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 1xgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTEKLMKAG EIAKKVREKA IKLARPGMLL LELAESIEKM IMELGGKPAF DATA SEQUENCE PVNLSINEIA AHYTPYKGDT TVLKEGDYLK IDVGVHIDGF IADTAVTVRV DATA SEQUENCE GMEEDELMEA AKEALNAAIS VARAGVEIKE LGKAIENEIR KRGFKPIVNL DATA SEQUENCE SGHKIERYKL HAGISIPNIY RPHDNYVLKE GDVFAIEPFA TIGAGQVIEV DATA SEQUENCE PPTLIYMYVR DVPVRVAQAR FLLAKIKREY GTLPFAYRWL QNDMPEGQLK DATA SEQUENCE LALKTLEKAG AIYGYPVLKE IRNGIVAQFE HTIIVEKDSV IVTTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.127 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 1.409 121.644 120.400 -0.275 0.000 3.134 2 D HA 0.231 4.871 4.640 0.001 0.000 0.248 2 D C 1.170 177.126 176.300 -0.574 0.000 1.273 2 D CA 0.740 54.505 54.000 -0.391 0.000 0.904 2 D CB 0.353 40.970 40.800 -0.306 0.000 1.089 2 D HN 0.803 nan 8.370 nan 0.000 0.478 3 T N -1.767 112.558 114.554 -0.383 0.000 2.778 3 T HA -0.304 4.047 4.350 0.001 0.000 0.269 3 T C 1.770 176.333 174.700 -0.228 0.000 1.050 3 T CA 1.023 62.949 62.100 -0.290 0.000 1.137 3 T CB -0.097 68.674 68.868 -0.161 0.000 0.860 3 T HN 0.339 nan 8.240 nan 0.000 0.468 4 E N 2.684 122.769 120.200 -0.193 0.000 2.048 4 E HA -0.271 4.079 4.350 0.001 0.000 0.202 4 E C 2.056 178.578 176.600 -0.131 0.000 1.021 4 E CA 1.673 57.995 56.400 -0.131 0.000 0.825 4 E CB -0.563 29.073 29.700 -0.107 0.000 0.756 4 E HN 0.615 nan 8.360 nan 0.000 0.454 5 K N 1.085 121.380 120.400 -0.175 0.000 2.002 5 K HA -0.044 4.276 4.320 0.001 0.000 0.209 5 K C 2.571 179.103 176.600 -0.113 0.000 1.048 5 K CA 1.212 57.423 56.287 -0.125 0.000 0.930 5 K CB -0.468 31.956 32.500 -0.126 0.000 0.714 5 K HN 0.052 nan 8.250 nan 0.000 0.438 6 L N 1.117 122.204 121.223 -0.227 0.000 2.030 6 L HA -0.340 4.001 4.340 0.001 0.000 0.222 6 L C 2.628 179.475 176.870 -0.038 0.000 1.082 6 L CA 1.595 56.365 54.840 -0.116 0.000 0.785 6 L CB -0.176 41.759 42.059 -0.207 0.000 0.895 6 L HN 0.341 nan 8.230 nan 0.000 0.439 7 M N -0.585 118.976 119.600 -0.064 0.000 2.089 7 M HA -0.333 4.148 4.480 0.001 0.000 0.257 7 M C 2.250 178.542 176.300 -0.013 0.000 1.071 7 M CA 2.313 57.595 55.300 -0.031 0.000 1.096 7 M CB -0.168 32.407 32.600 -0.041 0.000 1.330 7 M HN 0.100 nan 8.290 nan 0.000 0.403 8 K N 0.519 120.907 120.400 -0.021 0.000 2.059 8 K HA -0.177 4.143 4.320 0.001 0.000 0.212 8 K C 1.688 178.288 176.600 0.001 0.000 1.050 8 K CA 2.165 58.445 56.287 -0.011 0.000 0.927 8 K CB -0.875 31.616 32.500 -0.015 0.000 0.714 8 K HN 0.447 nan 8.250 nan 0.000 0.447 9 A N -0.264 122.563 122.820 0.012 0.000 1.940 9 A HA -0.180 4.140 4.320 0.001 0.000 0.221 9 A C 2.435 180.036 177.584 0.028 0.000 1.190 9 A CA 2.402 54.456 52.037 0.028 0.000 0.647 9 A CB -1.439 17.604 19.000 0.071 0.000 0.821 9 A HN 0.532 nan 8.150 nan 0.000 0.457 10 G N -1.163 107.654 108.800 0.028 0.000 2.430 10 G HA2 -0.105 3.855 3.960 0.001 0.000 0.216 10 G HA3 -0.105 3.855 3.960 0.001 0.000 0.216 10 G C 1.420 176.331 174.900 0.019 0.000 1.146 10 G CA 0.995 46.111 45.100 0.028 0.000 0.793 10 G HN 0.702 nan 8.290 nan 0.000 0.537 11 E N 0.131 120.339 120.200 0.014 0.000 2.051 11 E HA -0.107 4.243 4.350 0.001 0.000 0.192 11 E C 2.348 178.953 176.600 0.009 0.000 0.991 11 E CA 0.832 57.238 56.400 0.011 0.000 0.799 11 E CB -0.184 29.518 29.700 0.004 0.000 0.748 11 E HN 0.436 nan 8.360 nan 0.000 0.449 12 I N 1.387 121.960 120.570 0.006 0.000 2.142 12 I HA -0.259 3.911 4.170 0.001 0.000 0.240 12 I C 2.586 178.708 176.117 0.007 0.000 1.078 12 I CA 1.285 62.587 61.300 0.004 0.000 1.343 12 I CB -0.432 37.567 38.000 -0.001 0.000 1.046 12 I HN 0.206 nan 8.210 nan 0.000 0.405 13 A N 0.460 123.285 122.820 0.010 0.000 1.997 13 A HA -0.349 3.971 4.320 0.001 0.000 0.221 13 A C 2.335 179.926 177.584 0.011 0.000 1.172 13 A CA 2.502 54.546 52.037 0.012 0.000 0.645 13 A CB -0.708 18.302 19.000 0.017 0.000 0.813 13 A HN 0.481 nan 8.150 nan 0.000 0.454 14 K N -0.273 120.134 120.400 0.011 0.000 2.021 14 K HA -0.096 4.224 4.320 0.001 0.000 0.205 14 K C 1.993 178.603 176.600 0.016 0.000 1.047 14 K CA 1.354 57.649 56.287 0.014 0.000 0.943 14 K CB -0.232 32.280 32.500 0.020 0.000 0.725 14 K HN 0.391 nan 8.250 nan 0.000 0.439 15 K N 0.679 121.088 120.400 0.013 0.000 2.077 15 K HA -0.211 4.109 4.320 0.001 0.000 0.213 15 K C 2.152 178.760 176.600 0.014 0.000 1.051 15 K CA 1.939 58.233 56.287 0.012 0.000 0.929 15 K CB -0.714 31.791 32.500 0.008 0.000 0.715 15 K HN 0.205 nan 8.250 nan 0.000 0.451 16 V N 1.773 121.695 119.914 0.014 0.000 2.261 16 V HA -0.270 3.851 4.120 0.001 0.000 0.246 16 V C 2.469 178.577 176.094 0.023 0.000 1.047 16 V CA 1.767 64.078 62.300 0.018 0.000 1.015 16 V CB -0.411 31.423 31.823 0.019 0.000 0.642 16 V HN 0.357 nan 8.190 nan 0.000 0.446 17 R N -0.207 120.308 120.500 0.025 0.000 2.222 17 R HA -0.282 4.058 4.340 0.001 0.000 0.235 17 R C 2.305 178.625 176.300 0.034 0.000 1.112 17 R CA 2.842 58.960 56.100 0.031 0.000 0.897 17 R CB -1.005 29.310 30.300 0.024 0.000 0.882 17 R HN 0.703 nan 8.270 nan 0.000 0.429 18 E N 0.378 120.597 120.200 0.031 0.000 2.114 18 E HA -0.229 4.121 4.350 0.001 0.000 0.199 18 E C 2.099 178.714 176.600 0.024 0.000 1.008 18 E CA 1.719 58.137 56.400 0.029 0.000 0.810 18 E CB -0.126 29.589 29.700 0.025 0.000 0.739 18 E HN 0.489 nan 8.360 nan 0.000 0.456 19 K N 0.292 120.704 120.400 0.020 0.000 2.007 19 K HA -0.037 4.283 4.320 0.001 0.000 0.206 19 K C 2.327 178.937 176.600 0.016 0.000 1.047 19 K CA 0.923 57.219 56.287 0.016 0.000 0.937 19 K CB -0.261 32.247 32.500 0.013 0.000 0.718 19 K HN 0.033 nan 8.250 nan 0.000 0.438 20 A N 2.145 124.977 122.820 0.020 0.000 1.940 20 A HA -0.239 4.082 4.320 0.001 0.000 0.221 20 A C 2.145 179.739 177.584 0.017 0.000 1.190 20 A CA 1.639 53.689 52.037 0.021 0.000 0.647 20 A CB -0.910 18.107 19.000 0.029 0.000 0.821 20 A HN 0.219 nan 8.150 nan 0.000 0.457 21 I N -0.776 119.807 120.570 0.022 0.000 2.043 21 I HA -0.214 3.956 4.170 0.001 0.000 0.231 21 I C 0.729 176.853 176.117 0.012 0.000 1.024 21 I CA 1.200 62.513 61.300 0.022 0.000 1.309 21 I CB -0.356 37.663 38.000 0.033 0.000 1.030 21 I HN 0.081 nan 8.210 nan 0.000 0.389 22 K N 1.733 122.140 120.400 0.012 0.000 2.228 22 K HA 0.196 4.517 4.320 0.001 0.000 0.284 22 K C -0.116 176.487 176.600 0.004 0.000 1.088 22 K CA 0.274 56.565 56.287 0.007 0.000 0.941 22 K CB 0.892 33.396 32.500 0.007 0.000 1.158 22 K HN 0.199 nan 8.250 nan 0.000 0.438 23 L N 1.285 122.509 121.223 0.001 0.000 3.946 23 L HA 0.008 4.349 4.340 0.001 0.000 0.479 23 L C -0.261 176.606 176.870 -0.005 0.000 0.870 23 L CA 0.542 55.382 54.840 -0.001 0.000 2.070 23 L CB -0.796 41.265 42.059 0.003 0.000 2.312 23 L HN 0.413 nan 8.230 nan 0.000 0.524 24 A N 1.691 124.507 122.820 -0.007 0.000 2.906 24 A HA 0.604 4.925 4.320 0.001 0.000 0.289 24 A C 0.070 177.644 177.584 -0.017 0.000 1.675 24 A CA 0.208 52.236 52.037 -0.014 0.000 1.372 24 A CB -0.854 18.136 19.000 -0.018 0.000 1.091 24 A HN 0.304 nan 8.150 nan 0.000 0.579 25 R N 1.691 122.182 120.500 -0.014 0.000 2.604 25 R HA 0.515 4.856 4.340 0.001 0.000 0.281 25 R C -3.293 172.999 176.300 -0.012 0.000 1.020 25 R CA -2.083 54.008 56.100 -0.014 0.000 0.899 25 R CB 0.875 31.169 30.300 -0.010 0.000 1.205 25 R HN 0.150 nan 8.270 nan 0.000 0.450 26 P HA 0.009 nan 4.420 nan 0.000 0.261 26 P C 0.575 177.872 177.300 -0.005 0.000 1.173 26 P CA 1.288 64.383 63.100 -0.008 0.000 0.760 26 P CB 0.604 32.300 31.700 -0.007 0.000 0.783 27 G N 2.088 110.886 108.800 -0.003 0.000 2.231 27 G HA2 -0.187 3.774 3.960 0.001 0.000 0.206 27 G HA3 -0.187 3.774 3.960 0.001 0.000 0.206 27 G C 0.041 174.939 174.900 -0.003 0.000 0.996 27 G CA -0.504 44.595 45.100 -0.002 0.000 0.645 27 G HN 0.469 nan 8.290 nan 0.000 0.498 28 M N 2.658 122.254 119.600 -0.006 0.000 2.108 28 M HA 0.519 5.000 4.480 0.001 0.000 0.347 28 M C 0.678 176.973 176.300 -0.009 0.000 1.326 28 M CA -1.869 53.427 55.300 -0.007 0.000 1.126 28 M CB 0.133 32.728 32.600 -0.009 0.000 1.606 28 M HN 0.386 nan 8.290 nan 0.000 0.462 29 L N 3.255 124.475 121.223 -0.006 0.000 2.342 29 L HA 0.231 4.571 4.340 0.001 0.000 0.285 29 L C 0.915 177.779 176.870 -0.009 0.000 1.095 29 L CA -0.741 54.096 54.840 -0.006 0.000 0.843 29 L CB -0.135 41.922 42.059 -0.004 0.000 1.201 29 L HN 0.463 nan 8.230 nan 0.000 0.445 30 L N 3.059 124.269 121.223 -0.021 0.000 2.095 30 L HA -0.340 4.000 4.340 0.001 0.000 0.229 30 L C 2.261 179.128 176.870 -0.006 0.000 1.097 30 L CA 1.915 56.734 54.840 -0.035 0.000 0.813 30 L CB -0.777 41.230 42.059 -0.088 0.000 0.907 30 L HN 0.781 nan 8.230 nan 0.000 0.445 31 L N -0.195 121.033 121.223 0.008 0.000 1.941 31 L HA -0.328 4.013 4.340 0.001 0.000 0.224 31 L C 2.567 179.451 176.870 0.023 0.000 1.081 31 L CA 2.660 57.515 54.840 0.025 0.000 0.784 31 L CB -0.995 41.064 42.059 -0.001 0.000 0.894 31 L HN 0.600 nan 8.230 nan 0.000 0.436 32 E N -0.183 120.022 120.200 0.008 0.000 2.065 32 E HA -0.308 4.042 4.350 0.001 0.000 0.201 32 E C 2.439 179.046 176.600 0.012 0.000 1.016 32 E CA 2.232 58.636 56.400 0.007 0.000 0.818 32 E CB -0.447 29.253 29.700 0.000 0.000 0.749 32 E HN 0.539 nan 8.360 nan 0.000 0.453 33 L N 0.485 121.713 121.223 0.007 0.000 1.987 33 L HA -0.359 3.981 4.340 0.001 0.000 0.230 33 L C 2.497 179.379 176.870 0.020 0.000 1.089 33 L CA 2.420 57.264 54.840 0.007 0.000 0.802 33 L CB -0.780 41.277 42.059 -0.004 0.000 0.905 33 L HN 0.375 nan 8.230 nan 0.000 0.441 34 A N -0.388 122.450 122.820 0.030 0.000 1.848 34 A HA -0.345 3.976 4.320 0.001 0.000 0.217 34 A C 1.951 179.572 177.584 0.062 0.000 1.220 34 A CA 2.345 54.416 52.037 0.058 0.000 0.645 34 A CB -1.189 17.863 19.000 0.085 0.000 0.842 34 A HN 0.700 nan 8.150 nan 0.000 0.451 35 E N -0.384 119.851 120.200 0.059 0.000 2.113 35 E HA -0.265 4.086 4.350 0.001 0.000 0.210 35 E C 2.357 178.971 176.600 0.023 0.000 1.040 35 E CA 1.735 58.158 56.400 0.039 0.000 0.847 35 E CB -0.389 29.325 29.700 0.023 0.000 0.755 35 E HN 0.624 nan 8.360 nan 0.000 0.459 36 S N 0.827 116.539 115.700 0.019 0.000 2.389 36 S HA -0.250 4.221 4.470 0.001 0.000 0.229 36 S C 2.085 176.694 174.600 0.015 0.000 1.048 36 S CA 1.782 59.989 58.200 0.012 0.000 1.117 36 S CB -0.537 62.670 63.200 0.011 0.000 1.020 36 S HN 0.216 nan 8.310 nan 0.000 0.430 37 I N 1.356 121.941 120.570 0.025 0.000 2.052 37 I HA -0.284 3.886 4.170 0.001 0.000 0.235 37 I C 2.604 178.739 176.117 0.030 0.000 1.046 37 I CA 1.841 63.160 61.300 0.030 0.000 1.308 37 I CB -0.665 37.362 38.000 0.045 0.000 1.031 37 I HN 0.323 nan 8.210 nan 0.000 0.395 38 E N 1.006 121.233 120.200 0.045 0.000 2.113 38 E HA -0.322 4.028 4.350 0.001 0.000 0.210 38 E C 1.937 178.538 176.600 0.002 0.000 1.040 38 E CA 2.097 58.520 56.400 0.039 0.000 0.847 38 E CB 0.045 29.777 29.700 0.053 0.000 0.755 38 E HN 0.306 nan 8.360 nan 0.000 0.459 39 K N -0.343 120.050 120.400 -0.011 0.000 2.418 39 K HA 0.053 4.373 4.320 0.001 0.000 0.195 39 K C 1.672 178.264 176.600 -0.013 0.000 1.035 39 K CA 0.399 56.672 56.287 -0.024 0.000 1.003 39 K CB -0.010 32.471 32.500 -0.032 0.000 0.793 39 K HN 0.216 nan 8.250 nan 0.000 0.494 40 M N 0.043 119.641 119.600 -0.003 0.000 2.254 40 M HA -0.046 4.435 4.480 0.001 0.000 0.265 40 M C 1.206 177.506 176.300 -0.000 0.000 1.066 40 M CA 1.351 56.651 55.300 -0.000 0.000 1.123 40 M CB 0.028 32.632 32.600 0.005 0.000 1.388 40 M HN 0.073 nan 8.290 nan 0.000 0.425 41 I N 0.467 121.038 120.570 0.002 0.000 2.202 41 I HA -0.283 3.887 4.170 0.001 0.000 0.242 41 I C 2.353 178.467 176.117 -0.006 0.000 1.091 41 I CA 1.167 62.467 61.300 0.001 0.000 1.368 41 I CB -0.523 37.481 38.000 0.008 0.000 1.058 41 I HN 0.258 nan 8.210 nan 0.000 0.410 42 M N -0.383 119.210 119.600 -0.011 0.000 2.267 42 M HA -0.207 4.273 4.480 0.001 0.000 0.263 42 M C 2.111 178.400 176.300 -0.017 0.000 1.063 42 M CA 1.329 56.618 55.300 -0.019 0.000 1.090 42 M CB -0.918 31.663 32.600 -0.031 0.000 1.392 42 M HN 0.306 nan 8.290 nan 0.000 0.422 43 E N 0.403 120.595 120.200 -0.013 0.000 2.118 43 E HA -0.162 4.189 4.350 0.001 0.000 0.195 43 E C 1.641 178.235 176.600 -0.011 0.000 0.992 43 E CA 1.072 57.465 56.400 -0.012 0.000 0.804 43 E CB 0.096 29.791 29.700 -0.008 0.000 0.741 43 E HN 0.390 nan 8.360 nan 0.000 0.458 44 L N -1.340 119.876 121.223 -0.011 0.000 2.585 44 L HA 0.232 4.573 4.340 0.001 0.000 0.226 44 L C 1.556 178.417 176.870 -0.016 0.000 1.113 44 L CA 0.918 55.751 54.840 -0.011 0.000 0.876 44 L CB -0.871 41.182 42.059 -0.010 0.000 1.072 44 L HN 0.177 nan 8.230 nan 0.000 0.468 45 G N -0.075 108.715 108.800 -0.018 0.000 2.132 45 G HA2 -0.200 3.760 3.960 0.001 0.000 0.234 45 G HA3 -0.200 3.760 3.960 0.001 0.000 0.234 45 G C 0.705 175.586 174.900 -0.032 0.000 0.989 45 G CA -0.064 45.023 45.100 -0.022 0.000 0.676 45 G HN 0.636 nan 8.290 nan 0.000 0.522 46 G N 0.459 109.242 108.800 -0.027 0.000 2.334 46 G HA2 0.456 4.416 3.960 0.001 0.000 0.261 46 G HA3 0.456 4.416 3.960 0.001 0.000 0.261 46 G C 0.237 175.119 174.900 -0.031 0.000 1.257 46 G CA -0.236 44.841 45.100 -0.037 0.000 0.935 46 G HN 0.240 nan 8.290 nan 0.000 0.480 47 K N 4.386 124.735 120.400 -0.085 0.000 2.258 47 K HA 0.238 4.558 4.320 0.001 0.000 0.284 47 K C -2.080 174.616 176.600 0.161 0.000 1.051 47 K CA -1.646 54.638 56.287 -0.007 0.000 0.923 47 K CB 2.079 34.480 32.500 -0.165 0.000 1.046 47 K HN 0.372 nan 8.250 nan 0.000 0.474 48 P HA 0.032 nan 4.420 nan 0.000 0.273 48 P C -0.271 177.179 177.300 0.250 0.000 1.250 48 P CA -0.047 63.150 63.100 0.161 0.000 0.793 48 P CB 0.873 32.694 31.700 0.202 0.000 1.011 49 A N 0.463 123.254 122.820 -0.048 0.000 2.211 49 A HA 0.477 4.797 4.320 0.001 0.000 0.208 49 A C 0.444 178.055 177.584 0.044 0.000 1.250 49 A CA 0.295 52.298 52.037 -0.057 0.000 0.935 49 A CB -0.120 18.828 19.000 -0.087 0.000 0.982 49 