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_C 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 DMTKXXXXEQ 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 0.000 176.318 176.300 0.030 0.000 2.045 2 D CA 0.000 54.018 54.000 0.030 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 3 K N 1.511 121.923 120.400 0.021 0.000 3.006 3 K HA 0.521 4.841 4.320 -0.000 0.000 0.265 3 K C 1.531 178.139 176.600 0.014 0.000 1.279 3 K CA 1.122 57.417 56.287 0.015 0.000 1.229 3 K CB -1.435 31.069 32.500 0.007 0.000 1.555 3 K HN 0.908 nan 8.250 nan 0.000 0.300 4 T N -1.785 112.782 114.554 0.022 0.000 2.881 4 T HA -0.078 4.271 4.350 -0.000 0.000 0.270 4 T C 1.342 176.046 174.700 0.006 0.000 1.068 4 T CA 1.006 63.118 62.100 0.020 0.000 1.131 4 T CB -0.335 68.554 68.868 0.036 0.000 0.871 4 T HN 0.449 nan 8.240 nan 0.000 0.479 5 L N 1.069 122.292 121.223 0.001 0.000 2.872 5 L HA 0.392 4.731 4.340 -0.000 0.000 0.245 5 L C 0.200 177.057 176.870 -0.022 0.000 1.211 5 L CA -0.614 54.217 54.840 -0.014 0.000 1.013 5 L CB -0.295 41.754 42.059 -0.018 0.000 1.326 5 L HN 0.117 nan 8.230 nan 0.000 0.525 6 D N 1.958 122.349 120.400 -0.015 0.000 2.493 6 D HA 0.221 4.860 4.640 -0.000 0.000 0.240 6 D C 1.253 177.540 176.300 -0.022 0.000 1.142 6 D CA 1.474 55.464 54.000 -0.017 0.000 0.872 6 D CB 0.795 41.590 40.800 -0.008 0.000 1.173 6 D HN 0.233 nan 8.370 nan 0.000 0.467 7 K N 1.395 121.778 120.400 -0.028 0.000 3.547 7 K HA -0.285 4.035 4.320 -0.000 0.000 0.309 7 K C 0.565 177.142 176.600 -0.038 0.000 1.324 7 K CA 1.898 58.170 56.287 -0.024 0.000 0.988 7 K CB -2.633 29.862 32.500 -0.008 0.000 1.261 7 K HN 0.736 nan 8.250 nan 0.000 0.444 8 Q N -0.511 119.258 119.800 -0.051 0.000 2.312 8 Q HA 0.630 4.970 4.340 -0.000 0.000 0.236 8 Q C -0.038 175.896 176.000 -0.110 0.000 0.965 8 Q CA -0.424 55.342 55.803 -0.062 0.000 0.894 8 Q CB 1.839 30.546 28.738 -0.052 0.000 1.225 8 Q HN 0.357 nan 8.270 nan 0.000 0.478 9 V N 0.795 120.637 119.914 -0.120 0.000 2.495 9 V HA 0.730 4.849 4.120 -0.000 0.000 0.298 9 V C -0.681 175.326 176.094 -0.144 0.000 1.031 9 V CA -0.643 61.538 62.300 -0.198 0.000 0.871 9 V CB 1.429 33.126 31.823 -0.209 0.000 0.988 9 V HN 0.831 nan 8.190 nan 0.000 0.432 10 A N 5.547 128.272 122.820 -0.158 0.000 2.414 10 A HA 0.895 5.215 4.320 -0.000 0.000 0.306 10 A C -0.987 176.547 177.584 -0.084 0.000 1.054 10 A CA -0.558 51.421 52.037 -0.096 0.000 0.724 10 A CB 1.222 20.180 19.000 -0.069 0.000 1.267 10 A HN 0.750 nan 8.150 nan 0.000 0.418 11 I N 2.218 122.758 120.570 -0.050 0.000 2.354 11 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 11 I C -0.818 175.293 176.117 -0.010 0.000 0.989 11 I CA -0.795 60.490 61.300 -0.025 0.000 1.188 11 I CB 1.843 39.831 38.000 -0.020 0.000 1.342 11 I HN 0.297 nan 8.210 nan 0.000 0.457 12 V N 4.939 124.860 119.914 0.011 0.000 2.378 12 V HA 0.262 4.381 4.120 -0.000 0.000 0.288 12 V C 0.424 176.525 176.094 0.012 0.000 1.016 12 V CA -0.651 61.657 62.300 0.012 0.000 0.840 12 V CB 1.637 33.477 31.823 0.027 0.000 0.994 12 V HN 0.853 nan 8.190 nan 0.000 0.431 13 T N 1.053 115.609 114.554 0.003 0.000 2.899 13 T HA 0.523 4.873 4.350 -0.000 0.000 0.295 13 T C 0.987 175.688 174.700 0.001 0.000 1.033 13 T CA 0.388 62.490 62.100 0.003 0.000 1.084 13 T CB 1.328 70.195 68.868 -0.002 0.000 0.979 13 T HN 1.952 nan 8.240 nan 0.000 0.532 14 G N 1.033 109.834 108.800 0.001 0.000 2.314 14 G HA2 0.017 3.977 3.960 -0.000 0.000 0.292 14 G HA3 0.017 3.977 3.960 -0.000 0.000 0.292 14 G C 0.573 175.466 174.900 -0.011 0.000 1.059 14 G CA -0.048 45.050 45.100 -0.002 0.000 0.982 14 G HN 1.571 nan 8.290 nan 0.000 0.505 15 A N -0.244 122.567 122.820 -0.017 0.000 2.379 15 A HA 0.582 4.902 4.320 -0.000 0.000 0.236 15 A C 2.202 179.744 177.584 -0.070 0.000 1.272 15 A CA 1.466 53.481 52.037 -0.037 0.000 0.886 15 A CB -0.153 18.833 19.000 -0.024 0.000 0.962 15 A HN 1.672 nan 8.150 nan 0.000 0.504 16 S N -0.894 114.775 115.700 -0.052 0.000 2.425 16 S HA 0.351 4.821 4.470 -0.000 0.000 0.225 16 S C 1.126 175.687 174.600 -0.064 0.000 1.024 16 S CA 0.924 59.087 58.200 -0.061 0.000 0.951 16 S CB -0.222 62.955 63.200 -0.038 0.000 0.796 16 S HN 0.940 nan 8.310 nan 0.000 0.498 17 R N -0.029 120.442 120.500 -0.049 0.000 2.869 17 R HA 0.764 5.104 4.340 -0.000 0.000 0.263 17 R C 1.202 177.481 176.300 -0.035 0.000 1.066 17 R CA -0.111 55.964 56.100 -0.042 0.000 0.960 17 R CB -0.824 29.459 30.300 -0.028 0.000 1.221 17 R HN 1.073 nan 8.270 nan 0.000 0.474 18 G N 0.545 109.328 108.800 -0.029 0.000 2.700 18 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.350 18 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.350 18 G C 1.392 176.280 174.900 -0.021 0.000 1.250 18 G CA 1.631 46.720 45.100 -0.018 0.000 0.978 18 G HN 1.147 nan 8.290 nan 0.000 0.551 19 I N 1.555 122.120 120.570 -0.009 0.000 2.179 19 I HA -0.059 4.110 4.170 -0.000 0.000 0.242 19 I C 3.148 179.252 176.117 -0.021 0.000 1.088 19 I CA 1.752 63.047 61.300 -0.008 0.000 1.357 19 I CB -0.740 37.266 38.000 0.010 0.000 1.051 19 I HN 0.541 nan 8.210 nan 0.000 0.409 20 G N 0.341 109.129 108.800 -0.020 0.000 2.422 20 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 20 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 20 G C 1.791 176.662 174.900 -0.048 0.000 1.146 20 G CA 0.558 45.643 45.100 -0.026 0.000 0.769 20 G HN 0.267 nan 8.290 nan 0.000 0.547 21 R N 0.488 120.948 120.500 -0.068 0.000 2.066 21 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 21 R C 2.867 179.104 176.300 -0.105 0.000 1.131 21 R CA 1.418 57.450 56.100 -0.114 0.000 0.955 21 R CB -0.395 29.838 30.300 -0.112 0.000 0.851 21 R HN 0.269 nan 8.270 nan 0.000 0.432 22 A N 1.075 123.850 122.820 -0.075 0.000 1.902 22 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 22 A C 2.154 179.694 177.584 -0.074 0.000 1.181 22 A CA 1.355 53.347 52.037 -0.075 0.000 0.623 22 A CB -0.469 18.491 19.000 -0.066 0.000 0.818 22 A HN 0.363 nan 8.150 nan 0.000 0.443 23 I N -0.349 120.188 120.570 -0.054 0.000 2.179 23 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 23 I C 3.015 179.128 176.117 -0.006 0.000 1.088 23 I CA 1.048 62.326 61.300 -0.036 0.000 1.357 23 I CB -0.372 37.616 38.000 -0.020 0.000 1.051 23 I HN 0.357 nan 8.210 nan 0.000 0.409 24 A N 0.933 123.753 122.820 0.001 0.000 1.892 24 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 24 A C 2.296 179.978 177.584 0.164 0.000 1.188 24 A CA 1.664 53.749 52.037 0.080 0.000 0.631 24 A CB -0.945 18.066 19.000 0.018 0.000 0.822 24 A HN 0.398 nan 8.150 nan 0.000 0.447 25 L N -1.265 119.981 121.223 0.039 0.000 2.056 25 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 25 L C 2.674 179.591 176.870 0.077 0.000 1.078 25 L CA 1.626 56.520 54.840 0.090 0.000 0.749 25 L CB -0.513 41.530 42.059 -0.027 0.000 0.901 25 L HN 0.448 nan 8.230 nan 0.000 0.433 26 E N 0.852 121.054 120.200 0.004 0.000 2.085 26 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 26 E C 2.160 178.771 176.600 0.018 0.000 0.994 26 E CA 1.425 57.812 56.400 -0.023 0.000 0.801 26 E CB -0.269 29.357 29.700 -0.122 0.000 0.743 26 E HN 0.368 nan 8.360 nan 0.000 0.453 27 L N -0.318 120.923 121.223 0.031 0.000 2.046 27 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 27 L C 2.525 179.409 176.870 0.023 0.000 1.077 27 L CA 1.102 55.956 54.840 0.025 0.000 0.747 27 L CB -0.645 41.425 42.059 0.018 0.000 0.896 27 L HN 0.209 nan 8.230 nan 0.000 0.432 28 A N 0.365 123.222 122.820 0.061 0.000 1.902 28 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 28 A C 2.364 179.965 177.584 0.027 0.000 1.181 28 A CA 1.385 53.438 52.037 0.025 0.000 0.623 28 A CB -0.478 18.573 19.000 0.085 0.000 0.818 28 A HN 0.338 nan 8.150 nan 0.000 0.443 29 R N -0.521 120.011 120.500 0.053 0.000 2.159 29 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 29 R C 1.761 178.079 176.300 0.031 0.000 1.131 29 R CA 1.355 57.480 56.100 0.042 0.000 0.982 29 R CB -0.276 30.054 30.300 0.050 0.000 0.868 29 R HN 0.466 nan 8.270 nan 0.000 0.453 30 R N -0.256 120.260 120.500 0.028 0.000 2.313 30 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 30 R C 0.896 177.199 176.300 0.004 0.000 0.958 30 R CA 0.585 56.699 56.100 0.024 0.000 1.047 30 R CB 0.631 30.951 30.300 0.034 0.000 0.955 30 R HN 0.461 nan 8.270 nan 0.000 0.481 31 G N 0.139 108.933 108.800 -0.010 0.000 2.201 31 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.212 31 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.212 31 G C 0.251 175.119 174.900 -0.052 0.000 0.994 31 G CA -0.192 44.893 45.100 -0.026 0.000 0.644 31 G HN 0.467 nan 8.290 nan 0.000 0.508 32 A N 0.470 123.254 122.820 -0.060 0.000 2.462 32 A HA 0.646 4.966 4.320 -0.000 0.000 0.243 32 A C 