 0.000 0.431 241 H N 4.694 123.805 119.070 0.068 0.000 2.767 241 H HA 0.280 4.836 4.556 0.001 0.000 0.316 241 H C -0.584 174.776 175.328 0.054 0.000 1.059 241 H CA -0.143 55.948 56.048 0.071 0.000 1.461 241 H CB 1.293 31.122 29.762 0.111 0.000 1.475 241 H HN 0.379 nan 8.280 nan 0.000 0.531 242 V N 4.866 124.873 119.914 0.155 0.000 2.313 242 V HA 0.036 4.157 4.120 0.001 0.000 0.262 242 V C 0.238 176.384 176.094 0.087 0.000 1.011 242 V CA -0.631 61.730 62.300 0.102 0.000 0.858 242 V CB 0.212 32.081 31.823 0.077 0.000 1.104 242 V HN 0.795 nan 8.190 nan 0.000 0.456 243 N N 1.088 119.837 118.700 0.081 0.000 2.142 243 N HA 0.216 4.957 4.740 0.001 0.000 0.233 243 N C 1.085 176.608 175.510 0.022 0.000 1.335 243 N CA 0.308 53.380 53.050 0.036 0.000 0.837 243 N CB 0.870 39.373 38.487 0.026 0.000 1.238 243 N HN 0.600 nan 8.380 nan 0.000 0.501 244 G N -0.265 108.556 108.800 0.035 0.000 2.168 244 G HA2 -0.007 3.954 3.960 0.001 0.000 0.257 244 G HA3 -0.007 3.954 3.960 0.001 0.000 0.257 244 G C 0.958 175.867 174.900 0.015 0.000 0.997 244 G CA 0.662 45.780 45.100 0.029 0.000 0.708 244 G HN 1.530 nan 8.290 nan 0.000 0.520 245 G N -1.064 107.738 108.800 0.003 0.000 2.157 245 G HA2 -0.211 3.750 3.960 0.001 0.000 0.239 245 G HA3 -0.211 3.750 3.960 0.001 0.000 0.239 245 G C 1.114 175.998 174.900 -0.026 0.000 0.982 245 G CA 1.457 46.544 45.100 -0.022 0.000 0.650 245 G HN 1.772 nan 8.290 nan 0.000 0.527 246 M N -1.012 118.582 119.600 -0.010 0.000 2.229 246 M HA 0.450 4.931 4.480 0.001 0.000 0.264 246 M C 0.707 177.034 176.300 0.046 0.000 1.063 246 M CA 1.161 56.457 55.300 -0.005 0.000 1.114 246 M CB 0.158 32.712 32.600 -0.076 0.000 1.387 246 M HN 0.500 nan 8.290 nan 0.000 0.420 247 F N 1.559 121.420 119.950 -0.149 0.000 2.561 247 F HA 0.622 5.150 4.527 0.001 0.000 0.313 247 F C -1.529 174.125 175.800 -0.243 0.000 1.126 247 F CA -1.133 56.753 58.000 -0.189 0.000 0.918 247 F CB 1.625 40.488 39.000 -0.228 0.000 1.199 247 F HN -0.052 nan 8.300 nan 0.000 0.444 248 M N 5.399 124.412 119.600 -0.978 0.000 2.464 248 M HA 0.658 5.139 4.480 0.001 0.000 0.308 248 M C -0.835 174.973 176.300 -0.821 0.000 1.127 248 M CA -0.548 54.345 55.300 -0.678 0.000 0.913 248 M CB 2.453 34.836 32.600 -0.361 0.000 1.689 248 M HN 0.717 nan 8.290 nan 0.000 0.445 249 S N 0.000 115.428 115.700 -0.454 0.000 2.498 249 S HA 0.000 4.471 4.470 0.001 0.000 0.327 249 S CA 0.000 58.038 58.200 -0.269 0.000 1.107 249 S CB 0.000 63.111 63.200 -0.148 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517