A HN 0.650 nan 8.150 nan 0.000 0.490 50 F N -4.131 115.907 119.950 0.146 0.000 2.858 50 F HA 0.681 5.208 4.527 0.001 0.000 0.319 50 F C -3.586 172.264 175.800 0.084 0.000 1.166 50 F CA -2.417 55.587 58.000 0.007 0.000 0.899 50 F CB 0.430 39.392 39.000 -0.063 0.000 1.332 50 F HN -0.287 nan 8.300 nan 0.000 0.461 51 P HA 0.242 nan 4.420 nan 0.000 0.281 51 P C -0.674 176.931 177.300 0.507 0.000 1.249 51 P CA -0.485 62.852 63.100 0.394 0.000 0.810 51 P CB 1.551 33.334 31.700 0.137 0.000 1.008 52 V N 3.609 123.745 119.914 0.370 0.000 2.506 52 V HA -0.049 4.071 4.120 0.001 0.000 0.296 52 V C 0.014 176.242 176.094 0.223 0.000 1.004 52 V CA 0.519 62.994 62.300 0.292 0.000 1.150 52 V CB -1.069 30.871 31.823 0.195 0.000 0.911 52 V HN 0.422 nan 8.190 nan 0.000 0.476 53 N N 5.582 124.403 118.700 0.203 0.000 2.518 53 N HA 0.412 5.153 4.740 0.001 0.000 0.283 53 N C -0.151 175.371 175.510 0.021 0.000 1.119 53 N CA -0.395 52.710 53.050 0.092 0.000 0.983 53 N CB 1.835 40.351 38.487 0.049 0.000 1.139 53 N HN 0.700 nan 8.380 nan 0.000 0.465 54 L N 1.161 122.361 121.223 -0.038 0.000 3.431 54 L HA 0.091 4.431 4.340 0.001 0.000 0.316 54 L C 0.132 176.909 176.870 -0.155 0.000 1.305 54 L CA -0.163 54.606 54.840 -0.119 0.000 0.995 54 L CB 0.483 42.427 42.059 -0.192 0.000 1.411 54 L HN 0.425 nan 8.230 nan 0.000 0.610 55 S N 2.006 117.662 115.700 -0.073 0.000 2.558 55 S HA 0.482 4.953 4.470 0.001 0.000 0.288 55 S C -0.016 174.541 174.600 -0.072 0.000 1.318 55 S CA -0.339 57.845 58.200 -0.027 0.000 1.056 55 S CB 1.197 64.379 63.200 -0.030 0.000 0.853 55 S HN 0.268 nan 8.310 nan 0.000 0.505 56 I N -1.466 119.082 120.570 -0.036 0.000 3.102 56 I HA 0.558 4.728 4.170 0.001 0.000 0.310 56 I C 0.265 176.379 176.117 -0.006 0.000 1.246 56 I CA -0.929 60.352 61.300 -0.032 0.000 0.979 56 I CB 0.965 38.950 38.000 -0.025 0.000 1.267 56 I HN 0.666 nan 8.210 nan 0.000 0.451 57 N N 2.063 120.767 118.700 0.007 0.000 2.308 57 N HA -0.279 4.462 4.740 0.001 0.000 0.217 57 N C 0.719 176.194 175.510 -0.059 0.000 0.387 57 N CA 2.677 55.721 53.050 -0.010 0.000 4.100 57 N CB -0.824 37.680 38.487 0.028 0.000 0.810 57 N HN 0.984 nan 8.380 nan 0.000 0.245 58 E N 0.688 120.868 120.200 -0.033 0.000 2.767 58 E HA 0.141 4.491 4.350 0.001 0.000 0.192 58 E C -0.056 176.532 176.600 -0.020 0.000 0.938 58 E CA -0.130 56.248 56.400 -0.036 0.000 1.312 58 E CB -0.719 28.965 29.700 -0.027 0.000 1.072 58 E HN 0.645 nan 8.360 nan 0.000 0.511 59 I N -1.179 119.383 120.570 -0.014 0.000 2.355 59 I HA 0.768 4.938 4.170 0.001 0.000 0.288 59 I C 1.091 177.184 176.117 -0.039 0.000 0.999 59 I CA -0.729 60.572 61.300 0.001 0.000 1.163 59 I CB 1.844 39.880 38.000 0.060 0.000 1.316 59 I HN -0.105 nan 8.210 nan 0.000 0.454 60 A N 5.498 128.289 122.820 -0.048 0.000 1.849 60 A HA 0.339 4.659 4.320 0.001 0.000 0.217 60 A C 1.241 178.731 177.584 -0.157 0.000 1.202 60 A CA 1.980 53.964 52.037 -0.089 0.000 0.629 60 A CB -0.406 18.595 19.000 0.003 0.000 0.834 60 A HN 1.314 nan 8.150 nan 0.000 0.447 61 A N -5.097 117.654 122.820 -0.115 0.000 2.483 61 A HA 0.550 4.870 4.320 0.001 0.000 0.294 61 A C -0.156 177.401 177.584 -0.045 0.000 1.077 61 A CA 0.132 52.090 52.037 -0.132 0.000 0.633 61 A CB -0.287 18.581 19.000 -0.220 0.000 1.318 61 A HN 1.008 nan 8.150 nan 0.000 0.455 62 H N -1.809 117.245 119.070 -0.027 0.000 3.060 62 H HA -0.139 4.418 4.556 0.001 0.000 0.338 62 H C -1.450 173.892 175.328 0.023 0.000 1.327 62 H CA 1.164 57.177 56.048 -0.059 0.000 1.227 62 H CB -1.047 28.677 29.762 -0.062 0.000 1.481 62 H HN 1.047 nan 8.280 nan 0.000 0.450 63 Y N 1.249 121.562 120.300 0.021 0.000 2.301 63 Y HA 0.428 4.979 4.550 0.001 0.000 0.325 63 Y C -1.052 174.868 175.900 0.034 0.000 1.103 63 Y CA -0.568 57.535 58.100 0.006 0.000 1.182 63 Y CB 1.843 40.307 38.460 0.006 0.000 1.139 63 Y HN 0.249 nan 8.280 nan 0.000 0.443 64 T N 8.110 122.910 114.554 0.410 0.000 2.863 64 T HA 0.647 4.997 4.350 0.001 0.000 0.285 64 T C -2.773 172.171 174.700 0.407 0.000 1.009 64 T CA -1.906 60.348 62.100 0.257 0.000 0.989 64 T CB 1.991 70.978 68.868 0.198 0.000 1.004 64 T HN 0.305 nan 8.240 nan 0.000 0.455 65 P HA 0.347 nan 4.420 nan 0.000 0.277 65 P C -1.527 176.087 177.300 0.522 0.000 1.271 65 P CA -0.264 63.122 63.100 0.477 0.000 0.795 65 P CB 0.322 32.174 31.700 0.255 0.000 1.101 66 Y N -2.810 117.650 120.300 0.265 0.000 2.576 66 Y HA 0.626 5.176 4.550 0.001 0.000 0.346 66 Y C -0.153 175.859 175.900 0.187 0.000 1.018 66 Y CA -1.767 56.488 58.100 0.258 0.000 1.050 66 Y CB 1.336 40.005 38.460 0.347 0.000 1.280 66 Y HN 0.054 nan 8.280 nan 0.000 0.474 67 K N 1.053 121.422 120.400 -0.052 0.000 2.368 67 K HA 0.440 4.761 4.320 0.001 0.000 0.282 67 K C 0.698 177.048 176.600 -0.416 0.000 1.035 67 K CA 1.096 57.265 56.287 -0.196 0.000 0.973 67 K CB 0.301 32.761 32.500 -0.067 0.000 0.957 67 K HN 1.081 nan 8.250 nan 0.000 0.474 68 G N 2.902 111.438 108.800 -0.439 0.000 2.336 68 G HA2 -0.221 3.740 3.960 0.001 0.000 0.194 68 G HA3 -0.221 3.740 3.960 0.001 0.000 0.194 68 G C -0.087 174.533 174.900 -0.466 0.000 0.999 68 G CA -0.030 44.842 45.100 -0.380 0.000 0.669 68 G HN 0.708 nan 8.290 nan 0.000 0.482 69 D N 0.444 120.416 120.400 -0.713 0.000 2.384 69 D HA 0.645 5.285 4.640 0.001 0.000 0.244 69 D C 1.674 177.928 176.300 -0.077 0.000 1.251 69 D CA 1.317 55.158 54.000 -0.265 0.000 0.961 69 D CB 1.059 41.825 40.800 -0.057 0.000 1.116 69 D HN 0.391 nan 8.370 nan 0.000 0.484 70 T N -3.716 110.852 114.554 0.025 0.000 3.482 70 T HA 0.112 4.463 4.350 0.001 0.000 0.195 70 T C -0.065 174.653 174.700 0.030 0.000 0.940 70 T CA 0.343 62.454 62.100 0.018 0.000 1.044 70 T CB -1.154 67.732 68.868 0.029 0.000 1.209 70 T HN 0.563 nan 8.240 nan 0.000 0.318 71 T N 2.006 116.591 114.554 0.051 0.000 1.861 71 T HA -0.038 4.312 4.350 0.001 0.000 0.607 71 T C -0.049 174.659 174.700 0.012 0.000 0.930 71 T CA -0.197 61.927 62.100 0.041 0.000 3.333 71 T CB -1.886 67.019 68.868 0.061 0.000 1.727 71 T HN 0.552 nan 8.240 nan 0.000 0.336 72 V N 4.987 124.909 119.914 0.012 0.000 2.465 72 V HA 0.354 4.475 4.120 0.001 0.000 0.279 72 V C 1.090 177.186 176.094 0.002 0.000 1.045 72 V CA -0.912 61.390 62.300 0.003 0.000 0.938 72 V CB 1.220 33.046 31.823 0.005 0.000 0.986 72 V HN 0.747 nan 8.190 nan 0.000 0.467 73 L N 5.830 127.049 121.223 -0.006 0.000 2.499 73 L HA 0.186 4.526 4.340 0.001 0.000 0.281 73 L C 0.432 177.301 176.870 -0.001 0.000 1.234 73 L CA 0.429 55.265 54.840 -0.007 0.000 0.839 73 L CB 0.024 42.073 42.059 -0.016 0.000 1.104 73 L HN 0.577 nan 8.230 nan 0.000 0.500 74 K N 1.378 121.781 120.400 0.004 0.000 2.166 74 K HA 0.365 4.685 4.320 0.001 0.000 0.245 74 K C -0.515 176.084 176.600 -0.002 0.000 0.967 74 K CA -0.976 55.315 56.287 0.007 0.000 0.863 74 K CB 1.379 33.891 32.500 0.018 0.000 1.107 74 K HN 0.403 nan 8.250 nan 0.000 0.436 75 E N 0.440 120.637 120.200 -0.006 0.000 