0.544 178.032 177.584 -0.161 0.000 1.076 32 A CA 0.874 52.852 52.037 -0.098 0.000 0.773 32 A CB 0.340 19.292 19.000 -0.080 0.000 1.010 32 A HN 1.244 nan 8.150 nan 0.000 0.493 33 M N 3.801 123.265 119.600 -0.226 0.000 2.143 33 M HA 0.432 4.911 4.480 -0.000 0.000 0.348 33 M C -0.985 175.089 176.300 -0.377 0.000 1.375 33 M CA -0.263 54.825 55.300 -0.353 0.000 1.124 33 M CB 0.143 32.463 32.600 -0.467 0.000 1.669 33 M HN 0.290 nan 8.290 nan 0.000 0.469 34 V N 7.570 127.249 119.914 -0.392 0.000 2.459 34 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 34 V C -0.339 175.636 176.094 -0.199 0.000 1.029 34 V CA -0.638 61.518 62.300 -0.240 0.000 0.874 34 V CB 1.642 33.433 31.823 -0.053 0.000 0.985 34 V HN 0.751 nan 8.190 nan 0.000 0.438 35 I N 3.981 124.497 120.570 -0.089 0.000 2.330 35 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 35 I C 0.804 176.969 176.117 0.080 0.000 1.001 35 I CA 0.152 61.457 61.300 0.007 0.000 1.193 35 I CB 1.534 39.529 38.000 -0.008 0.000 1.345 35 I HN 0.717 nan 8.210 nan 0.000 0.461 36 G N 3.536 112.437 108.800 0.169 0.000 2.356 36 G HA2 0.613 4.573 3.960 -0.000 0.000 0.322 36 G HA3 0.613 4.573 3.960 -0.000 0.000 0.322 36 G C -0.337 174.608 174.900 0.074 0.000 1.125 36 G CA -0.364 44.808 45.100 0.121 0.000 0.885 36 G HN 0.508 nan 8.290 nan 0.000 0.467 37 T N -1.257 113.320 114.554 0.039 0.000 2.918 37 T HA 0.835 5.185 4.350 -0.000 0.000 0.286 37 T C -0.117 174.591 174.700 0.014 0.000 1.026 37 T CA -0.266 61.850 62.100 0.028 0.000 1.031 37 T CB 2.076 70.957 68.868 0.021 0.000 1.046 37 T HN 1.468 nan 8.240 nan 0.000 0.479 38 A N 1.295 124.122 122.820 0.013 0.000 2.594 38 A HA 0.710 5.029 4.320 -0.000 0.000 0.291 38 A C 1.192 178.781 177.584 0.007 0.000 1.105 38 A CA -0.215 51.825 52.037 0.005 0.000 0.694 38 A CB 0.771 19.770 19.000 -0.002 0.000 1.291 38 A HN 1.183 nan 8.150 nan 0.000 0.410 39 T N -1.307 113.250 114.554 0.005 0.000 2.746 39 T HA 0.004 4.353 4.350 -0.000 0.000 0.267 39 T C 0.957 175.661 174.700 0.007 0.000 1.039 39 T CA 1.989 64.093 62.100 0.006 0.000 1.142 39 T CB -0.947 67.924 68.868 0.005 0.000 0.866 39 T HN 1.353 nan 8.240 nan 0.000 0.444 40 T N -1.083 113.474 114.554 0.005 0.000 2.895 40 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 40 T C 1.140 175.844 174.700 0.007 0.000 1.014 40 T CA -0.176 61.927 62.100 0.005 0.000 1.037 40 T CB 1.642 70.511 68.868 0.003 0.000 1.006 40 T HN 0.310 nan 8.240 nan 0.000 0.468 41 E N 0.834 121.039 120.200 0.009 0.000 2.401 41 E HA 0.074 4.424 4.350 -0.000 0.000 0.199 41 E C 2.089 178.694 176.600 0.009 0.000 1.023 41 E CA 1.387 57.794 56.400 0.011 0.000 0.859 41 E CB -0.977 28.730 29.700 0.012 0.000 0.780 41 E HN 0.919 nan 8.360 nan 0.000 0.523 42 A N 0.545 123.368 122.820 0.005 0.000 1.872 42 A HA 0.296 4.616 4.320 -0.000 0.000 0.214 42 A C 2.861 180.443 177.584 -0.002 0.000 1.187 42 A CA 1.658 53.695 52.037 0.001 0.000 0.614 42 A CB -0.813 18.186 19.000 -0.001 0.000 0.826 42 A HN 0.646 nan 8.150 nan 0.000 0.442 43 G N -0.464 108.334 108.800 -0.004 0.000 2.422 43 G HA2 0.037 3.996 3.960 -0.000 0.000 0.218 43 G HA3 0.037 3.996 3.960 -0.000 0.000 0.218 43 G C 1.696 176.592 174.900 -0.007 0.000 1.146 43 G CA 1.436 46.530 45.100 -0.010 0.000 0.769 43 G HN 0.748 nan 8.290 nan 0.000 0.547 44 A N 1.039 123.863 122.820 0.006 0.000 1.858 44 A HA -0.029 4.290 4.320 -0.000 0.000 0.216 44 A C 2.135 179.734 177.584 0.024 0.000 1.190 44 A CA 1.945 53.994 52.037 0.020 0.000 0.617 44 A CB -0.474 18.542 19.000 0.027 0.000 0.827 44 A HN 0.430 nan 8.150 nan 0.000 0.443 45 E N -0.716 119.495 120.200 0.018 0.000 2.058 45 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 45 E C 2.128 178.732 176.600 0.008 0.000 0.997 45 E CA 0.958 57.369 56.400 0.019 0.000 0.801 45 E CB -0.450 29.258 29.700 0.013 0.000 0.746 45 E HN 0.613 nan 8.360 nan 0.000 0.450 46 G N 1.055 109.849 108.800 -0.010 0.000 2.442 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 46 G C 1.586 176.445 174.900 -0.068 0.000 1.141 46 G CA 0.719 45.799 45.100 -0.033 0.000 0.763 46 G HN 0.136 nan 8.290 nan 0.000 0.554 47 I N 1.164 121.694 120.570 -0.068 0.000 2.226 47 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 47 I C 3.061 179.118 176.117 -0.100 0.000 1.100 47 I CA 0.998 62.213 61.300 -0.143 0.000 1.374 47 I CB -0.341 37.619 38.000 -0.066 0.000 1.057 47 I HN 0.242 nan 8.210 nan 0.000 0.413 48 G N 0.326 109.160 108.800 0.057 0.000 2.418 48 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 48 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 48 G C 1.832 176.800 174.900 0.114 0.000 1.158 48 G CA 0.828 46.024 45.100 0.160 0.000 0.771 48 G HN 0.492 nan 8.290 nan 0.000 0.545 49 A N 1.106 123.944 122.820 0.031 0.000 1.898 49 A HA 0.353 4.673 4.320 -0.000 0.000 0.216 49 A C 2.819 180.396 177.584 -0.013 0.000 1.181 49 A CA 2.044 54.090 52.037 0.015 0.000 0.620 49 A CB -0.769 18.229 19.000 -0.003 0.000 0.819 49 A HN 0.763 nan 8.150 nan 0.000 0.442 50 A N -0.808 121.955 122.820 -0.095 0.000 1.908 50 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 50 A C 1.912 179.426 177.584 -0.118 0.000 1.181 50 A CA 1.708 53.649 52.037 -0.159 0.000 0.627 50 A CB -0.781 18.044 19.000 -0.292 0.000 0.818 50 A HN 0.445 nan 8.150 nan 0.000 0.445 51 F N 0.377 120.324 119.950 -0.005 0.000 2.134 51 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 51 F C 2.372 178.172 175.800 -0.001 0.000 1.097 51 F CA 1.434 59.430 58.000 -0.005 0.000 1.264 51 F CB -0.302 38.694 39.000 -0.006 0.000 1.001 51 F HN 0.075 nan 8.300 nan 0.000 0.479 52 K N 0.283 120.792 120.400 0.182 0.000 2.026 52 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 52 K C 2.082 178.724 176.600 0.070 0.000 1.048 52 K CA 1.348 57.698 56.287 0.105 0.000 0.929 52 K CB -0.898 31.647 32.500 0.074 0.000 0.713 52 K HN 0.396 nan 8.250 nan 0.000 0.439 53 Q N 0.343 120.173 119.800 0.049 0.000 2.181 53 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 53 Q C 1.467 177.488 176.000 0.035 0.000 0.980 53 Q CA 1.628 57.447 55.803 0.028 0.000 0.862 53 Q CB 0.000 28.741 28.738 0.005 0.000 0.905 53 Q HN 0.285 nan 8.270 nan 0.000 0.429 54 A N -0.486 122.367 122.820 0.054 0.000 2.275 54 A HA 0.319 4.639 4.320 -0.000 0.000 0.212 54 A C 1.306 178.930 177.584 0.066 0.000 1.201 54 A CA 0.671 52.744 52.037 0.059 0.000 0.843 54 A CB -0.225 18.822 19.000 0.077 0.000 0.873 54 A HN 0.581 nan 8.150 nan 0.000 0.492 55 G N -0.650 108.190 108.800 0.067 0.000 2.221 55 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.265 55 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.265 55 G C -0.095 174.839 174.900 0.058 0.000 1.041 55 G CA 0.627 45.760 45.100 0.055 0.000 0.807 55 G HN 0.476 nan 8.290 nan 0.000 0.502 56 L N -0.349 120.929 121.223 0.093 0.000 2.334 56 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 56 L C 0.537 177.399 176.870 -0.013 0.000 1.013 56 L CA -1.373 53.505 54.840 0.063 0.000 0.816 56 L CB 1.243 43.392 42.059 0.150 0.000 1.278 56 L HN -0.018 nan 8.230 nan 0.000 0.431 57 E N 1.411 121.549 120.200 -0.104 0.000 2.438 57 E HA 0.454 4.804 4.350 -0.000 0.000 0.261 57 E C 0.249 176.499 176.600 -0.583 0.000 1.103 57 E CA 0.410 56.679 56.400 -0.218 0.000 0.959 57 E CB 0.912 30.505 29.700 -0.178 0.000 0.958 57 E HN 0.783 nan 8.360 nan 0.000 0.447 58 G N 0.641 109.025 108.800 -0.693 0.000 2.326 58 G HA2 0.295 4.255 3.960 -0.000 0.000 0.413 58 G HA3 0.295 4.255 3.960 -0.000 0.000 0.413 58 G C -1.231 173.320 174.900 -0.581 0.000 1.444 58 G CA -0.450 43.880 45.100 -1.282 0.000 1.002 58 G HN 0.642 nan 8.290 nan 0.000 0.649 59 R N -0.740 119.645 120.500 -0.192 0.000 2.752 59 R HA 0.816 5.156 4.340 -0.000 0.000 0.271 59 R C 0.028 176.495 176.300 0.279 0.000 1.026 59 R CA -0.575 55.628 56.100 0.172 0.000 0.901 59 R CB 1.151 31.503 30.300 0.086 0.000 1.243 59 R HN 1.606 nan 8.270 nan 0.000 0.463 60 G N -0.154 108.772 108.800 0.210 0.000 2.367 60 G HA2 0.650 4.610 3.960 -0.000 0.000 0.314 60 G HA3 0.650 4.610 3.960 -0.000 0.000 0.314 60 G C -1.065 173.889 174.900 0.091 0.000 1.130 60 G CA -0.423 44.759 45.100 0.137 0.000 0.864 60 G HN 0.720 nan 8.290 nan 0.000 0.486 61 A N 1.189 124.051 122.820 0.070 0.000 2.454 61 A HA 0.744 5.064 4.320 -0.000 0.000 0.302 61 A C -0.643 176.963 177.584 0.036 0.000 1.079 61 A CA -0.528 51.540 52.037 0.052 0.000 0.731 61 A CB 1.865 20.896 19.000 0.053 0.000 1.299 61 A HN 0.911 nan 8.150 nan 0.000 0.413 62 V N 1.449 121.380 119.914 0.029 0.000 2.546 62 V HA 0.564 4.684 4.120 -0.000 0.000 0.284 62 V C -0.544 175.561 176.094 0.018 0.000 1.050 62 V CA -0.162 62.151 62.300 0.021 0.000 0.981 62 V CB 0.971 32.804 31.823 0.017 0.000 0.990 62 V HN 0.788 nan 8.190 nan 0.000 0.474 63 L N 4.863 