2.398 75 E HA 0.006 4.356 4.350 0.001 0.000 0.263 75 E C 0.673 177.256 176.600 -0.028 0.000 1.046 75 E CA 1.161 57.548 56.400 -0.021 0.000 0.908 75 E CB 0.725 30.414 29.700 -0.019 0.000 0.963 75 E HN 0.810 nan 8.360 nan 0.000 0.431 76 G N 4.034 112.789 108.800 -0.076 0.000 2.212 76 G HA2 -0.272 3.688 3.960 0.001 0.000 0.266 76 G HA3 -0.272 3.688 3.960 0.001 0.000 0.266 76 G C 0.046 174.883 174.900 -0.104 0.000 0.978 76 G CA 0.409 45.424 45.100 -0.141 0.000 0.632 76 G HN 0.626 nan 8.290 nan 0.000 0.537 77 D N 0.411 120.801 120.400 -0.017 0.000 2.479 77 D HA 0.236 4.876 4.640 0.001 0.000 0.257 77 D C 0.434 176.766 176.300 0.052 0.000 1.230 77 D CA 0.147 54.181 54.000 0.057 0.000 0.912 77 D CB -0.116 40.698 40.800 0.023 0.000 1.130 77 D HN 0.322 nan 8.370 nan 0.000 0.515 78 Y N 2.960 123.239 120.300 -0.035 0.000 2.517 78 Y HA 0.096 4.646 4.550 0.001 0.000 0.341 78 Y C 0.614 176.464 175.900 -0.084 0.000 1.247 78 Y CA -0.542 57.524 58.100 -0.058 0.000 1.774 78 Y CB -0.353 38.074 38.460 -0.056 0.000 1.641 78 Y HN 0.308 nan 8.280 nan 0.000 0.457 79 L N 3.038 124.270 121.223 0.016 0.000 2.397 79 L HA 0.416 4.756 4.340 0.001 0.000 0.271 79 L C -0.721 176.099 176.870 -0.084 0.000 1.148 79 L CA -0.491 54.327 54.840 -0.038 0.000 0.825 79 L CB 0.740 42.770 42.059 -0.049 0.000 1.117 79 L HN 0.272 nan 8.230 nan 0.000 0.456 80 K N 5.469 125.805 120.400 -0.107 0.000 2.376 80 K HA 0.612 4.933 4.320 0.001 0.000 0.257 80 K C -1.291 175.245 176.600 -0.108 0.000 0.939 80 K CA -0.206 55.988 56.287 -0.155 0.000 0.809 80 K CB 1.400 33.772 32.500 -0.212 0.000 1.121 80 K HN 0.650 nan 8.250 nan 0.000 0.425 81 I N -0.349 120.167 120.570 -0.090 0.000 2.418 81 I HA 0.498 4.668 4.170 0.001 0.000 0.287 81 I C -0.890 175.229 176.117 0.004 0.000 1.008 81 I CA -0.666 60.618 61.300 -0.026 0.000 1.104 81 I CB 1.775 39.771 38.000 -0.007 0.000 1.264 81 I HN 0.371 nan 8.210 nan 0.000 0.438 82 D N 6.164 126.602 120.400 0.064 0.000 2.593 82 D HA 0.436 5.076 4.640 0.001 0.000 0.251 82 D C -1.276 175.188 176.300 0.273 0.000 1.140 82 D CA -0.274 53.809 54.000 0.139 0.000 0.855 82 D CB 2.795 43.655 40.800 0.101 0.000 1.267 82 D HN 0.344 nan 8.370 nan 0.000 0.532 83 V N 2.421 122.482 119.914 0.245 0.000 2.483 83 V HA 0.813 4.934 4.120 0.001 0.000 0.295 83 V C 0.747 176.941 176.094 0.166 0.000 1.035 83 V CA -0.602 61.813 62.300 0.193 0.000 0.896 83 V CB 1.789 33.662 31.823 0.083 0.000 0.986 83 V HN 0.653 nan 8.190 nan 0.000 0.447 84 G N 3.026 111.647 108.800 -0.300 0.000 2.707 84 G HA2 0.719 4.679 3.960 0.001 0.000 0.299 84 G HA3 0.719 4.679 3.960 0.001 0.000 0.299 84 G C -1.188 173.391 174.900 -0.536 0.000 1.442 84 G CA -0.393 44.242 45.100 -0.775 0.000 1.009 84 G HN 1.160 nan 8.290 nan 0.000 0.515 85 V N 0.431 120.242 119.914 -0.171 0.000 3.178 85 V HA 0.904 5.025 4.120 0.001 0.000 0.302 85 V C -0.940 175.235 176.094 0.134 0.000 1.262 85 V CA -1.030 61.274 62.300 0.007 0.000 1.030 85 V CB 1.863 33.688 31.823 0.004 0.000 1.074 85 V HN 1.293 nan 8.190 nan 0.000 0.438 86 H N 2.445 121.522 119.070 0.013 0.000 3.038 86 H HA 0.802 5.359 4.556 0.001 0.000 0.289 86 H C -2.027 173.330 175.328 0.047 0.000 1.510 86 H CA -1.485 54.588 56.048 0.042 0.000 1.227 86 H CB 1.990 31.770 29.762 0.031 0.000 1.880 86 H HN 0.694 nan 8.280 nan 0.000 0.594 87 I N 1.906 122.281 120.570 -0.326 0.000 2.571 87 I HA 0.092 4.262 4.170 0.001 0.000 0.286 87 I C -0.934 175.056 176.117 -0.212 0.000 1.134 87 I CA -0.434 60.646 61.300 -0.368 0.000 1.052 87 I CB 1.128 39.092 38.000 -0.059 0.000 1.237 87 I HN 0.705 nan 8.210 nan 0.000 0.435 88 D N 6.247 126.517 120.400 -0.216 0.000 3.061 88 D HA -0.154 4.486 4.640 0.001 0.000 0.203 88 D C 1.377 177.321 176.300 -0.593 0.000 1.245 88 D CA 1.794 55.764 54.000 -0.049 0.000 0.812 88 D CB -0.496 40.303 40.800 -0.002 0.000 0.857 88 D HN 1.105 nan 8.370 nan 0.000 0.387 89 G N 0.229 108.427 108.800 -1.003 0.000 2.708 89 G HA2 -0.373 3.588 3.960 0.001 0.000 0.229 89 G HA3 -0.373 3.588 3.960 0.001 0.000 0.229 89 G C 0.372 174.933 174.900 -0.564 0.000 1.236 89 G CA 0.059 44.224 45.100 -1.559 0.000 0.749 89 G HN 0.386 nan 8.290 nan 0.000 0.515 90 F N 3.379 123.250 119.950 -0.132 0.000 2.516 90 F HA 0.478 5.005 4.527 0.001 0.000 0.351 90 F C 1.349 177.188 175.800 0.066 0.000 1.208 90 F CA -0.850 57.133 58.000 -0.028 0.000 1.073 90 F CB -0.562 38.414 39.000 -0.041 0.000 1.203 90 F HN 0.221 nan 8.300 nan 0.000 0.602 91 I N 1.810 122.530 120.570 0.249 0.000 3.322 91 I HA 0.626 4.796 4.170 0.001 0.000 0.296 91 I C 0.341 176.567 176.117 0.182 0.000 1.101 91 I CA -0.940 60.496 61.300 0.227 0.000 1.166 91 I CB 0.229 38.348 38.000 0.197 0.000 1.475 91 I HN 0.505 nan 8.210 nan 0.000 0.665 92 A N 1.012 123.928 122.820 0.159 0.000 2.560 92 A HA 0.586 4.906 4.320 0.001 0.000 0.300 92 A C -1.820 175.847 177.584 0.138 0.000 1.062 92 A CA -0.495 51.615 52.037 0.122 0.000 0.767 92 A CB 1.020 20.071 19.000 0.084 0.000 1.288 92 A HN 0.610 nan 8.150 nan 0.000 0.396 93 D N 0.969 121.458 120.400 0.149 0.000 2.686 93 D HA 0.689 5.329 4.640 0.001 0.000 0.249 93 D C -1.031 175.342 176.300 0.121 0.000 1.260 93 D CA 0.405 54.532 54.000 0.212 0.000 0.910 93 D CB 1.951 42.931 40.800 0.300 0.000 1.323 93 D HN 0.508 nan 8.370 nan 0.000 0.561 94 T N 1.334 115.948 114.554 0.101 0.000 2.916 94 T HA 0.832 5.183 4.350 0.001 0.000 0.298 94 T C -1.561 173.174 174.700 0.058 0.000 1.031 94 T CA -0.356 61.734 62.100 -0.016 0.000 0.993 94 T CB 1.111 69.878 68.868 -0.169 0.000 1.045 94 T HN 0.409 nan 8.240 nan 0.000 0.454 95 A N 3.183 126.051 122.820 0.079 0.000 2.498 95 A HA 0.887 5.207 4.320 0.001 0.000 0.298 95 A C -1.435 176.250 177.584 0.168 0.000 1.075 95 A CA -0.589 51.509 52.037 0.101 0.000 0.714 95 A CB 1.877 20.928 19.000 0.085 0.000 1.299 95 A HN 0.787 nan 8.150 nan 0.000 0.407 96 V N 0.778 120.690 119.914 -0.003 0.000 2.841 96 V HA 0.592 4.713 4.120 0.001 0.000 0.310 96 V C -0.178 175.606 176.094 -0.517 0.000 1.090 96 V CA -0.600 61.606 62.300 -0.158 0.000 0.930 96 V CB 2.388 34.351 31.823 0.234 0.000 1.014 96 V HN 0.990 nan 8.190 nan 0.000 0.425 97 T N 2.732 116.639 114.554 -1.078 0.000 2.837 97 T HA 0.685 5.036 4.350 0.001 0.000 0.285 97 T C -0.472 174.075 174.700 -0.255 0.000 0.984 97 T CA -0.514 61.236 62.100 -0.582 0.000 1.049 97 T CB 1.674 70.191 68.868 -0.585 0.000 0.947 97 T HN 0.384 nan 8.240 nan 0.000 0.472 98 V N 2.979 122.812 119.914 -0.134 0.000 2.577 98 V HA 0.462 4.582 4.120 0.001 0.000 0.303 98 V C -0.013 176.012 176.094 -0.115 0.000 1.042 98 V CA -1.025 61.230 62.300 -0.074 0.000 0.872 98 V CB 1.934 33.726 31.823 -0.051 0.000 0.998 98 V HN 0.793 nan 8.190 nan 0.000 0.423 99 R N 3.887 124.285 120.500 -0.171 0.000 2.202 99 R HA 0.525 4.865 4.340 0.001 0.000 0.334 99 R C -0.726 175.464 176.300 -0.182 0.000 1.036 99 R CA -0.393 55.510 56.100 -0.330 0.000 0.878 99 R CB 1.129 31.162 30.300 -0.445 0.000 1.067 99 R HN 0.566 nan 8.270 nan 0.000 0.457 100 V N 5.367 125.194 119.914 -0.146 0.000 2.557 100 V HA 0.040 4.160 4.120 0.001 0.000 0.301 100 V C 1.634 177.681 176.094 -0.078 0.000 1.026 100 V CA 1.477 63.726 62.300 -0.084 0.000 1.137 100 V CB 0.816 32.605 31.823 -0.056 0.000 0.917 100 V HN 1.167 nan 8.190 nan 0.000 0.484 101 G N 3.815 112.583 108.800 -0.053 0.000 2.249 101 G HA2 -0.348 3.612 3.960 0.001 0.000 0.269 101 G HA3 -0.348 3.612 3.960 0.001 0.000 0.269 101 G C 0.269 175.140 174.900 -0.048 0.000 0.979 101 G CA 1.360 46.435 45.100 -0.042 0.000 0.644 101 G HN 0.554 nan 8.290 nan 0.000 0.546 102 M N -1.091 118.465 119.600 -0.074 0.000 2.655 102 M HA 0.540 5.021 4.480 0.001 0.000 0.271 102 M C -0.105 176.153 176.300 -0.071 0.000 1.013 102 M CA -0.845 54.410 55.300 -0.074 0.000 0.994 102 M CB 0.907 33.447 32.600 -0.098 0.000 1.585 102 M HN -0.008 nan 8.290 nan 0.000 0.569 103 E N 0.974 121.134 120.200 -0.066 0.000 2.280 103 E HA 0.180 4.530 4.350 0.001 0.000 0.264 103 E C -1.196 175.376 176.600 -0.047 0.000 1.064 103 E CA -0.270 56.105 56.400 -0.042 0.000 0.900 103 E CB 0.652 30.340 29.700 -0.019 0.000 1.123 103 E HN 0.387 nan 8.360 nan 0.000 0.418 104 E N 2.482 122.677 120.200 -0.008 0.000 2.059 104 E HA -0.040 4.311 4.350 0.001 0.000 0.262 104 E C 0.150 176.768 176.600 0.029 0.000 1.230 104 E CA 0.104 56.517 56.400 0.020 0.000 0.951 104 E CB 0.021 29.743 29.700 0.036 0.000 1.038 104 E HN 0.277 nan 8.360 nan 0.000 0.425 105 D N 2.336 122.756 120.400 0.033 0.000 2.414 105 D HA -0.035 4.605 4.640 0.001 0.000 0.259 105 D C 0.463 176.820 176.300 0.095 0.000 1.269 105 D CA -0.272 53.778 54.000 0.082 0.000 1.028 105 D CB 0.770 41.655 40.800 0.141 0.000 1.093 105 D HN 0.108 nan 8.370 nan 0.000 0.545 106 E N -0.419 119.859 120.200 0.131 0.000 2.153 106 E HA -0.045 4.306 4.350 0.001 0.000 0.194 106 E C 1.862 178.419 176.600 -0.072 0.000 0.988 106 E CA 0.498 56.969 56.400 0.119 0.000 0.811 106 E CB -0.353 29.512 29.700 0.274 0.000 0.746 106 E HN 0.418 nan 8.360 nan 0.000 0.466 107 L N -0.241 120.916 121.223 -0.109 0.000 1.970 107 L HA -0.241 4.099 4.340 0.001 0.000 0.212 107 L C 2.338 179.094 176.870 -0.191 0.000 1.071 107 L CA 1.412 55.998 54.840 -0.423 0.000 0.751 107 L CB -0.269 41.740 42.059 -0.084 0.000 0.889 107 L HN 0.241 nan 8.230 nan 0.000 0.432 108 M N -0.741 118.880 119.600 0.034 0.000 2.073 108 M HA -0.297 4.184 4.480 0.001 0.000 0.258 108 M C 2.049 178.447 176.300 0.162 0.000 1.070 108 M CA 1.973 57.373 55.300 0.168 0.000 1.103 108 M CB -0.574 32.135 32.600 0.181 0.000 1.321 108 M HN 0.226 nan 8.290 nan 0.000 0.405 109 E N 0.498 120.730 120.200 0.053 0.000 2.035 109 E HA -0.262 4.088 4.350 0.001 0.000 0.204 109 E C 2.085 178.682 176.600 -0.005 0.000 1.025 109 E CA 1.553 57.961 56.400 0.013 0.000 0.835 109 E CB -0.482 29.224 29.700 0.010 0.000 0.764 109 E HN 0.559 nan 8.360 nan 0.000 0.457 110 A N 1.744 124.527 122.820 -0.061 0.000 1.882 110 A HA -0.331 3.990 4.320 0.001 0.000 0.220 110 A C 2.498 180.088 177.584 0.010 0.000 1.253 110 A CA 2.845 54.838 52.037 -0.073 0.000 0.664 110 A CB -1.307 17.525 19.000 -0.281 0.000 0.838 110 A HN 0.367 nan 8.150 nan 0.000 0.460 111 A N -1.044 121.819 122.820 0.071 0.000 1.908 111 A HA -0.188 4.132 4.320 0.001 0.000 0.218 111 A C 2.090 179.803 177.584 0.214 0.000 1.181 111 A CA 2.637 54.802 52.037 0.213 0.000 0.627 111 A CB -0.448 18.754 19.000 0.337 0.000 0.818 111 A HN 0.521 nan 8.150 nan 0.000 0.445 112 K N 0.041 120.503 120.400 0.104 0.000 2.026 112 K HA -0.122 4.199 4.320 0.001 0.000 0.208 112 K C 1.905 178.431 176.600 -0.123 0.000 1.048 112 K CA 1.708 57.840 56.287 -0.260 0.000 0.929 112 K CB -0.220 32.004 32.500 -0.460 0.000 0.713 112 K HN 0.432 nan 8.250 nan 0.000 0.439 113 E N 0.422 120.588 120.200 -0.057 0.000 2.085 113 E HA -0.200 4.151 4.350 0.001 0.000 0.194 113 E C 1.988 178.579 176.600 -0.015 0.000 0.994 113 E CA 1.250 57.628 56.400 -0.037 0.000 0.801 113 E CB -0.572 29.122 29.700 -0.011 0.000 0.743 113 E HN 0.397 nan 8.360 nan 0.000 0.453 114 A N 1.883 124.714 122.820 0.019 0.000 1.859 114 A HA -0.249 4.071 4.320 0.001 0.000 0.218 114 A C 2.257 179.861 177.584 0.033 0.000 1.209 114 A CA 1.827 53.891 52.037 0.045 0.000 0.639 114 A CB -1.005 18.047 19.000 0.087 0.000 0.835 114 A HN 0.231 nan 8.150 nan 0.000 0.450 115 L N 0.280 121.525 121.223 0.036 0.000 1.965 115 L HA -0.302 4.038 4.340 0.001 0.000 0.226 115 L C 2.096 178.942 176.870 -0.039 0.000 1.083 115 L CA 2.643 57.491 54.840 0.013 0.000 0.790 115 L CB -1.497 40.548 42.059 -0.023 0.000 0.898 115 L HN 0.517 nan 8.230 nan 0.000 0.439 116 N N -0.232 118.418 118.700 -0.083 0.000 2.100 116 N HA -0.317 4.424 4.740 0.001 0.000 0.199 116 N C 1.715 177.197 175.510 -0.046 0.000 1.017 116 N CA 2.290 55.289 53.050 -0.085 0.000 0.890 116 N CB -1.092 37.348 38.487 -0.079 0.000 1.080 116 N HN 0.557 nan 8.380 nan 0.000 0.525 117 A N 0.749 123.555 122.820 -0.023 0.000 1.873 117 A HA -0.222 4.099 4.320 0.001 0.000 0.219 117 A C 2.375 179.960 177.584 0.003 0.000 1.269 117 A CA 3.472 55.506 52.037 -0.005 0.000 0.671 117 A CB -1.548 17.458 19.000 0.010 0.000 0.842 117 A HN 0.488 nan 8.150 nan 0.000 0.460 118 A N -0.637 122.193 122.820 0.017 0.000 1.997 118 A HA -0.175 4.145 4.320 0.001 0.000 0.221 118 A C 1.951 179.547 177.584 0.021 0.000 1.172 118 A CA 2.081 54.138 52.037 0.033 0.000 0.645 118 A CB -0.687 18.345 19.000 0.053 0.000 0.813 118 A HN 0.567 nan 8.150 nan 0.000 0.454 119 I N -0.190 120.378 120.570 -0.004 0.000 2.233 119 I HA -0.112 4.059 4.170 0.001 0.000 0.243 119 I C 2.508 178.614 176.117 -0.017 0.000 1.093 119 I CA 1.554 62.843 61.300 -0.018 0.000 1.380 119 I CB -1.982 35.986 38.000 -0.053 0.000 1.067 119 I HN 0.204 nan 8.210 nan 0.000 0.413 120 S N 1.315 117.002 115.700 -0.021 0.000 2.368 120 S HA -0.189 4.282 4.470 0.001 0.000 0.226 120 S C 2.238 176.833 174.600 -0.009 0.000 1.044 120 S CA 1.818 60.008 58.200 -0.018 0.000 1.062 120 S CB -0.877 62.313 63.200 -0.017 0.000 0.931 120 S HN 0.407 nan 8.310 nan 0.000 0.440 121 V N 1.889 121.803 119.914 0.001 0.000 2.626 121 V HA 0.176 4.297 4.120 0.001 0.000 0.252 121 V C 0.998 177.099 176.094 0.011 0.000 1.067 121 V CA 0.882 63.187 62.300 0.008 0.000 1.081 121 V CB -1.147 30.688 31.823 0.020 0.000 0.686 121 V HN 0.501 nan 8.190 nan 0.000 0.468 122 A N 2.422 125.249 122.820 0.012 0.000 2.566 122 A HA 0.432 4.752 4.320 0.001 0.000 0.245 122 A C 0.414 177.993 177.584 -0.008 0.000 1.056 122 A CA 0.545 52.588 52.037 0.011 0.000 0.757 122 A CB -0.355 18.651 19.000 0.011 0.000 0.979 122 A HN 0.885 nan 8.150 nan 0.000 0.508 123 R N 1.715 122.207 120.500 -0.013 0.000 2.868 123 R HA 0.527 4.867 4.340 0.001 0.000 0.262 123 R C -0.527 175.752 176.300 -0.035 0.000 1.163 123 R CA -0.161 55.924 56.100 -0.026 0.000 1.105 123 R CB 0.174 30.462 30.300 -0.020 