126.095 121.223 0.015 0.000 2.562 63 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 63 L C -0.710 176.166 176.870 0.010 0.000 0.949 63 L CA -0.273 54.575 54.840 0.012 0.000 0.879 63 L CB 1.964 44.031 42.059 0.012 0.000 1.278 63 L HN 0.604 nan 8.230 nan 0.000 0.404 64 N N 3.392 122.097 118.700 0.009 0.000 2.415 64 N HA 0.141 4.881 4.740 -0.000 0.000 0.246 64 N C 1.043 176.557 175.510 0.008 0.000 1.078 64 N CA 0.141 53.196 53.050 0.008 0.000 0.942 64 N CB 1.382 39.874 38.487 0.009 0.000 1.140 64 N HN 0.591 nan 8.380 nan 0.000 0.501 65 V N 1.497 121.414 119.914 0.006 0.000 3.078 65 V HA -0.057 4.063 4.120 -0.000 0.000 0.265 65 V C 0.922 177.021 176.094 0.008 0.000 1.122 65 V CA 1.392 63.695 62.300 0.005 0.000 1.141 65 V CB -0.826 30.998 31.823 0.002 0.000 0.735 65 V HN 0.511 nan 8.190 nan 0.000 0.498 66 N N 0.633 119.339 118.700 0.010 0.000 2.467 66 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 66 N C 0.488 176.008 175.510 0.016 0.000 1.106 66 N CA 0.550 53.609 53.050 0.014 0.000 0.892 66 N CB 0.046 38.541 38.487 0.013 0.000 0.969 66 N HN 0.520 nan 8.380 nan 0.000 0.454 67 D N 0.633 121.041 120.400 0.013 0.000 2.428 67 D HA 0.231 4.871 4.640 -0.000 0.000 0.221 67 D C 0.831 177.138 176.300 0.011 0.000 1.123 67 D CA -0.315 53.693 54.000 0.013 0.000 0.869 67 D CB 1.051 41.857 40.800 0.011 0.000 1.032 67 D HN 0.130 nan 8.370 nan 0.000 0.506 68 A N 3.472 126.301 122.820 0.015 0.000 1.884 68 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 68 A C 2.017 179.605 177.584 0.006 0.000 1.197 68 A CA 2.394 54.439 52.037 0.013 0.000 0.637 68 A CB -0.798 18.214 19.000 0.019 0.000 0.827 68 A HN 0.638 nan 8.150 nan 0.000 0.450 69 T N 0.326 114.884 114.554 0.008 0.000 2.674 69 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 69 T C 2.199 176.901 174.700 0.004 0.000 1.039 69 T CA 1.816 63.919 62.100 0.005 0.000 1.150 69 T CB -0.692 68.180 68.868 0.007 0.000 0.864 69 T HN 0.657 nan 8.240 nan 0.000 0.427 70 A N 1.192 124.015 122.820 0.006 0.000 1.902 70 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 70 A C 2.638 180.224 177.584 0.004 0.000 1.181 70 A CA 1.410 53.451 52.037 0.006 0.000 0.623 70 A CB -1.193 17.812 19.000 0.008 0.000 0.818 70 A HN 0.336 nan 8.150 nan 0.000 0.443 71 V N 0.788 120.702 119.914 0.001 0.000 2.231 71 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 71 V C 2.217 178.305 176.094 -0.010 0.000 1.054 71 V CA 2.505 64.801 62.300 -0.006 0.000 1.015 71 V CB -0.862 30.953 31.823 -0.013 0.000 0.638 71 V HN 0.521 nan 8.190 nan 0.000 0.444 72 D N 0.060 120.454 120.400 -0.010 0.000 2.178 72 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 72 D C 2.081 178.378 176.300 -0.005 0.000 0.980 72 D CA 1.535 55.528 54.000 -0.012 0.000 0.842 72 D CB -0.279 40.514 40.800 -0.011 0.000 0.948 72 D HN 0.476 nan 8.370 nan 0.000 0.472 73 A N 0.299 123.119 122.820 0.000 0.000 1.970 73 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 73 A C 2.049 179.639 177.584 0.010 0.000 1.170 73 A CA 0.451 52.490 52.037 0.004 0.000 0.645 73 A CB -0.439 18.564 19.000 0.005 0.000 0.816 73 A HN 0.218 nan 8.150 nan 0.000 0.447 74 L N 0.079 121.309 121.223 0.011 0.000 2.017 74 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 74 L C 2.332 179.216 176.870 0.023 0.000 1.073 74 L CA 1.960 56.812 54.840 0.020 0.000 0.745 74 L CB -0.570 41.499 42.059 0.016 0.000 0.894 74 L HN 0.149 nan 8.230 nan 0.000 0.432 75 V N -0.439 119.481 119.914 0.010 0.000 2.295 75 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 75 V C 2.705 178.810 176.094 0.018 0.000 1.049 75 V CA 1.725 64.030 62.300 0.009 0.000 1.024 75 V CB -0.707 31.111 31.823 -0.008 0.000 0.648 75 V HN 0.433 nan 8.190 nan 0.000 0.447 76 E N 0.897 121.103 120.200 0.010 0.000 2.058 76 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 76 E C 2.563 179.172 176.600 0.016 0.000 0.997 76 E CA 1.899 58.304 56.400 0.009 0.000 0.801 76 E CB -0.443 29.258 29.700 0.002 0.000 0.746 76 E HN 0.765 nan 8.360 nan 0.000 0.450 77 S N -0.477 115.236 115.700 0.021 0.000 2.383 77 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 77 S C 2.168 176.799 174.600 0.051 0.000 1.026 77 S CA 1.605 59.818 58.200 0.021 0.000 0.981 77 S CB -0.672 62.543 63.200 0.024 0.000 0.818 77 S HN 0.112 nan 8.310 nan 0.000 0.472 78 T N 3.219 117.829 114.554 0.094 0.000 2.746 78 T HA 0.097 4.447 4.350 -0.000 0.000 0.267 78 T C 1.728 176.541 174.700 0.188 0.000 1.039 78 T CA 1.494 63.712 62.100 0.195 0.000 1.142 78 T CB -0.552 68.398 68.868 0.137 0.000 0.866 78 T HN 0.322 nan 8.240 nan 0.000 0.444 79 L N 0.385 121.662 121.223 0.091 0.000 2.093 79 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 79 L C 2.665 179.552 176.870 0.028 0.000 1.085 79 L CA 1.246 56.124 54.840 0.064 0.000 0.755 79 L CB -0.477 41.600 42.059 0.031 0.000 0.904 79 L HN 0.183 nan 8.230 nan 0.000 0.435 80 K N 0.430 120.831 120.400 0.002 0.000 1.991 80 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 80 K C 2.159 178.697 176.600 -0.104 0.000 1.049 80 K CA 2.102 58.365 56.287 -0.040 0.000 0.932 80 K CB -0.058 32.419 32.500 -0.039 0.000 0.717 80 K HN 0.252 nan 8.250 nan 0.000 0.441 81 E N -0.984 119.111 120.200 -0.175 0.000 2.072 81 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 81 E C 1.341 177.565 176.600 -0.626 0.000 0.982 81 E CA 1.237 57.356 56.400 -0.468 0.000 0.803 81 E CB 0.083 29.353 29.700 -0.717 0.000 0.755 81 E HN 0.299 nan 8.360 nan 0.000 0.453 82 F N -1.176 118.761 119.950 -0.022 0.000 2.720 82 F HA 0.368 4.895 4.527 -0.000 0.000 0.301 82 F C 1.489 177.276 175.800 -0.022 0.000 1.103 82 F CA 0.393 58.378 58.000 -0.025 0.000 1.291 82 F CB 1.179 40.161 39.000 -0.030 0.000 1.086 82 F HN 0.190 nan 8.300 nan 0.000 0.592 83 G N 0.816 109.678 108.800 0.103 0.000 2.148 83 G HA2 0.030 3.990 3.960 -0.000 0.000 0.254 83 G HA3 0.030 3.990 3.960 -0.000 0.000 0.254 83 G C 0.085 175.023 174.900 0.063 0.000 0.981 83 G CA 0.099 45.233 45.100 0.058 0.000 0.670 83 G HN 0.927 nan 8.290 nan 0.000 0.528 84 A N -1.294 121.579 122.820 0.089 0.000 2.583 84 A HA 0.807 5.127 4.320 -0.000 0.000 0.292 84 A C -1.297 176.312 177.584 0.040 0.000 1.045 84 A CA 0.119 52.185 52.037 0.049 0.000 0.672 84 A CB 1.161 20.182 19.000 0.036 0.000 1.283 84 A HN 1.527 nan 8.150 nan 0.000 0.419 85 L N 1.791 123.018 121.223 0.007 0.000 2.617 85 L HA 0.382 4.722 4.340 -0.000 0.000 0.259 85 L C -0.431 176.423 176.870 -0.026 0.000 0.995 85 L CA -0.379 54.453 54.840 -0.013 0.000 0.899 85 L CB 1.184 43.240 42.059 -0.005 0.000 1.181 85 L HN 0.914 nan 8.230 nan 0.000 0.437 86 N N 1.601 120.277 118.700 -0.039 0.000 2.415 86 N HA 0.160 4.900 4.740 -0.000 0.000 0.174 86 N C -0.571 174.913 175.510 -0.043 0.000 1.048 86 N CA 0.304 53.331 53.050 -0.038 0.000 0.895 86 N CB 0.963 39.426 38.487 -0.040 0.000 1.036 86 N HN 0.196 nan 8.380 nan 0.000 0.449 87 V N 1.291 121.176 119.914 -0.048 0.000 2.733 87 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 87 V C -1.524 174.543 176.094 -0.044 0.000 1.084 87 V CA -0.908 61.364 62.300 -0.047 0.000 0.905 87 V CB 2.459 34.253 31.823 -0.048 0.000 1.010 87 V HN -0.040 nan 8.190 nan 0.000 0.424 88 L N 5.945 127.143 121.223 -0.041 0.000 2.356 88 L HA 0.796 5.135 4.340 -0.000 0.000 0.277 88 L C -0.800 176.051 176.870 -0.032 0.000 0.996 88 L CA -0.189 54.629 54.840 -0.036 0.000 0.822 88 L CB 1.995 44.030 42.059 -0.040 0.000 1.256 88 L HN 0.438 nan 8.230 nan 0.000 0.413 89 V N 4.752 124.651 119.914 -0.025 0.000 2.357 89 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 89 V C -0.211 175.872 176.094 -0.018 0.000 1.018 89 V CA -0.590 61.697 62.300 -0.021 0.000 0.841 89 V CB 1.330 33.145 31.823 -0.014 0.000 0.991 89 V HN 0.786 nan 8.190 nan 0.000 0.437 90 N N 3.776 122.463 118.700 -0.022 0.000 2.521 90 N HA 0.193 4.932 4.740 -0.000 0.000 0.236 90 N C 0.744 176.245 175.510 -0.016 0.000 1.067 90 N CA -0.218 52.821 53.050 -0.020 0.000 0.939 90 N CB 0.343 38.816 38.487 -0.024 0.000 1.201 90 N HN 0.677 nan 8.380 nan 0.000 0.511 91 N N 1.564 120.259 118.700 -0.009 0.000 2.273 91 N HA 0.152 4.892 4.740 -0.000 0.000 0.192 91 N C -0.135 175.378 175.510 0.005 0.000 1.132 91 N CA -0.228 52.821 53.050 -0.002 0.000 0.887 91 N CB 0.479 38.966 38.487 -0.001 0.000 1.048 91 N HN 0.473 nan 8.380 nan 0.000 0.490 92 A N -0.168 122.653 122.820 0.002 0.000 2.498 92 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 92 A C 0.544 178.137 177.584 0.014 0.000 1.068 92 A CA 0.628 52.670 52.037 0.007 0.000 0.766 92 A CB -0.261 18.741 19.000 0.004 0.000 1.003 92 A HN 0.366 nan 8.150 nan 0.000 0.497 93 G N 0.503 109.319 108.800 0.028 0.000 2.473 93 G HA2 0.530 4.490 3.960 -0.000 0.000 0.298 93 G HA3 0.530 4.490 3.960 -0.000 0.000 