0.000 1.270 123 R HN 1.245 nan 8.270 nan 0.000 0.437 124 A N 1.986 124.774 122.820 -0.053 0.000 2.580 124 A HA 0.396 4.716 4.320 0.001 0.000 0.244 124 A C 1.402 178.953 177.584 -0.054 0.000 1.045 124 A CA 1.286 53.283 52.037 -0.065 0.000 0.761 124 A CB -0.614 18.346 19.000 -0.068 0.000 0.962 124 A HN 1.939 nan 8.150 nan 0.000 0.512 125 G N 0.998 109.758 108.800 -0.067 0.000 2.427 125 G HA2 0.161 4.121 3.960 0.001 0.000 0.193 125 G HA3 0.161 4.121 3.960 0.001 0.000 0.193 125 G C -0.373 174.500 174.900 -0.045 0.000 1.086 125 G CA -0.157 44.907 45.100 -0.061 0.000 0.818 125 G HN 1.533 nan 8.290 nan 0.000 0.490 126 V N -0.519 119.368 119.914 -0.045 0.000 3.078 126 V HA 0.562 4.682 4.120 0.001 0.000 0.311 126 V C 0.110 176.203 176.094 -0.001 0.000 1.138 126 V CA -1.102 61.193 62.300 -0.009 0.000 1.007 126 V CB 2.200 34.034 31.823 0.018 0.000 1.045 126 V HN 0.352 nan 8.190 nan 0.000 0.432 127 E N 2.252 122.474 120.200 0.036 0.000 2.194 127 E HA 0.236 4.586 4.350 0.001 0.000 0.284 127 E C 0.611 177.276 176.600 0.108 0.000 1.035 127 E CA -0.464 55.977 56.400 0.068 0.000 0.836 127 E CB 1.183 30.934 29.700 0.086 0.000 1.070 127 E HN 0.451 nan 8.360 nan 0.000 0.401 128 I N 4.215 124.870 120.570 0.141 0.000 2.103 128 I HA -0.438 3.732 4.170 0.001 0.000 0.241 128 I C 2.122 178.312 176.117 0.122 0.000 1.036 128 I CA 1.923 63.316 61.300 0.156 0.000 1.300 128 I CB -1.431 36.663 38.000 0.158 0.000 1.010 128 I HN 0.609 nan 8.210 nan 0.000 0.406 129 K N 0.701 121.161 120.400 0.100 0.000 2.304 129 K HA -0.263 4.057 4.320 0.001 0.000 0.204 129 K C 1.814 178.589 176.600 0.291 0.000 1.044 129 K CA 1.941 58.296 56.287 0.114 0.000 0.932 129 K CB -0.384 32.090 32.500 -0.044 0.000 0.735 129 K HN 0.254 nan 8.250 nan 0.000 0.468 130 E N 0.795 121.121 120.200 0.210 0.000 2.208 130 E HA -0.036 4.315 4.350 0.001 0.000 0.193 130 E C 1.755 178.427 176.600 0.120 0.000 0.988 130 E CA 0.540 57.035 56.400 0.158 0.000 0.828 130 E CB 0.068 29.825 29.700 0.095 0.000 0.763 130 E HN 0.170 nan 8.360 nan 0.000 0.478 131 L N -0.301 120.992 121.223 0.117 0.000 1.973 131 L HA 0.003 4.343 4.340 0.001 0.000 0.208 131 L C 2.389 179.320 176.870 0.102 0.000 1.073 131 L CA 1.966 56.864 54.840 0.097 0.000 0.746 131 L CB -1.861 40.261 42.059 0.105 0.000 0.891 131 L HN 0.319 nan 8.230 nan 0.000 0.433 132 G N 0.066 108.933 108.800 0.110 0.000 2.663 132 G HA2 -0.412 3.548 3.960 0.001 0.000 0.222 132 G HA3 -0.412 3.548 3.960 0.001 0.000 0.222 132 G C 1.835 176.821 174.900 0.143 0.000 1.146 132 G CA 1.659 46.822 45.100 0.104 0.000 0.764 132 G HN 0.343 nan 8.290 nan 0.000 0.608 133 K N 0.294 120.816 120.400 0.203 0.000 1.963 133 K HA 0.071 4.392 4.320 0.001 0.000 0.216 133 K C 2.945 179.594 176.600 0.081 0.000 1.045 133 K CA 1.531 57.910 56.287 0.154 0.000 0.954 133 K CB -0.613 31.917 32.500 0.049 0.000 0.732 133 K HN 0.221 nan 8.250 nan 0.000 0.442 134 A N 1.400 124.255 122.820 0.059 0.000 1.899 134 A HA -0.349 3.972 4.320 0.001 0.000 0.230 134 A C 2.078 179.692 177.584 0.049 0.000 1.593 134 A CA 2.876 54.938 52.037 0.042 0.000 0.728 134 A CB -1.591 17.434 19.000 0.042 0.000 0.848 134 A HN 0.497 nan 8.150 nan 0.000 0.490 135 I N -1.075 119.531 120.570 0.061 0.000 2.053 135 I HA -0.371 3.800 4.170 0.001 0.000 0.236 135 I C 2.441 178.600 176.117 0.069 0.000 1.038 135 I CA 2.321 63.660 61.300 0.064 0.000 1.304 135 I CB -1.192 36.848 38.000 0.067 0.000 1.023 135 I HN 0.469 nan 8.210 nan 0.000 0.395 136 E N 1.265 121.510 120.200 0.075 0.000 2.086 136 E HA -0.271 4.079 4.350 0.001 0.000 0.200 136 E C 1.950 178.593 176.600 0.072 0.000 1.012 136 E CA 2.032 58.478 56.400 0.077 0.000 0.812 136 E CB -0.449 29.299 29.700 0.080 0.000 0.743 136 E HN 0.538 nan 8.360 nan 0.000 0.453 137 N N 0.862 119.598 118.700 0.059 0.000 2.149 137 N HA -0.171 4.570 4.740 0.001 0.000 0.188 137 N C 1.550 177.094 175.510 0.057 0.000 1.019 137 N CA 1.133 54.212 53.050 0.048 0.000 0.857 137 N CB -0.204 38.300 38.487 0.029 0.000 0.997 137 N HN 0.115 nan 8.380 nan 0.000 0.426 138 E N -0.365 119.870 120.200 0.058 0.000 2.274 138 E HA 0.026 4.377 4.350 0.001 0.000 0.194 138 E C 1.343 177.996 176.600 0.089 0.000 0.996 138 E CA 0.366 56.803 56.400 0.061 0.000 0.840 138 E CB -0.020 29.708 29.700 0.046 0.000 0.772 138 E HN 0.355 nan 8.360 nan 0.000 0.491 139 I N -0.180 120.452 120.570 0.103 0.000 2.731 139 I HA -0.055 4.115 4.170 0.001 0.000 0.260 139 I C 1.883 178.114 176.117 0.190 0.000 1.138 139 I CA 0.579 61.971 61.300 0.154 0.000 1.461 139 I CB -0.020 38.064 38.000 0.141 0.000 1.128 139 I HN -0.087 nan 8.210 nan 0.000 0.438 140 R N 0.806 121.381 120.500 0.125 0.000 2.189 140 R HA -0.074 4.266 4.340 0.001 0.000 0.218 140 R C 2.065 178.421 176.300 0.094 0.000 1.074 140 R CA 0.618 56.777 56.100 0.098 0.000 0.991 140 R CB -0.527 29.811 30.300 0.063 0.000 0.883 140 R HN 0.414 nan 8.270 nan 0.000 0.457 141 K N 1.115 121.575 120.400 0.099 0.000 1.991 141 K HA -0.162 4.159 4.320 0.001 0.000 0.212 141 K C 1.751 178.425 176.600 0.124 0.000 1.049 141 K CA 1.531 57.871 56.287 0.088 0.000 0.932 141 K CB -0.002 32.543 32.500 0.075 0.000 0.717 141 K HN -0.151 nan 8.250 nan 0.000 0.441 142 R N -0.144 120.480 120.500 0.206 0.000 2.323 142 R HA 0.104 4.444 4.340 0.001 0.000 0.198 142 R C -0.189 176.313 176.300 0.336 0.000 0.988 142 R CA 0.794 57.092 56.100 0.330 0.000 1.041 142 R CB -0.080 30.468 30.300 0.414 0.000 0.926 142 R HN 0.585 nan 8.270 nan 0.000 0.476 143 G N 0.139 109.053 108.800 0.191 0.000 2.438 143 G HA2 -0.266 3.695 3.960 0.001 0.000 0.272 143 G HA3 -0.266 3.695 3.960 0.001 0.000 0.272 143 G C -0.431 174.333 174.900 -0.226 0.000 0.991 143 G CA 0.063 45.153 45.100 -0.018 0.000 1.348 143 G HN 0.234 nan 8.290 nan 0.000 0.483 144 F N -0.271 119.696 119.950 0.027 0.000 3.049 144 F HA 0.806 5.333 4.527 0.001 0.000 0.329 144 F C 0.193 176.008 175.800 0.026 0.000 1.208 144 F CA -1.137 56.879 58.000 0.026 0.000 0.956 144 F CB 1.425 40.446 39.000 0.036 0.000 1.469 144 F HN 0.116 nan 8.300 nan 0.000 0.516 145 K N 2.962 123.539 120.400 0.296 0.000 2.507 145 K HA 0.438 4.758 4.320 0.001 0.000 0.253 145 K C -2.866 173.821 176.600 0.144 0.000 0.969 145 K CA -2.687 53.697 56.287 0.161 0.000 0.908 145 K CB 1.155 33.719 32.500 0.106 0.000 1.127 145 K HN 0.011 nan 8.250 nan 0.000 0.437 146 P HA 0.172 nan 4.420 nan 0.000 0.275 146 P C -0.624 176.731 177.300 0.091 0.000 1.266 146 P CA -0.512 62.653 63.100 0.108 0.000 0.793 146 P CB 0.875 32.628 31.700 0.088 0.000 1.074 147 I N 0.145 120.768 120.570 0.089 0.000 2.404 147 I HA 0.100 4.270 4.170 0.001 0.000 0.293 147 I C 1.552 177.678 176.117 0.016 0.000 0.992 147 I CA -0.514 60.826 61.300 0.067 0.000 1.149 147 I CB 1.200 39.271 38.000 0.118 0.000 1.315 147 I HN 0.095 nan 8.210 nan 0.000 0.446 148 V N 5.678 125.597 119.914 0.009 0.000 2.221 148 V HA -0.250 3.870 4.120 0.001 0.000 0.240 148 V