0.298 93 G C -0.845 174.099 174.900 0.074 0.000 1.575 93 G CA -0.112 45.021 45.100 0.054 0.000 0.846 93 G HN 1.572 nan 8.290 nan 0.000 0.585 94 I N -1.107 119.516 120.570 0.088 0.000 3.108 94 I HA 0.959 5.129 4.170 -0.000 0.000 0.312 94 I C 0.031 176.206 176.117 0.097 0.000 1.095 94 I CA -1.062 60.276 61.300 0.063 0.000 1.000 94 I CB 2.592 40.607 38.000 0.024 0.000 1.229 94 I HN 0.651 nan 8.210 nan 0.000 0.454 95 T N 0.385 114.926 114.554 -0.021 0.000 2.918 95 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 95 T C -0.443 174.231 174.700 -0.044 0.000 1.026 95 T CA -0.656 61.384 62.100 -0.100 0.000 1.031 95 T CB 1.825 70.505 68.868 -0.313 0.000 1.046 95 T HN 0.664 nan 8.240 nan 0.000 0.479 96 Q N 1.955 121.740 119.800 -0.024 0.000 3.605 96 Q HA 0.247 4.587 4.340 -0.000 0.000 0.222 96 Q C -1.441 174.562 176.000 0.006 0.000 0.915 96 Q CA -0.474 55.326 55.803 -0.005 0.000 0.731 96 Q CB 1.164 29.911 28.738 0.015 0.000 1.423 96 Q HN 0.724 nan 8.270 nan 0.000 0.446 97 D N 2.077 122.466 120.400 -0.019 0.000 2.382 97 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 97 D C 0.110 176.421 176.300 0.018 0.000 1.120 97 D CA 0.588 54.585 54.000 -0.005 0.000 0.890 97 D CB 0.909 41.689 40.800 -0.034 0.000 1.201 97 D HN 0.135 nan 8.370 nan 0.000 0.433 98 Q N 0.936 120.759 119.800 0.038 0.000 2.617 98 Q HA 0.280 4.619 4.340 -0.000 0.000 0.270 98 Q C -1.770 174.261 176.000 0.053 0.000 0.967 98 Q CA -0.466 55.362 55.803 0.042 0.000 0.887 98 Q CB 0.723 29.492 28.738 0.051 0.000 1.516 98 Q HN 0.431 nan 8.270 nan 0.000 0.395 99 L N 3.215 124.462 121.223 0.041 0.000 2.540 99 L HA 0.201 4.541 4.340 -0.000 0.000 0.276 99 L C 1.392 178.292 176.870 0.050 0.000 1.212 99 L CA 0.660 55.525 54.840 0.041 0.000 0.893 99 L CB 0.600 42.675 42.059 0.028 0.000 1.138 99 L HN 1.029 nan 8.230 nan 0.000 0.491 100 A N 3.831 126.686 122.820 0.058 0.000 1.917 100 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 100 A C 2.390 179.990 177.584 0.028 0.000 1.182 100 A CA 2.772 54.845 52.037 0.060 0.000 0.633 100 A CB -0.633 18.400 19.000 0.054 0.000 0.819 100 A HN 0.835 nan 8.150 nan 0.000 0.448 101 M N -0.767 118.843 119.600 0.018 0.000 2.460 101 M HA 0.029 4.509 4.480 -0.000 0.000 0.263 101 M C 2.097 178.401 176.300 0.007 0.000 1.071 101 M CA 2.194 57.497 55.300 0.004 0.000 1.096 101 M CB -1.243 31.359 32.600 0.003 0.000 1.408 101 M HN 0.614 nan 8.290 nan 0.000 0.463 102 R N -1.160 119.351 120.500 0.018 0.000 2.335 102 R HA 0.414 4.754 4.340 -0.000 0.000 0.210 102 R C 0.966 177.283 176.300 0.030 0.000 0.892 102 R CA -0.140 55.972 56.100 0.019 0.000 1.048 102 R CB 0.035 30.347 30.300 0.020 0.000 1.067 102 R HN 0.707 nan 8.270 nan 0.000 0.524 103 M N 2.519 122.146 119.600 0.045 0.000 2.248 103 M HA 0.093 4.573 4.480 -0.000 0.000 0.345 103 M C 0.151 176.491 176.300 0.066 0.000 1.243 103 M CA 0.489 55.834 55.300 0.073 0.000 1.090 103 M CB 0.482 33.155 32.600 0.122 0.000 1.683 103 M HN 0.003 nan 8.290 nan 0.000 0.450 104 K N 3.164 123.610 120.400 0.076 0.000 2.098 104 K HA 0.179 4.499 4.320 -0.000 0.000 0.257 104 K C 0.183 176.847 176.600 0.108 0.000 0.999 104 K CA -0.222 56.106 56.287 0.068 0.000 0.924 104 K CB 0.143 32.677 32.500 0.056 0.000 1.028 104 K HN 0.817 nan 8.250 nan 0.000 0.466 105 D N 0.872 121.321 120.400 0.082 0.000 2.123 105 D HA -0.172 4.467 4.640 -0.000 0.000 0.196 105 D C 1.506 177.904 176.300 0.164 0.000 0.992 105 D CA 2.063 56.131 54.000 0.114 0.000 0.833 105 D CB 0.201 41.038 40.800 0.062 0.000 0.954 105 D HN 0.841 nan 8.370 nan 0.000 0.455 106 D N 0.401 120.867 120.400 0.110 0.000 2.277 106 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 106 D C 1.416 177.773 176.300 0.094 0.000 0.962 106 D CA 0.664 54.720 54.000 0.093 0.000 0.865 106 D CB -0.439 40.397 40.800 0.059 0.000 0.939 106 D HN 0.277 nan 8.370 nan 0.000 0.510 107 E N -0.414 119.852 120.200 0.111 0.000 2.152 107 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 107 E C 1.790 178.470 176.600 0.133 0.000 0.983 107 E CA 0.391 56.852 56.400 0.102 0.000 0.818 107 E CB -0.223 29.538 29.700 0.101 0.000 0.758 107 E HN 0.411 nan 8.360 nan 0.000 0.467 108 W N 2.341 123.653 121.300 0.021 0.000 2.408 108 W HA -0.155 4.505 4.660 0.000 0.000 0.311 108 W C 1.069 177.600 176.519 0.021 0.000 1.190 108 W CA 1.319 58.677 57.345 0.022 0.000 1.321 108 W CB -0.192 29.276 29.460 0.014 0.000 1.143 108 W HN 0.011 nan 8.180 nan 0.000 0.501 109 D N 0.781 121.284 120.400 0.173 0.000 2.123 109 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 109 D C 2.315 178.591 176.300 -0.039 0.000 0.992 109 D CA 2.094 56.137 54.000 0.071 0.000 0.833 109 D CB -0.806 40.073 40.800 0.131 0.000 0.954 109 D HN 0.185 nan 8.370 nan 0.000 0.455 110 A N 0.664 123.473 122.820 -0.018 0.000 1.877 110 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 110 A C 2.583 180.128 177.584 -0.064 0.000 1.186 110 A CA 1.326 53.349 52.037 -0.024 0.000 0.620 110 A CB -0.815 18.186 19.000 0.001 0.000 0.822 110 A HN 0.143 nan 8.150 nan 0.000 0.443 111 V N 0.566 120.417 119.914 -0.104 0.000 2.343 111 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 111 V C 2.438 178.407 176.094 -0.208 0.000 1.051 111 V CA 1.791 64.016 62.300 -0.124 0.000 1.036 111 V CB -0.632 31.118 31.823 -0.123 0.000 0.654 111 V HN 0.507 nan 8.190 nan 0.000 0.451 112 I N 0.033 120.399 120.570 -0.341 0.000 2.286 112 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 112 I C 2.310 178.337 176.117 -0.150 0.000 1.104 112 I CA 1.431 62.538 61.300 -0.322 0.000 1.397 112 I CB -1.281 36.439 38.000 -0.466 0.000 1.072 112 I HN 0.337 nan 8.210 nan 0.000 0.417 113 D N 0.753 121.095 120.400 -0.097 0.000 2.106 113 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 113 D C 2.179 178.460 176.300 -0.031 0.000 0.997 113 D CA 1.861 55.838 54.000 -0.037 0.000 0.834 113 D CB -0.376 40.416 40.800 -0.013 0.000 0.956 113 D HN 0.235 nan 8.370 nan 0.000 0.448 114 T N 0.814 115.346 114.554 -0.038 0.000 2.812 114 T HA -0.030 4.320 4.350 -0.000 0.000 0.264 114 T C 1.541 176.223 174.700 -0.030 0.000 1.042 114 T CA 0.679 62.766 62.100 -0.022 0.000 1.140 114 T CB -0.035 68.826 68.868 -0.011 0.000 0.870 114 T HN 0.137 nan 8.240 nan 0.000 0.445 115 N N 0.323 118.987 118.700 -0.060 0.000 2.422 115 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 115 N C 1.272 176.727 175.510 -0.092 0.000 1.080 115 N CA 0.451 53.451 53.050 -0.084 0.000 0.893 115 N CB 0.487 38.891 38.487 -0.137 0.000 0.973 115 N HN 0.238 nan 8.380 nan 0.000 0.456 116 L N 0.342 121.518 121.223 -0.078 0.000 2.775 116 L HA 0.234 4.574 4.340 -0.000 0.000 0.175 116 L C 1.964 178.839 176.870 0.009 0.000 1.110 116 L CA 0.841 55.647 54.840 -0.055 0.000 0.862 116 L CB -0.513 41.488 42.059 -0.097 0.000 1.381 116 L HN -0.307 nan 8.230 nan 0.000 0.499 117 K N 0.258 120.661 120.400 0.006 0.000 2.032 117 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 117 K C 1.850 178.516 176.600 0.110 0.000 1.048 117 K CA 1.827 58.153 56.287 0.066 0.000 0.927 117 K CB -0.255 32.268 32.500 0.038 0.000 0.712 117 K HN 0.453 nan 8.250 nan 0.000 0.441 118 A N 0.437 123.287 122.820 0.050 0.000 1.972 118 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 118 A C 2.200 179.802 177.584 0.031 0.000 1.169 118 A CA 1.463 53.522 52.037 0.038 0.000 0.635 118 A CB -0.482 18.526 19.000 0.013 0.000 0.810 118 A HN 0.193 nan 8.150 nan 0.000 0.446 119 V N -1.243 118.692 119.914 0.035 0.000 2.343 119 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 119 V C 2.239 178.362 176.094 0.048 0.000 1.051 119 V CA 2.104 64.418 62.300 0.023 0.000 1.036 119 V CB -0.889 30.939 31.823 0.008 0.000 0.654 119 V HN 0.668 nan 8.190 nan 0.000 0.451 120 F N 1.314 121.245 119.950 -0.032 0.000 2.134 120 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 120 F C 2.562 178.351 175.800 -0.018 0.000 1.097 120 F CA 1.743 59.728 58.000 -0.024 0.000 1.264 120 F CB -0.302 38.685 39.000 -0.022 0.000 1.001 120 F HN -0.025 nan 8.300 nan 0.000 0.479 121 R N 0.148 120.600 120.500 -0.080 0.000 2.073 121 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 121 R C 2.319 178.506 176.300 -0.189 0.000 1.134 121 R CA 1.892 57.897 56.100 -0.157 0.000 0.952 121 R CB -0.879 29.417 30.300 -0.007 0.000 0.850 121 R HN 0.358 nan 8.270 nan 0.000 0.433 122 L N 0.332 121.487 121.223 -0.115 0.000 2.017 122 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 122 L C 2.475 179.267 176.870 -0.130 0.000 1.073 122 L CA 1.435 56.218 54.840 -0.094 0.000 0.745 122 L CB -0.274 41.753 42.059 -0.053 0.000 0.894 122 L HN 0.150 nan 8.230 nan 0.000 0.432 123 S N -0.748 114.855 115.700 -0.160 0.000 2.356 123 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 123 S C 1.998 176.463 174.600 -0.225 0.000 1.032 123 S CA 1.342 59.443 58.200 -0.165 0.000 1.005 123 S CB -0.401 62.716 63.200 -0.138 0.000 0.867 123 S HN 0.344 nan 8.310 nan 0.000 0.449 124 R N 1.430 121.691 120.500 -0.398 0.000 2.091 124 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 124 R C 2.314 178.490 176.300 -0.208 0.000 1.136 124 R CA 1.462 57.333 56.100 -0.381 0.000 0.959 124 R CB -0.495 29.427 30.300 -0.630 0.000 0.856 124 R HN 0.400 nan 8.270 nan 0.000 0.437 125 A N 0.621 123.337 122.820 -0.173 0.000 1.930 125 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 125 A C 2.228 179.766 177.584 -0.077 0.000 1.175 125 A CA 1.513 53.489 52.037 -0.102 0.000 0.627 125 A CB -0.579 18.373 19.000 -0.079 0.000 0.815 125 A HN 0.364 nan 8.150 nan 0.000 0.443 126 V N -2.162 117.704 119.914 -0.081 0.000 2.809 126 V HA -0.062 4.058 4.120 -0.000 0.000 0.256 126 V C 2.094 178.155 176.094 -0.055 0.000 1.080 126 V CA 1.552 63.818 62.300 -0.058 0.000 1.102 126 V CB -0.881 30.910 31.823 -0.054 0.000 0.705 126 V HN 0.411 nan 8.190 nan 0.000 0.475 127 L N -0.201 120.980 121.223 -0.070 0.000 2.191 127 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 127 L C 3.039 179.883 176.870 -0.043 0.000 1.103 127 L CA 1.552 56.358 54.840 -0.057 0.000 0.769 127 L CB -0.536 41.483 42.059 -0.067 0.000 0.908 127 L HN 0.293 nan 8.230 nan 0.000 0.438 128 R N 0.249 120.723 120.500 -0.043 0.000 2.075 128 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 128 R C -0.254 176.032 176.300 -0.022 0.000 1.140 128 R CA 1.621 57.703 56.100 -0.030 0.000 0.928 128 R CB -1.819 28.464 30.300 -0.029 0.000 0.834 128 R HN 0.340 nan 8.270 nan 0.000 0.429 129 P HA -0.158 nan 4.420 nan 0.000 0.216 129 P C 1.337 178.628 177.300 -0.015 0.000 1.150 129 P CA 1.634 64.725 63.100 -0.014 0.000 0.837 129 P CB -0.122 31.573 31.700 -0.009 0.000 0.786 130 M N -1.531 118.056 119.600 -0.022 0.000 2.117 130 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 130 M C 2.491 178.779 176.300 -0.019 0.000 1.065 130 M CA 1.920 57.206 55.300 -0.022 0.000 1.114 130 M CB -0.690 31.892 32.600 -0.030 0.000 1.361 130 M HN -0.125 nan 8.290 nan 0.000 0.408 131 M N -0.466 119.122 119.600 -0.020 0.000 2.229 131 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 131 M C 1.894 178.188 176.300 -0.011 0.000 1.063 131 M CA 1.483 56.774 55.300 -0.016 0.000 1.114 131 M CB -0.267 32.324 32.600 -0.016 0.000 1.387 131 M HN 0.146 nan 8.290 nan 0.000 0.420 132 K N 0.077 120.471 120.400 -0.011 0.000 2.217 132 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 132 K C 1.791 178.388 176.600 -0.006 0.000 1.051 132 K CA 1.170 57.453 56.287 -0.007 0.000 0.952 132 K CB -0.052 32.444 32.500 -0.007 0.000 0.736 132 K HN 0.256 nan 8.250 nan 0.000 0.453 133 A N 0.986 123.801 122.820 -0.007 0.000 2.218 133 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 133 A C 0.194 177.774 177.584 -0.007 0.000 1.168 133 A CA -0.018 52.016 52.037 -0.006 0.000 0.804 133 A CB -0.180 18.816 19.000 -0.007 0.000 0.834 133 A HN 0.285 nan 8.150 nan 0.000 0.482 134 R N -1.260 119.236 120.500 -0.008 0.000 3.251 134 R HA -0.175 4.164 4.340 -0.000 0.000 0.249 134 R C 0.336 176.631 176.300 -0.008 0.000 0.949 134 R CA 0.530 56.626 56.100 -0.007 0.000 0.645 134 R CB -2.376 27.922 30.300 -0.003 0.000 1.065 134 R HN 0.982 nan 8.270 nan 0.000 0.452 135 G N -1.355 107.437 108.800 -0.013 0.000 2.596 135 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 135 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 135 G C -0.582 174.304 174.900 -0.022 0.000 1.513 135 G CA 0.018 45.109 45.100 -0.016 0.000 0.851 135 G HN 0.625 nan 8.290 nan 0.000 0.548 136 G N -0.121 108.662 108.800 -0.028 0.000 2.336 136 G HA2 0.592 4.551 3.960 -0.000 0.000 0.300 136 G HA3 0.592 4.551 3.960 -0.000 0.000 0.300 136 G C -1.981 172.893 174.900 -0.042 0.000 1.375 136 G CA -1.000 44.080 45.100 -0.035 0.000 0.885 136 G HN 0.723 nan 8.290 nan 0.000 0.599 137 R N -0.443 120.029 120.500 -0.047 0.000 2.564 137 R HA 0.566 4.906 4.340 -0.000 0.000 0.284 137 R C -1.157 175.113 176.300 -0.050 0.000 1.031 137 R CA -0.661 55.407 56.100 -0.053 0.000 0.904 137 R CB 1.829 32.093 30.300 -0.060 0.000 1.199 137 R HN 0.537 nan 8.270 nan 0.000 0.443 138 I N 2.415 122.956 120.570 -0.050 0.000 2.436 138 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 138 I C -0.382 175.707 176.117 -0.045 0.000 1.010 138 I CA -1.073 60.200 61.300 -0.046 0.000 1.098 138 I CB 2.317 40.290 38.000 -0.045 0.000 1.266 138 I HN 0.084 nan 8.210 nan 0.000 0.434 139 V N 5.524 125.414 119.914 -0.041 0.000 2.444 139 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 139 V C -0.421 175.653 176.094 -0.034 0.000 1.022 139 V CA -0.740 61.538 62.300 -0.038 0.000 0.850 139 V CB 1.661 33.464 31.823 -0.033 0.000 0.992 139 V HN 0.699 nan 8.190 nan 0.000 0.426 140 N N 4.995 123.673 118.700 -0.037 0.000 2.419 140 N HA 0.508 5.248 4.740 -0.000 0.000 0.277 140 N C -0.848 174.638 175.510 -0.040 0.000 1.006 140 N CA -0.772 52.255 53.050 -0.038 0.000 0.923 140 N CB 1.491 39.953 38.487 -0.042 0.000 1.140 140 N HN 0.437 nan 8.380 nan 0.000 0.488 141 I N 2.591 123.141 120.570 -0.033 0.000 2.322 141 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 141 I C 1.390 177.481 176.117 -0.043 0.000 1.060 141 I CA -0.086 61.198 61.300 -0.027 0.000 1.309 141 I CB -0.335 37.661 38.000 -0.007 0.000 1.415 141 I HN 0.689 nan 8.210 nan 0.000 0.492 142 T N 2.218 116.737 114.554 -0.057 0.000 2.124 142 T HA 0.585 4.935 4.350 -0.000 0.000 0.184 142 T C 0.365 175.028 174.700 -0.061 0.000 0.688 142 T CA -0.478 61.565 62.100 -0.095 0.000 1.680 142 T CB 1.196 69.998 68.868 -0.110 0.000 3.188 142 T HN 0.535 nan 8.240 nan 0.000 0.398 143 S N -1.667 113.997 115.700 -0.059 0.000 2.715 143 S HA 0.217 4.687 4.470 -0.000 0.000 0.290 143 S C 0.458 175.044 174.600 -0.023 0.000 1.008 143 S CA -0.057 58.142 58.200 -0.001 0.000 0.850 143 S CB 1.011 64.265 63.200 0.089 0.000 1.059 143 S HN 0.947 nan 8.310 nan 0.000 0.455 144 V N 4.488 124.394 119.914 -0.013 0.000 2.439 144 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 144 V C 2.046 178.052 176.094 -0.148 0.000 1.074 144 V CA 2.940 65.193 62.300 -0.079 0.000 1.076 144 V CB -0.582 31.166 31.823 -0.125 0.000 0.664 144 V HN 0.788 nan 8.190 nan 0.000 0.461 145 V N 0.729 120.614 119.914 -0.048 0.000 2.490 145 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 145 V C 2.701 178.749 176.094 -0.076 0.000 1.061 145 V CA 1.866 64.162 62.300 -0.006 0.000 1.064 145 V CB -1.581 30.357 31.823 0.192 0.000 0.670 145 V HN 0.659 nan 8.190 nan 0.000 0.461 146 G N -0.307 108.421 108.800 -0.121 0.000 2.469 146 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 146 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 146 G C 1.763 176.563 174.900 -0.168 0.000 1.136 146 G CA 1.423 46.438 45.100 -0.143 0.000 0.759 146 G HN 0.565 nan 8.290 nan 0.000 0.562 147 S N 0.091 115.622 115.700 -0.281 0.000 2.427 147 S HA 0.337 4.807 4.470 -0.000 0.000 0.224 147 S C 2.350 176.576 174.600 -0.622 0.000 1.047 147 S CA 0.665 58.557 58.200 -0.515 0.000 0.953 147 S CB 0.202 62.846 63.200 -0.926 0.000 0.824 147 S HN 0.520 nan 8.310 nan 0.000 0.502 148 A N 0.790 123.269 122.820 -0.567 0.000 2.252 148 A HA 0.610 4.929 4.320 -0.000 0.000 0.213 148 A C 1.125 178.638 177.584 -0.118 0.000 1.188 148 A CA 0.474 52.315 52.037 -0.326 0.000 0.863 148 A CB -0.586 18.267 19.000 -0.246 0.000 0.893 148 A HN 0.819 nan 8.150 nan 0.000 0.495 149 G N -0.621 108.123 108.800 -0.095 0.000 2.846 149 G HA2 0.007 3.967 3.960 -0.000 0.000 0.660 149 G HA3 0.007 3.967 3.960 -0.000 0.000 0.660 149 G C -0.691 174.223 174.900 0.024 0.000 1.464 149 G CA 0.011 45.102 45.100 -0.014 0.000 0.891 149 G HN 1.152 nan 8.290 nan 0.000 0.552 150 N N -0.224 118.510 118.700 0.056 0.000 2.666 150 N HA 0.556 5.295 4.740 -0.000 0.000 0.260 150 N C -2.933 172.619 175.510 0.070 0.000 1.077 150 N CA -0.949 52.146 53.050 0.075 0.000 1.026 150 N CB 1.895 40.444 38.487 0.103 0.000 1.653 150 N HN 0.443 nan 8.380 nan 0.000 0.533 151 P HA 0.189 nan 4.420 nan 0.000 0.264 151 P C 0.759 178.088 177.300 0.048 0.000 1.183 151 P CA 1.043 64.174 63.100 0.050 0.000 0.763 151 P CB 0.459 32.184 31.700 0.041 0.000 0.807 152 G N 2.356 111.186 108.800 0.049 0.000 2.217 152 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.246 152 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.246 152 G C 0.419 175.353 174.900 0.057 0.000 0.990 152 G CA -0.193 44.933 45.100 0.043 0.000 0.627 152 G HN 0.593 nan 8.290 nan 0.000 0.522 153 Q N 0.077 119.924 119.800 0.078 0.000 2.158 153 Q HA 0.468 4.808 4.340 -0.000 0.000 0.306 153 Q C 1.634 177.722 176.000 0.147 0.000 0.878 153 Q