C 1.942 178.013 176.094 -0.037 0.000 1.041 148 V CA 2.207 64.501 62.300 -0.010 0.000 0.991 148 V CB -0.774 31.047 31.823 -0.004 0.000 0.634 148 V HN 0.959 nan 8.190 nan 0.000 0.450 149 N N 0.979 119.656 118.700 -0.037 0.000 2.028 149 N HA -0.139 4.602 4.740 0.001 0.000 0.194 149 N C 0.844 176.300 175.510 -0.090 0.000 1.050 149 N CA 1.071 54.087 53.050 -0.057 0.000 0.848 149 N CB -1.067 37.392 38.487 -0.046 0.000 1.038 149 N HN 0.273 nan 8.380 nan 0.000 0.423 150 L N 2.252 123.416 121.223 -0.098 0.000 2.600 150 L HA 0.167 4.507 4.340 0.001 0.000 0.278 150 L C 0.275 176.885 176.870 -0.433 0.000 1.139 150 L CA 0.449 55.164 54.840 -0.209 0.000 0.933 150 L CB -1.267 40.728 42.059 -0.107 0.000 1.266 150 L HN 0.442 nan 8.230 nan 0.000 0.471 151 S N 1.598 117.110 115.700 -0.313 0.000 2.745 151 S HA 0.821 5.292 4.470 0.001 0.000 0.306 151 S C 0.220 174.718 174.600 -0.170 0.000 1.137 151 S CA -0.537 57.492 58.200 -0.286 0.000 0.900 151 S CB 1.636 64.759 63.200 -0.129 0.000 1.176 151 S HN 0.536 nan 8.310 nan 0.000 0.520 152 G N -0.261 108.459 108.800 -0.133 0.000 2.684 152 G HA2 0.521 4.481 3.960 0.001 0.000 0.255 152 G HA3 0.521 4.481 3.960 0.001 0.000 0.255 152 G C -0.451 174.410 174.900 -0.065 0.000 1.219 152 G CA -0.227 44.819 45.100 -0.090 0.000 0.901 152 G HN 1.205 nan 8.290 nan 0.000 0.548 153 H N -2.778 116.126 119.070 -0.277 0.000 3.017 153 H HA 0.630 5.187 4.556 0.001 0.000 0.346 153 H C -0.529 174.602 175.328 -0.329 0.000 1.286 153 H CA -1.140 54.623 56.048 -0.475 0.000 1.120 153 H CB 1.510 30.450 29.762 -1.370 0.000 1.860 153 H HN 0.582 nan 8.280 nan 0.000 0.542 154 K N 1.779 122.044 120.400 -0.224 0.000 2.154 154 K HA 0.391 4.711 4.320 0.001 0.000 0.264 154 K C -0.515 176.226 176.600 0.235 0.000 1.008 154 K CA -0.683 55.640 56.287 0.061 0.000 0.937 154 K CB 0.621 33.136 32.500 0.026 0.000 1.002 154 K HN 0.631 nan 8.250 nan 0.000 0.469 155 I N -0.637 120.113 120.570 0.299 0.000 2.934 155 I HA 0.569 4.739 4.170 0.001 0.000 0.306 155 I C -0.638 175.612 176.117 0.221 0.000 1.110 155 I CA -0.810 60.647 61.300 0.261 0.000 1.019 155 I CB 1.679 39.821 38.000 0.237 0.000 1.227 155 I HN 0.640 nan 8.210 nan 0.000 0.434 156 E N 1.129 121.439 120.200 0.183 0.000 2.446 156 E HA 0.426 4.777 4.350 0.001 0.000 0.267 156 E C -0.963 175.706 176.600 0.115 0.000 0.955 156 E CA -1.075 55.418 56.400 0.155 0.000 0.842 156 E CB 2.153 31.935 29.700 0.137 0.000 1.504 156 E HN 0.475 nan 8.360 nan 0.000 0.438 157 R N 0.830 121.365 120.500 0.059 0.000 2.421 157 R HA 0.017 4.357 4.340 0.001 0.000 0.305 157 R C -0.464 175.831 176.300 -0.007 0.000 1.039 157 R CA 0.529 56.557 56.100 -0.120 0.000 1.003 157 R CB -0.131 29.976 30.300 -0.322 0.000 0.959 157 R HN 0.532 nan 8.270 nan 0.000 0.427 158 Y N 0.636 120.917 120.300 -0.032 0.000 4.929 158 Y HA -0.279 4.272 4.550 0.001 0.000 0.253 158 Y C -0.508 175.405 175.900 0.021 0.000 0.946 158 Y CA 0.814 58.896 58.100 -0.031 0.000 1.905 158 Y CB -0.951 37.489 38.460 -0.033 0.000 1.400 158 Y HN 0.517 nan 8.280 nan 0.000 0.531 159 K N 0.651 121.162 120.400 0.185 0.000 2.483 159 K HA 0.435 4.755 4.320 0.001 0.000 0.256 159 K C 0.621 177.321 176.600 0.167 0.000 0.961 159 K CA -0.644 55.740 56.287 0.163 0.000 0.873 159 K CB 1.868 34.451 32.500 0.139 0.000 1.107 159 K HN 0.127 nan 8.250 nan 0.000 0.432 160 L N 1.987 123.306 121.223 0.161 0.000 1.910 160 L HA -0.115 4.225 4.340 0.001 0.000 0.221 160 L C 0.850 177.739 176.870 0.031 0.000 1.084 160 L CA 1.850 56.789 54.840 0.164 0.000 0.779 160 L CB -0.366 41.765 42.059 0.120 0.000 0.888 160 L HN 0.774 nan 8.230 nan 0.000 0.432 161 H N -0.451 118.497 119.070 -0.202 0.000 2.768 161 H HA 0.302 4.858 4.556 0.001 0.000 0.219 161 H C 1.249 176.539 175.328 -0.065 0.000 1.898 161 H CA 0.272 56.123 56.048 -0.328 0.000 1.313 161 H CB 0.086 29.616 29.762 -0.387 0.000 1.701 161 H HN 0.491 nan 8.280 nan 0.000 0.534 162 A N 1.657 124.550 122.820 0.121 0.000 2.259 162 A HA 0.183 4.503 4.320 0.001 0.000 0.212 162 A C 1.513 179.154 177.584 0.096 0.000 1.178 162 A CA 1.145 53.252 52.037 0.117 0.000 0.734 162 A CB -0.196 18.889 19.000 0.143 0.000 0.774 162 A HN 0.774 nan 8.150 nan 0.000 0.481 163 G N -1.168 107.701 108.800 0.115 0.000 2.553 163 G HA2 0.233 4.193 3.960 0.001 0.000 0.106 163 G HA3 0.233 4.193 3.960 0.001 0.000 0.106 163 G C -0.664 174.247 174.900 0.018 0.000 1.126 163 G CA -0.415 44.718 45.100 0.055 0.000 1.075 163 G HN 0.289 nan 8.290 nan 0.000 0.472 164 I N 2.557 123.040 120.570 -0.144 0.000 3.417 164 I HA 0.003 4.173 4.170 0.001 0.000 0.317 164 I C 1.377 177.336 176.117 -0.264 0.000 1.257 164 I CA 0.382 61.524 61.300 -0.264 0.000 1.379 164 I CB -1.536 36.203 38.000 -0.435 0.000 1.419 164 I HN 0.651 nan 8.210 nan 0.000 0.507 165 S N 6.778 122.423 115.700 -0.092 0.000 2.423 165 S HA 0.413 4.883 4.470 0.001 0.000 0.302 165 S C 0.118 174.661 174.600 -0.095 0.000 1.143 165 S CA -0.809 57.386 58.200 -0.008 0.000 1.080 165 S CB -0.203 63.031 63.200 0.056 0.000 1.081 165 S HN 0.390 nan 8.310 nan 0.000 0.522 166 I N 4.994 125.475 120.570 -0.148 0.000 2.471 166 I HA 0.195 4.365 4.170 0.001 0.000 0.294 166 I C -2.145 173.937 176.117 -0.057 0.000 1.123 166 I CA -1.852 59.391 61.300 -0.095 0.000 1.336 166 I CB -0.307 37.657 38.000 -0.060 0.000 1.430 166 I HN 0.357 nan 8.210 nan 0.000 0.533 167 P HA 0.113 nan 4.420 nan 0.000 0.274 167 P C -0.463 176.820 177.300 -0.028 0.000 1.237 167 P CA -0.399 62.673 63.100 -0.047 0.000 0.793 167 P CB 0.472 32.145 31.700 -0.045 0.000 0.977 168 N N 0.879 119.557 118.700 -0.036 0.000 2.484 168 N HA 0.226 4.966 4.740 0.001 0.000 0.245 168 N C -0.206 175.320 175.510 0.026 0.000 1.184 168 N CA 0.048 53.098 53.050 -0.000 0.000 0.884 168 N CB -0.364 38.121 38.487 -0.003 0.000 1.182 168 N HN 0.325 nan 8.380 nan 0.000 0.493 169 I N -0.263 120.322 120.570 0.025 0.000 2.908 169 I HA 0.093 4.263 4.170 0.001 0.000 0.300 169 I C -1.359 174.787 176.117 0.048 0.000 1.385 169 I CA -0.968 60.358 61.300 0.044 0.000 1.004 169 I CB 2.264 40.273 38.000 0.014 0.000 1.309 169 I HN 0.019 nan 8.210 nan 0.000 0.449 170 Y N 5.093 125.389 120.300 -0.006 0.000 2.556 170 Y HA 0.464 5.014 4.550 0.001 0.000 0.352 170 Y C -0.106 175.771 175.900 -0.038 0.000 1.006 170 Y CA -0.292 57.798 58.100 -0.016 0.000 1.277 170 Y CB 0.416 38.866 38.460 -0.016 0.000 1.136 170 Y HN 0.421 nan 8.280 nan 0.000 0.523 171 R N 9.064 129.215 120.500 -0.581 0.000 2.275 171 R HA 0.363 4.704 4.340 0.001 0.000 0.326 171 R C -2.316 173.481 176.300 -0.838 0.000 0.973 171 R CA -2.343 53.438 56.100 -0.531 0.000 0.854 171 R CB 0.866 31.032 30.300 -0.222 0.000 1.156 171 R HN 0.418 nan 8.270 nan 0.000 0.487 172 P HA -0.090 nan 4.420 nan 0.000 0.288 172 P C -0.604 176.355 177.300 -0.569 0.000 1.448 172 P CA 0.949 63.561 63.100 -0.813 0.000 0.764 172 P CB -0.085 31.311 31.700 -0.507 0.000 1.472 173 H N -2.400 