CA -0.013 55.858 55.803 0.112 0.000 1.136 153 Q CB 1.266 30.074 28.738 0.117 0.000 1.253 153 Q HN 0.335 nan 8.270 nan 0.000 0.441 154 V N 1.280 121.284 119.914 0.150 0.000 2.407 154 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 154 V C 2.072 178.305 176.094 0.230 0.000 1.055 154 V CA 2.296 64.710 62.300 0.191 0.000 1.049 154 V CB -0.412 31.540 31.823 0.214 0.000 0.662 154 V HN 0.591 nan 8.190 nan 0.000 0.455 155 N N -0.076 118.737 118.700 0.188 0.000 2.188 155 N HA -0.232 4.507 4.740 -0.000 0.000 0.184 155 N C 1.803 177.216 175.510 -0.161 0.000 1.018 155 N CA 1.851 54.813 53.050 -0.146 0.000 0.858 155 N CB -0.835 37.570 38.487 -0.137 0.000 0.989 155 N HN 0.523 nan 8.380 nan 0.000 0.426 156 Y N 0.970 121.198 120.300 -0.119 0.000 2.220 156 Y HA 0.181 4.730 4.550 -0.001 0.000 0.291 156 Y C 2.629 178.478 175.900 -0.084 0.000 1.129 156 Y CA 1.419 59.457 58.100 -0.103 0.000 1.161 156 Y CB -0.609 37.821 38.460 -0.051 0.000 0.997 156 Y HN 0.163 nan 8.280 nan 0.000 0.522 157 A N 0.302 123.145 122.820 0.040 0.000 1.883 157 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 157 A C 2.418 179.953 177.584 -0.082 0.000 1.186 157 A CA 2.087 54.107 52.037 -0.028 0.000 0.624 157 A CB -1.495 17.529 19.000 0.039 0.000 0.822 157 A HN 0.544 nan 8.150 nan 0.000 0.444 158 A N -0.246 122.544 122.820 -0.051 0.000 1.902 158 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 158 A C 2.519 180.017 177.584 -0.144 0.000 1.181 158 A CA 2.160 54.169 52.037 -0.046 0.000 0.623 158 A CB -1.046 17.993 19.000 0.064 0.000 0.818 158 A HN 1.054 nan 8.150 nan 0.000 0.443 159 A N -0.190 122.478 122.820 -0.254 0.000 1.858 159 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 159 A C 2.115 179.554 177.584 -0.241 0.000 1.190 159 A CA 1.867 53.743 52.037 -0.267 0.000 0.617 159 A CB -0.384 18.422 19.000 -0.324 0.000 0.827 159 A HN 0.347 nan 8.150 nan 0.000 0.443 160 K N -0.051 120.154 120.400 -0.325 0.000 2.026 160 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 160 K C 2.267 178.764 176.600 -0.173 0.000 1.048 160 K CA 1.388 57.501 56.287 -0.291 0.000 0.929 160 K CB -1.018 31.241 32.500 -0.402 0.000 0.713 160 K HN 0.448 nan 8.250 nan 0.000 0.439 161 A N 1.133 123.868 122.820 -0.142 0.000 1.940 161 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 161 A C 2.490 180.033 177.584 -0.068 0.000 1.176 161 A CA 2.122 54.106 52.037 -0.089 0.000 0.631 161 A CB -1.117 17.843 19.000 -0.066 0.000 0.814 161 A HN 0.394 nan 8.150 nan 0.000 0.446 162 G N -0.663 108.092 108.800 -0.076 0.000 2.422 162 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.218 162 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.218 162 G C 1.487 176.355 174.900 -0.053 0.000 1.146 162 G CA 1.172 46.238 45.100 -0.058 0.000 0.769 162 G HN 0.321 nan 8.290 nan 0.000 0.547 163 V N 1.490 121.360 119.914 -0.073 0.000 2.343 163 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 163 V C 3.314 179.382 176.094 -0.043 0.000 1.051 163 V CA 1.977 64.245 62.300 -0.054 0.000 1.036 163 V CB -0.775 31.002 31.823 -0.077 0.000 0.654 163 V HN 0.469 nan 8.190 nan 0.000 0.451 164 A N 0.399 123.186 122.820 -0.054 0.000 1.933 164 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 164 A C 2.387 179.957 177.584 -0.024 0.000 1.175 164 A CA 1.911 53.923 52.037 -0.041 0.000 0.628 164 A CB -1.070 17.904 19.000 -0.042 0.000 0.814 164 A HN 0.532 nan 8.150 nan 0.000 0.444 165 G N -0.928 107.858 108.800 -0.022 0.000 2.394 165 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 165 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 165 G C 1.632 176.528 174.900 -0.006 0.000 1.165 165 G CA 1.030 46.122 45.100 -0.013 0.000 0.784 165 G HN 0.463 nan 8.290 nan 0.000 0.535 166 M N 0.717 120.316 119.600 -0.002 0.000 2.108 166 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 166 M C 2.560 178.875 176.300 0.025 0.000 1.066 166 M CA 1.997 57.311 55.300 0.024 0.000 1.107 166 M CB -0.410 32.221 32.600 0.051 0.000 1.356 166 M HN 0.224 nan 8.290 nan 0.000 0.406 167 T N 0.539 115.097 114.554 0.006 0.000 2.746 167 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 167 T C 1.731 176.426 174.700 -0.008 0.000 1.039 167 T CA 1.530 63.627 62.100 -0.005 0.000 1.142 167 T CB -0.294 68.561 68.868 -0.020 0.000 0.866 167 T HN 0.484 nan 8.240 nan 0.000 0.444 168 R N 0.904 121.399 120.500 -0.008 0.000 2.073 168 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 168 R C 2.847 179.144 176.300 -0.005 0.000 1.134 168 R CA 1.344 57.438 56.100 -0.010 0.000 0.952 168 R CB -0.512 29.784 30.300 -0.006 0.000 0.850 168 R HN 0.364 nan 8.270 nan 0.000 0.433 169 A N 1.214 124.036 122.820 0.004 0.000 1.877 169 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 169 A C 2.096 179.690 177.584 0.015 0.000 1.186 169 A CA 1.032 53.075 52.037 0.010 0.000 0.620 169 A CB -0.489 18.520 19.000 0.015 0.000 0.822 169 A HN 0.178 nan 8.150 nan 0.000 0.443 170 L N -0.213 121.024 121.223 0.024 0.000 2.017 170 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 170 L C 2.827 179.697 176.870 -0.001 0.000 1.073 170 L CA 2.059 56.912 54.840 0.022 0.000 0.745 170 L CB -0.874 41.203 42.059 0.029 0.000 0.894 170 L HN 0.383 nan 8.230 nan 0.000 0.432 171 A N -0.572 122.241 122.820 -0.012 0.000 1.917 171 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 171 A C 2.419 179.987 177.584 -0.027 0.000 1.182 171 A CA 2.076 54.096 52.037 -0.028 0.000 0.633 171 A CB -0.576 18.401 19.000 -0.039 0.000 0.819 171 A HN 0.490 nan 8.150 nan 0.000 0.448 172 R N -0.636 119.853 120.500 -0.018 0.000 2.081 172 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 172 R C 2.190 178.485 176.300 -0.008 0.000 1.131 172 R CA 1.532 57.623 56.100 -0.015 0.000 0.960 172 R CB -0.319 29.975 30.300 -0.010 0.000 0.856 172 R HN 0.684 nan 8.270 nan 0.000 0.436 173 E N 0.579 120.778 120.200 -0.001 0.000 2.072 173 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 173 E C 1.794 178.393 176.600 -0.002 0.000 0.985 173 E CA 1.281 57.684 56.400 0.004 0.000 0.801 173 E CB 0.059 29.768 29.700 0.015 0.000 0.750 173 E HN 0.459 nan 8.360 nan 0.000 0.452 174 I N -3.366 117.199 120.570 -0.008 0.000 3.976 174 I HA 0.340 4.510 4.170 -0.000 0.000 0.337 174 I C 1.682 177.788 176.117 -0.018 0.000 1.359 174 I CA 0.024 61.316 61.300 -0.013 0.000 1.098 174 I CB 0.397 38.386 38.000 -0.017 0.000 1.027 174 I HN -0.103 nan 8.210 nan 0.000 0.394 175 G N 2.010 110.798 108.800 -0.021 0.000 2.418 175 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 175 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 175 G C 1.705 176.595 174.900 -0.018 0.000 1.158 175 G CA 1.136 46.218 45.100 -0.029 0.000 0.771 175 G HN 0.574 nan 8.290 nan 0.000 0.545 176 S N 0.150 115.843 115.700 -0.010 0.000 2.500 176 S HA 0.055 4.525 4.470 -0.000 0.000 0.239 176 S C 2.136 176.736 174.600 -0.000 0.000 0.989 176 S CA 1.558 59.757 58.200 -0.002 0.000 0.951 176 S CB -0.235 62.965 63.200 0.000 0.000 0.759 176 S HN 0.589 nan 8.310 nan 0.000 0.523 177 R N 0.489 120.986 120.500 -0.005 0.000 2.334 177 R HA 0.607 4.947 4.340 -0.000 0.000 0.216 177 R C 1.753 178.049 176.300 -0.006 0.000 0.905 177 R CA 0.829 56.926 56.100 -0.005 0.000 1.064 177 R CB -1.528 28.767 30.300 -0.008 0.000 1.046 177 R HN 1.320 nan 8.270 nan 0.000 0.508 178 G N -0.106 108.691 108.800 -0.006 0.000 2.195 178 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 178 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 178 G C 0.245 175.135 174.900 -0.016 0.000 0.984 178 G CA 0.150 45.247 45.100 -0.005 0.000 0.633 178 G HN 0.510 nan 8.290 nan 0.000 0.525 179 I N 2.548 123.104 120.570 -0.023 0.000 2.496 179 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 179 I C 1.170 177.263 176.117 -0.041 0.000 1.080 179 I CA 0.413 61.694 61.300 -0.032 0.000 1.404 179 I CB 1.322 39.303 38.000 -0.031 0.000 1.403 179 I HN 0.275 nan 8.210 nan 0.000 0.539 180 T N 3.620 118.144 114.554 -0.049 0.000 2.867 180 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 180 T C -0.490 174.176 174.700 -0.056 0.000 1.000 180 T CA -0.736 61.328 62.100 -0.060 0.000 1.042 180 T CB 1.485 70.308 68.868 -0.074 0.000 0.973 180 T HN 0.247 nan 8.240 nan 0.000 0.465 181 V N 3.895 123.777 119.914 -0.053 0.000 2.483 181 V HA 0.597 4.716 4.120 -0.000 0.000 0.297 181 V C -0.592 175.473 176.094 -0.048 0.000 1.027 181 V CA -0.920 61.352 62.300 -0.046 0.000 0.855 181 V CB 1.343 33.145 31.823 -0.035 0.000 0.995 181 V HN 0.964 nan 8.190 nan 0.000 0.424 182 N N 1.683 120.353 118.700 -0.049 0.000 2.416 182 N HA 0.586 5.325 4.740 -0.000 0.000 0.276 182 N C -1.376 174.105 175.510 -0.049 0.000 1.261 182 N CA -0.341 52.680 53.050 -0.049 0.000 0.790 182 N CB 2.327 40.783 38.487 -0.051 0.000 1.554 182 N HN 0.576 nan 8.380 nan 0.000 0.481 183 C N 0.678 119.944 119.300 -0.058 0.000 2.397 183 C HA 0.663 5.123 4.460 -0.000 0.000 0.343 183 C C 0.241 175.186 174.990 -0.075 0.000 1.188 183 C CA -0.547 58.430 59.018 -0.068 0.000 1.992 183 C CB 1.236 28.924 27.740 -0.087 0.000 2.358 183 C HN 0.353 nan 8.230 nan 0.000 0.518 184 V N 2.407 122.285 119.914 -0.061 0.000 2.409 184 V HA 0.662 4.782 4.120 -0.000 0.000 0.291 184 V C 0.173 176.230 176.094 -0.061 0.000 1.020 184 V CA -0.236 62.033 62.300 -0.053 0.000 0.848 184 V CB 1.481 33.299 31.823 -0.009 0.000 0.990 184 V HN 1.026 nan 8.190 nan 0.000 0.430 185 A N 7.493 130.260 122.820 -0.088 0.000 2.394 185 A HA 0.797 5.117 4.320 -0.000 0.000 0.333 185 A C -2.690 174.911 177.584 0.028 0.000 1.397 185 A CA -1.650 50.361 52.037 -0.045 0.000 0.884 185 A CB 0.406 19.360 19.000 -0.077 0.000 1.147 185 A HN 0.593 nan 8.150 nan 0.000 0.505 186 P HA 0.237 nan 4.420 nan 0.000 0.269 186 P C 0.928 178.237 177.300 0.015 0.000 1.209 186 P CA 0.321 63.445 63.100 0.039 0.000 0.776 186 P CB 1.163 32.892 31.700 0.048 0.000 0.876 187 G N 1.445 110.234 108.800 -0.018 0.000 3.086 187 G HA2 0.242 4.202 3.960 -0.000 0.000 0.159 187 G HA3 0.242 4.202 3.960 -0.000 0.000 0.159 187 G C -0.795 174.032 174.900 -0.122 0.000 1.654 187 G CA -0.288 44.705 45.100 -0.178 0.000 1.078 187 G HN 0.314 nan 8.290 nan 0.000 0.558 188 F N 0.932 120.915 119.950 0.054 0.000 2.444 188 F HA 0.435 4.961 4.527 -0.001 0.000 0.360 188 F C 0.323 176.143 175.800 0.033 0.000 1.106 188 F CA -0.994 57.028 58.000 0.037 0.000 1.170 188 F CB 0.782 39.799 39.000 0.028 0.000 1.113 188 F HN -0.139 nan 8.300 nan 0.000 0.521 189 I N 2.410 123.107 120.570 0.210 0.000 2.493 189 I HA 0.139 4.309 4.170 -0.000 0.000 0.298 189 I C -0.200 175.973 176.117 0.094 0.000 0.998 189 I CA -0.908 60.465 61.300 0.122 0.000 1.137 189 I CB 1.664 39.717 38.000 0.087 0.000 1.310 189 I HN 0.391 nan 8.210 nan 0.000 0.445 190 D N 4.613 125.053 120.400 0.067 0.000 2.338 190 D HA 0.302 4.942 4.640 -0.000 0.000 0.255 190 D C 0.066 176.382 176.300 0.027 0.000 1.237 190 D CA 0.292 54.315 54.000 0.040 0.000 0.883 190 D CB 0.608 41.427 40.800 0.031 0.000 1.087 190 D HN 0.711 nan 8.370 nan 0.000 0.485 191 T N -0.909 113.656 114.554 0.019 0.000 2.724 191 T HA 0.496 4.846 4.350 -0.000 0.000 0.274 191 T C 1.205 175.904 174.700 -0.002 0.000 0.984 191 T CA -0.146 61.959 62.100 0.008 0.000 1.024 191 T CB 0.517 69.390 68.868 0.009 0.000 1.320 191 T HN 0.088 nan 8.240 nan 0.000 0.555 192 D N -0.719 119.677 120.400 -0.007 0.000 2.310 192 D HA 0.177 4.817 4.640 -0.000 0.000 0.212 192 D C 2.286 178.576 176.300 -0.015 0.000 0.965 192 D CA 1.991 55.984 54.000 -0.012 0.000 0.879 192 D CB -0.710 40.082 40.800 -0.013 0.000 0.921 192 D HN 0.814 nan 8.370 nan 0.000 0.510 193 M N -0.391 119.200 119.600 -0.014 0.000 2.193 193 M HA 0.329 4.809 4.480 -0.000 0.000 0.265 193 M C 2.817 179.101 176.300 -0.028 0.000 1.071 193 M CA 2.541 57.828 55.300 -0.022 0.000 1.140 193 M CB -1.717 30.871 32.600 -0.021 0.000 1.369 193 M HN 0.518 nan 8.290 nan 0.000 0.423 194 T N 0.098 114.641 114.554 -0.019 0.000 2.937 194 T HA 0.427 4.777 4.350 -0.000 0.000 0.260 194 T C 1.528 176.209 174.700 -0.032 0.000 1.051 194 T CA 2.092 64.174 62.100 -0.031 0.000 1.141 194 T CB -0.630 68.233 68.868 -0.009 0.000 0.879 194 T HN 0.928 nan 8.240 nan 0.000 0.459 201 Q N -0.343 119.431 119.800 -0.044 0.000 2.046 201 Q HA 0.018 4.357 4.340 -0.000 0.000 0.200 201 Q C 2.620 178.569 176.000 -0.085 0.000 0.975 201 Q CA 3.875 59.640 55.803 -0.064 0.000 0.836 201 Q CB -1.382 27.319 28.738 -0.062 0.000 0.896 201 Q HN 1.372 nan 8.270 nan 0.000 0.428 202 Q N -0.304 119.455 119.800 -0.069 0.000 2.119 202 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 202 Q C 2.524 178.492 176.000 -0.054 0.000 0.972 202 Q CA 2.938 58.699 55.803 -0.070 0.000 0.847 202 Q CB -1.738 26.973 28.738 -0.044 0.000 0.903 202 Q HN 0.956 nan 8.270 nan 0.000 0.433 203 T N 0.524 115.055 114.554 -0.037 0.000 2.746 203 T HA 0.165 4.514 4.350 -0.000 0.000 0.267 203 T C 2.357 177.043 174.700 -0.023 0.000 1.039 203 T CA 3.121 65.207 62.100 -0.022 0.000 1.142 203 T CB -0.657 68.201 68.868 -0.016 0.000 0.866 203 T HN 0.882 nan 8.240 nan 0.000 0.444 204 A N 1.119 123.917 122.820 -0.038 0.000 1.865 204 A HA 0.240 4.559 4.320 -0.000 0.000 0.217 204 A C 2.945 180.505 177.584 -0.039 0.000 1.191 204 A CA 3.162 55.178 52.037 -0.035 0.000 0.623 204 A CB -1.355 17.615 19.000 -0.049 0.000 0.826 204 A HN 1.218 nan 8.150 nan 0.000 0.444 205 L N -0.436 120.724 121.223 -0.106 0.000 2.043 205 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 205 L C 2.488 179.375 176.870 0.029 0.000 1.075 205 L CA 3.136 57.877 54.840 -0.164 0.000 0.752 205 L CB -1.801 40.017 42.059 -0.400 0.000 0.891 205 L HN 0.588 nan 8.230 nan 0.000 0.432 206 K N -0.829 119.585 120.400 0.024 0.000 2.147 206 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 206 K C 2.210 178.850 176.600 0.068 0.000 1.049 206 K CA 1.535 57.860 56.287 0.063 0.000 0.936 206 K CB -0.424 32.097 32.500 0.035 0.000 0.722 206 K HN 0.651 nan 8.250 nan 0.000 0.446 207 T N 1.675 116.260 114.554 0.050 0.000 2.849 207 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 207 T C 1.532 176.273 174.700 0.069 0.000 1.066 207 T CA 1.195 63.324 62.100 0.048 0.000 1.130 207 T CB -0.090 68.798 68.868 0.034 0.000 0.864 207 T HN 0.329 nan 8.240 nan 0.000 0.481 208 Q N -0.019 119.845 119.800 0.107 0.000 2.436 208 Q HA 0.127 4.467 4.340 -0.000 0.000 0.209 208 Q C 0.251 176.320 176.000 0.115 0.000 0.965 208 Q CA 0.568 56.452 55.803 0.134 0.000 0.910 208 Q CB -0.005 28.875 28.738 0.236 0.000 0.980 208 Q HN 0.516 nan 8.270 nan 0.000 0.491 209 I N 1.208 121.845 120.570 0.111 0.000 2.354 209 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 209 I C -1.924 174.225 176.117 0.054 0.000 1.007 209 I CA -2.267 59.086 61.300 0.088 0.000 1.167 209 I CB 1.524 39.595 38.000 0.118 0.000 1.320 209 I HN -0.210 nan 8.210 nan 0.000 0.458 210 P HA -0.163 nan 4.420 nan 0.000 0.216 210 P C 1.711 179.024 177.300 0.021 0.000 1.153 210 P CA 1.385 64.497 63.100 0.020 0.000 0.858 210 P CB 0.265 31.968 31.700 0.005 0.000 0.789 211 L N -2.626 118.611 121.223 0.024 0.000 2.456 211 L HA -0.018 4.321 4.340 -0.000 0.000 0.224 211 L C 1.578 178.465 176.870 0.029 0.000 1.148 211 L CA 1.141 55.995 54.840 0.023 0.000 0.825 211 L CB -1.107 40.967 42.059 0.025 0.000 0.937 211 L HN 0.203 nan 8.230 nan 0.000 0.450 212 G N 0.942 109.764 108.800 0.037 0.000 2.141 212 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 212 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 212 G C 0.258 175.183 174.900 0.041 0.000 0.982 212 G CA 0.371 45.493 45.100 0.037 0.000 0.662 212 G HN 0.535 nan 8.290 nan 0.000 0.527 213 R N -1.178 119.353 120.500 0.053 0.000 2.716 213 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 213 R C -0.716 175.630 176.300 0.077 0.000 1.028 213 R CA -1.219 54.913 56.100 0.053 0.000 0.883 213 R CB 0.784 31.108 30.300 0.040 0.000 1.250 213 R HN 0.161 nan 8.270 nan 0.000 0.465 214 L N 1.067 122.336 121.223 0.077 0.000 2.439 214 L HA 0.431 4.770 4.340 -0.000 0.000 0.261 214 L C 1.125 178.045 176.870 0.084 0.000 1.153 214 L CA -0.242 54.661 54.840 0.105 0.000 0.808 214 L CB 1.013 43.126 42.059 0.091 0.000 1.126 214 L HN 0.922 nan 8.230 nan 0.000 0.460 215 G N 0.427 109.283 108.800 0.093 0.000 2.580 215 G HA2 0.411 4.371 3.960 -0.000 0.000 0.278 215 G HA3 0.411 4.371 3.960 -0.000 0.000 0.278 215 G C -0.355 174.583 174.900 0.064 0.000 1.212 215 G CA -0.293 44.850 45.100 0.072 0.000 0.939 215 G HN 0.657 nan 8.290 nan 0.000 0.513 216 S N -0.314 115.420 115.700 0.057 0.000 2.621 216 S HA 0.547 5.017 4.470 -0.000 0.000 0.302 216 S C -1.941 172.683 174.600 0.040 0.000 1.093 216 S CA -1.254 56.974 58.200 0.047 0.000 1.017 216 S CB 2.549 65.777 63.200 0.047 0.000 1.077 216 S HN 0.184 nan 8.310 nan 0.000 0.517 217 P HA -0.097 nan 4.420 nan 0.000 0.216 217 P C 0.855 178.151 177.300 -0.007 0.000 1.150 217 P CA 1.307 64.411 63.100 0.007 0.000 0.843 217 P CB 0.004 31.699 31.700 -0.007 0.000 0.787 218 E N -0.723 119.476 120.200 -0.002 0.000 2.153 218 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 218 E C 1.714 178.349 176.600 0.058 0.000 0.988 218 E CA 0.997 57.379 56.400 -0.030 0.000 0.811 218 E CB -0.941 28.777 29.700 0.030 0.000 0.746 218 E HN 0.302 nan 8.360 nan 0.000 0.466 219 D N 0.173 120.634 120.400 0.101 0.000 2.123 219 D HA -0.149 4.490 4.640 -0.000 0.000 0.196 219 D C 1.780 178.138 176.300 0.096 0.000 0.992 219 D CA 0.890 54.963 54.000 0.123 0.000 0.833 219 D CB -0.049 40.803 40.800 0.086 0.000 0.954 219 D HN 0.151 nan 8.370 nan 0.000 0.455 220 I N 1.288 121.891 120.570 0.054 0.000 2.202 220 I HA -0.149 4.020 4.170 -0.000 0.000 0.242 220 I C 2.585 178.716 176.117 0.024 0.000 1.091 220 I CA 0.568 61.892 61.300 0.040 0.000 1.368 220 I CB -1.555 36.461 38.000 0.027 0.000 1.058 220 I HN -0.132 nan 8.210 nan 0.000 0.410 221 A N 0.312 123.113 122.820 -0.031 0.000 1.940 221 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 221 A C 2.201 179.736 177.584 -0.082 0.000 1.176 221 A CA 1.509 53.493 52.037 -0.088 0.000 0.631 221 A CB -0.948 17.947 19.000 -0.176 0.000 0.814 221 A HN 0.445 nan 8.150 nan 0.000 0.446 222 H N -0.561 118.538 119.070 0.048 0.000 2.389 222 H HA 0.026 4.581 4.556 -0.000 0.000 0.299 222 H C 2.554 177.940 175.328 0.097 0.000 1.081 222 H CA 1.305 57.390 56.048 0.061 0.000 1.345 222 H CB -0.436 29.350 29.762 0.041 0.000 1.393 222 H HN 0.535 nan 8.280 nan 0.000 0.520 223 A N 0.666 123.603 122.820 0.195 0.000 1.898 223 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 223 A C 2.817 180.510 177.584 0.182 0.000 1.181 223 A CA 1.470 53.622 52.037 0.191 0.000 0.620 223 A CB -0.790 18.287 19.000 0.129 0.000 0.819 223 A HN 0.201 nan 8.150 nan 0.000 0.442 224 V N -0.140 119.835 119.914 0.101 0.000 2.343 224 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 224 V C 3.040 179.167 176.094 0.055 0.000 1.051 224 V CA 1.911 64.243 62.300 0.054 0.000 1.036 224 V CB -1.189 30.646 31.823 0.019 0.000 0.654 224 V HN 0.605 nan 8.190 nan 0.000 0.451 225 A N -0.454 122.416 122.820 0.083 0.000 1.972 225 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 225 A C 2.087 179.741 177.584 0.117 0.000 1.169 225 A CA 1.873 53.960 52.037 0.083 0.000 0.635 225 A CB -0.651 18.410 19.000 0.102 0.000 0.810 225 A HN 0.546 nan 8.150 nan 0.000 0.446 226 F N 0.702 120.680 119.950 0.047 0.000 2.075 226 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 226 F C 1.813 177.629 175.800 0.025 0.000 1.113 226 F CA 1.668 59.692 58.000 0.039 0.000 1.218 226 F CB -0.500 38.525 39.000 0.042 0.000 0.984 226 F HN 0.132 nan 8.300 nan 0.000 0.472 227 L N 0.132 121.197 121.223 -0.262 0.000 2.093 227 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 227 L C 2.710 179.428 176.870 -0.253 0.000 1.085 227 L CA 1.085 55.703 54.840 -0.370 0.000 0.755 227 L CB -1.148 40.828 42.059 -0.138 0.000 0.904 227 L HN 0.268 nan 8.230 nan 0.000 0.435 228 A N -0.227 122.510 122.820 -0.138 0.000 2.121 228 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 228 A C 1.465 178.990 177.584 -0.098 0.000 1.154 228 A CA 0.859 52.840 52.037 -0.094 0.000 0.679 228 A CB -0.545 18.426 19.000 -0.048 0.000 0.795 228 A HN 0.479 nan 8.150 nan 0.000 0.458 229 S N -0.764 114.860 115.700 -0.127 0.000 2.592 229 S HA 0.338 4.808 4.470 -0.000 0.000 0.271 229 S C -1.713 172.833 174.600 -0.089 0.000 1.326 229 S CA -0.918 57.236 58.200 -0.078 0.000 1.024 229 S CB 0.748 63.926 63.200 -0.036 0.000 0.921 229 S HN 0.061 nan 8.310 nan 0.000 0.527 230 P HA -0.097 nan 4.420 nan 0.000 0.220 230 P C 0.966 178.246 177.300 -0.033 0.000 1.144 230 P CA 1.112 64.191 63.100 -0.035 0.000 0.800 230 P CB -0.007 31.685 31.700 -0.014 0.000 0.772 231 Q N -1.211 118.571 119.800 -0.030 0.000 2.378 231 Q HA 0.117 4.457 4.340 -0.000 0.000 0.205 231 Q C 1.647 177.624 176.000 -0.038 0.000 0.954 231 Q CA 0.965 56.772 55.803 0.006 0.000 0.901 231 Q CB -0.662 28.122 28.738 0.076 0.000 0.981 231 Q HN 0.156 nan 8.270 nan 0.000 0.483 232 A N -0.181 122.514 122.820 -0.207 0.000 2.507 232 A HA 0.402 4.722 4.320 -0.000 0.000 0.270 232 A C 1.599 179.098 177.584 -0.142 0.000 1.318 232 A CA 0.267 52.106 52.037 -0.330 0.000 0.924 232 A CB -0.356 18.124 19.000 -0.865 0.000 1.061 232 A HN 0.325 nan 8.150 nan 0.000 0.516 233 G N -1.817 106.956 108.800 -0.046 0.000 2.625 233 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 233 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 233 G C 0.919 175.869 174.900 0.085 0.000 1.132 233 G CA 0.787 45.889 45.100 0.003 0.000 0.782 233 G HN 0.560 nan 8.290 nan 0.000 0.538 234 Y N 0.432 120.708 120.300 -0.040 0.000 2.458 234 Y HA 0.461 5.011 4.550 -0.000 0.000 0.256 234 Y C 0.691 176.582 175.900 -0.015 0.000 1.159 234 Y CA -1.390 56.699 58.100 -0.018 0.000 1.261 234 Y CB 0.293 38.753 38.460 0.000 0.000 1.119 234 Y HN -0.034 nan 8.280 nan 0.000 0.524 235 I N 0.724 121.279 120.570 -0.024 0.000 2.315 235 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 235 I C 0.045 176.101 176.117 -0.101 0.000 1.006 235 I CA -0.109 61.154 61.300 -0.060 0.000 1.265 235 I CB 1.321 39.308 38.000 -0.021 0.000 1.387 235 I HN -0.108 nan 8.210 nan 0.000 0.475 236 T N 3.551 118.033 114.554 -0.120 0.000 2.923 236 T HA 0.535 4.885 4.350 -0.000 0.000 0.311 236 T C 0.378 175.031 174.700 -0.078 0.000 1.183 236 T CA 0.295 62.335 62.100 -0.099 0.000 1.020 236 T CB 1.502 70.302 68.868 -0.113 0.000 1.165 236 T HN 0.934 nan 8.240 nan 0.000 0.482 237 G N 2.156 110.922 108.800 -0.057 0.000 2.148 237 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 237 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 237 G C 0.317 175.198 174.900 -0.031 0.000 0.981 237 G CA 0.712 45.787 45.100 -0.042 0.000 0.670 237 G HN 0.972 nan 8.290 nan 0.000 0.528 238 T N -0.458 114.076 114.554 -0.032 0.000 2.937 238 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 238 T C 0.109 174.784 174.700 -0.041 0.000 1.012 238 T CA 0.569 62.658 62.100 -0.019 0.000 0.997 238 T CB 1.358 70.225 68.868 -0.001 0.000 1.136 238 T HN 0.165 nan 8.240 nan 0.000 0.551 239 T N 2.987 117.506 114.554 -0.059 0.000 2.792 239 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 239 T C -1.053 173.529 174.700 -0.197 0.000 0.990 239 T CA -0.460 61.538 62.100 -0.170 0.000 0.960 239 T CB 0.940 69.646 68.868 -0.270 0.000 0.939 239 T HN 0.363 nan 8.240 nan 0.000 0.439 240 L N 5.614 126.738 121.223 -0.164 0.000 2.259 240 L HA 0.346 4.686 4.340 -0.000 0.000 0.288 240 L C -0.252 176.536 176.870 -0.136 0.000 1.051 240 L CA -0.380 54.417 54.840 -0.072 0.000 0.824 240 L CB -0.104 41.974 42.059 0.032 0.000 1.206 240 L HN 0.624 nan 8.230 nan 0.000 0.429 241 H N 4.809 123.921 119.070 0.069 0.000 2.767 241 H HA 0.308 4.864 4.556 -0.000 0.000 0.316 241 H C -0.625 174.733 175.328 0.050 0.000 1.059 241 H CA -0.171 55.919 56.048 0.071 0.000 1.461 241 H CB 1.356 31.182 29.762 0.107 0.000 1.475 241 H HN 0.365 nan 8.280 nan 0.000 0.531 242 V N 4.867 124.867 119.914 0.143 0.000 2.313 242 V HA 0.039 4.159 4.120 -0.000 0.000 0.262 242 V C 0.276 176.418 176.094 0.080 0.000 1.011 242 V CA -0.634 61.722 62.300 0.093 0.000 0.858 242 V CB 0.161 32.026 31.823 0.069 0.000 1.104 242 V HN 0.791 nan 8.190 nan 0.000 0.456 243 N N 1.083 119.829 118.700 0.077 0.000 2.142 243 N HA 0.224 4.963 4.740 -0.000 0.000 0.233 243 N C 1.067 176.591 175.510 0.023 0.000 1.335 243 N CA 0.325 53.396 53.050 0.036 0.000 0.837 243 N CB 0.872 39.380 38.487 0.035 0.000 1.238 243 N HN 0.591 nan 8.380 nan 0.000 0.501 244 G N -0.443 108.377 108.800 0.034 0.000 2.155 244 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.257 244 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.257 244 G C 0.973 175.883 174.900 0.017 0.000 0.983 244 G CA 0.700 45.818 45.100 0.030 0.000 0.676 244 G HN 1.547 nan 8.290 nan 0.000 0.528 245 G N -1.188 107.615 108.800 0.004 0.000 2.176 245 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.232 245 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.232 245 G C 1.105 175.992 174.900 -0.022 0.000 0.986 245 G CA 1.310 46.398 45.100 -0.020 0.000 0.643 245 G HN 1.288 nan 8.290 nan 0.000 0.522 246 M N -0.955 118.643 119.600 -0.003 0.000 2.149 246 M HA 0.283 4.762 4.480 -0.000 0.000 0.261 246 M C 0.668 177.000 176.300 0.052 0.000 1.064 246 M CA 1.401 56.705 55.300 0.007 0.000 1.102 246 M CB 0.028 32.596 32.600 -0.053 0.000 1.369 246 M HN 0.450 nan 8.290 nan 0.000 0.408 247 F N 0.911 120.780 119.950 -0.134 0.000 2.539 247 F HA 0.531 5.058 4.527 -0.001 0.000 0.318 247 F C -1.413 174.246 175.800 -0.235 0.000 1.135 247 F CA -1.024 56.869 58.000 -0.179 0.000 0.915 247 F CB 1.382 40.248 39.000 -0.222 0.000 1.176 247 F HN -0.144 nan 8.300 nan 0.000 0.440 248 M N 5.785 124.797 119.600 -0.980 0.000 2.321 248 M HA 0.541 5.021 4.480 -0.000 0.000 0.315 248 M C -0.830 174.909 176.300 -0.935 0.000 1.052 248 M CA -0.438 54.448 55.300 -0.690 0.000 0.936 248 M CB 2.251 34.628 32.600 -0.371 0.000 1.639 248 M HN 0.739 nan 8.290 nan 0.000 0.433 249 S N 0.000 115.349 115.700 -0.585 0.000 2.498 249 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 249 S CA 0.000 57.985 58.200 -0.359 0.000 1.107 249 S CB 0.000 63.097 63.200 -0.171 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517