116.558 119.070 -0.187 0.000 3.360 173 H HA 0.154 4.710 4.556 0.001 0.000 0.262 173 H C 0.188 175.481 175.328 -0.059 0.000 1.149 173 H CA -0.265 55.730 56.048 -0.088 0.000 1.181 173 H CB 0.286 30.000 29.762 -0.081 0.000 1.564 173 H HN 0.081 nan 8.280 nan 0.000 0.565 174 D N 1.471 121.859 120.400 -0.019 0.000 3.008 174 D HA -0.010 4.631 4.640 0.001 0.000 0.242 174 D C -0.270 176.081 176.300 0.085 0.000 1.222 174 D CA -0.109 53.906 54.000 0.026 0.000 0.883 174 D CB -0.385 40.403 40.800 -0.020 0.000 1.110 174 D HN 0.460 nan 8.370 nan 0.000 0.455 175 N N 0.655 119.415 118.700 0.101 0.000 3.243 175 N HA 0.008 4.748 4.740 0.001 0.000 0.310 175 N C -0.963 174.652 175.510 0.174 0.000 1.313 175 N CA -0.380 52.738 53.050 0.114 0.000 1.204 175 N CB -0.285 38.259 38.487 0.095 0.000 1.483 175 N HN 0.339 nan 8.380 nan 0.000 0.553 176 Y N -0.051 120.279 120.300 0.050 0.000 2.393 176 Y HA 0.489 5.039 4.550 0.001 0.000 0.341 176 Y C -0.597 175.355 175.900 0.088 0.000 0.988 176 Y CA -1.421 56.718 58.100 0.064 0.000 1.078 176 Y CB 1.284 39.780 38.460 0.060 0.000 1.203 176 Y HN -0.056 nan 8.280 nan 0.000 0.453 177 V N 7.522 126.950 119.914 -0.811 0.000 2.488 177 V HA 0.147 4.267 4.120 0.001 0.000 0.277 177 V C 0.062 175.738 176.094 -0.696 0.000 1.046 177 V CA -0.540 61.399 62.300 -0.602 0.000 0.986 177 V CB 0.299 31.886 31.823 -0.394 0.000 0.989 177 V HN 0.615 nan 8.190 nan 0.000 0.475 178 L N 4.734 125.803 121.223 -0.257 0.000 2.375 178 L HA 0.718 5.059 4.340 0.001 0.000 0.271 178 L C -0.197 176.586 176.870 -0.145 0.000 1.107 178 L CA -0.661 54.105 54.840 -0.125 0.000 0.806 178 L CB 0.368 42.406 42.059 -0.036 0.000 1.146 178 L HN 0.492 nan 8.230 nan 0.000 0.447 179 K N -0.137 120.193 120.400 -0.117 0.000 2.469 179 K HA 0.324 4.644 4.320 0.001 0.000 0.268 179 K C -1.207 175.345 176.600 -0.080 0.000 1.027 179 K CA -0.906 55.330 56.287 -0.084 0.000 0.893 179 K CB 1.029 33.497 32.500 -0.054 0.000 1.460 179 K HN 0.503 nan 8.250 nan 0.000 0.449 180 E N 0.673 120.839 120.200 -0.056 0.000 2.491 180 E HA 0.164 4.514 4.350 0.001 0.000 0.250 180 E C 0.286 176.862 176.600 -0.040 0.000 1.061 180 E CA 1.198 57.568 56.400 -0.051 0.000 0.942 180 E CB -0.445 29.234 29.700 -0.035 0.000 0.957 180 E HN 0.725 nan 8.360 nan 0.000 0.480 181 G N 4.244 113.009 108.800 -0.057 0.000 2.278 181 G HA2 -0.220 3.741 3.960 0.001 0.000 0.210 181 G HA3 -0.220 3.741 3.960 0.001 0.000 0.210 181 G C 0.023 174.897 174.900 -0.042 0.000 1.000 181 G CA -0.107 44.973 45.100 -0.033 0.000 0.635 181 G HN 0.613 nan 8.290 nan 0.000 0.495 182 D N 0.281 120.628 120.400 -0.088 0.000 2.443 182 D HA 0.482 5.122 4.640 0.001 0.000 0.239 182 D C 0.052 176.145 176.300 -0.345 0.000 1.136 182 D CA 0.851 54.755 54.000 -0.160 0.000 0.879 182 D CB 1.785 42.451 40.800 -0.223 0.000 1.195 182 D HN 0.734 nan 8.370 nan 0.000 0.443 183 V N 4.182 123.883 119.914 -0.356 0.000 2.711 183 V HA 0.561 4.682 4.120 0.001 0.000 0.304 183 V C -1.752 174.303 176.094 -0.065 0.000 1.097 183 V CA -0.549 61.594 62.300 -0.261 0.000 0.906 183 V CB 0.845 32.652 31.823 -0.026 0.000 1.015 183 V HN 0.334 nan 8.190 nan 0.000 0.427 184 F N 3.905 123.865 119.950 0.018 0.000 2.620 184 F HA 0.920 5.448 4.527 0.001 0.000 0.320 184 F C 0.388 176.148 175.800 -0.067 0.000 1.069 184 F CA -1.112 56.867 58.000 -0.034 0.000 0.953 184 F CB 2.025 41.015 39.000 -0.016 0.000 1.322 184 F HN 0.682 nan 8.300 nan 0.000 0.479 185 A N 1.885 124.738 122.820 0.054 0.000 2.291 185 A HA 0.747 5.067 4.320 0.001 0.000 0.311 185 A C -0.823 176.741 177.584 -0.033 0.000 1.224 185 A CA -0.473 51.535 52.037 -0.049 0.000 0.821 185 A CB 0.008 18.852 19.000 -0.260 0.000 1.172 185 A HN 0.643 nan 8.150 nan 0.000 0.494 186 I N 2.525 123.143 120.570 0.080 0.000 2.291 186 I HA 0.155 4.326 4.170 0.001 0.000 0.292 186 I C -0.002 176.188 176.117 0.122 0.000 1.064 186 I CA 0.189 61.541 61.300 0.088 0.000 1.269 186 I CB 0.892 38.963 38.000 0.117 0.000 1.418 186 I HN 0.661 nan 8.210 nan 0.000 0.485 187 E N 8.315 128.557 120.200 0.070 0.000 2.136 187 E HA 0.270 4.621 4.350 0.001 0.000 0.246 187 E C -2.440 174.226 176.600 0.110 0.000 1.017 187 E CA -1.738 54.758 56.400 0.159 0.000 0.883 187 E CB 0.666 30.399 29.700 0.055 0.000 1.199 187 E HN 0.310 nan 8.360 nan 0.000 0.447 188 P HA 0.156 nan 4.420 nan 0.000 0.292 188 P C -1.017 176.631 177.300 0.579 0.000 1.326 188 P CA 0.075 63.348 63.100 0.289 0.000 0.787 188 P CB 0.399 32.231 31.700 0.220 0.000 0.903 189 F N 2.349 122.326 119.950 0.045 0.000 2.508 189 F HA 0.784 5.312 4.527 0.001 0.000 0.325 189 F C 0.710 176.519 175.800 0.016 0.000 1.090 189 F CA -1.011 56.998 58.000 0.014 0.000 0.945 189 F CB 2.042 41.040 39.000 -0.002 0.000 1.156 189 F HN 0.244 nan 8.300 nan 0.000 0.463 190 A N 1.689 124.619 122.820 0.184 0.000 2.507 190 A HA 0.908 5.229 4.320 0.001 0.000 0.284 190 A C -0.549 177.079 177.584 0.074 0.000 1.281 190 A CA -0.507 51.599 52.037 0.114 0.000 0.744 190 A CB 2.129 21.160 19.000 0.052 0.000 1.332 190 A HN 0.711 nan 8.150 nan 0.000 0.454 191 T N -2.461 112.153 114.554 0.101 0.000 2.686 191 T HA 0.366 4.717 4.350 0.001 0.000 0.289 191 T C -0.528 174.285 174.700 0.187 0.000 1.783 191 T CA 0.486 62.637 62.100 0.086 0.000 0.966 191 T CB -0.262 68.637 68.868 0.052 0.000 2.034 191 T HN 1.475 nan 8.240 nan 0.000 0.436 192 I N -1.641 118.995 120.570 0.109 0.000 4.706 192 I HA 0.559 4.730 4.170 0.001 0.000 0.321 192 I C 1.313 177.449 176.117 0.031 0.000 1.249 192 I CA -0.150 61.198 61.300 0.081 0.000 1.321 192 I CB 0.068 38.093 38.000 0.041 0.000 1.342 192 I HN 0.609 nan 8.210 nan 0.000 0.463 193 G N 1.698 110.511 108.800 0.021 0.000 2.778 193 G HA2 0.404 4.364 3.960 0.001 0.000 0.287 193 G HA3 0.404 4.364 3.960 0.001 0.000 0.287 193 G C 1.025 175.934 174.900 0.015 0.000 0.747 193 G CA 0.640 45.746 45.100 0.010 0.000 1.961 193 G HN 0.876 nan 8.290 nan 0.000 0.539 194 A N 1.393 124.221 122.820 0.014 0.000 1.468 194 A HA -0.020 4.301 4.320 0.001 0.000 0.224 194 A C 2.236 179.834 177.584 0.024 0.000 0.358 194 A CA 2.541 54.587 52.037 0.014 0.000 1.097 194 A CB -1.333 17.672 19.000 0.008 0.000 1.465 194 A HN 2.585 nan 8.150 nan 0.000 0.719 195 G N -2.423 106.395 108.800 0.029 0.000 2.276 195 G HA2 0.305 4.265 3.960 0.001 0.000 0.177 195 G HA3 0.305 4.265 3.960 0.001 0.000 0.177 195 G C -0.213 174.705 174.900 0.030 0.000 1.017 195 G CA 0.995 46.117 45.100 0.036 0.000 0.750 195 G HN 1.167 nan 8.290 nan 0.000 0.506 196 Q N -1.092 118.722 119.800 0.023 0.000 2.633 196 Q HA 0.856 5.197 4.340 0.001 0.000 0.292 196 Q C -0.943 175.069 176.000 0.021 0.000 1.089 196 Q CA -0.881 54.932 55.803 0.017 0.000 0.811 196 Q CB 3.266 32.008 28.738 0.005 0.000 1.472 196 Q HN 0.290 nan 8.270 nan 0.000 0.464 197 V N 0.858 120.781 119.914 0.015 0.000 2.888 197 V HA 0.558 4.678 4.120 0.001 0.000 0.309 197 V C -1.597 174.498 176.094 0.002 0.000 1.114 197 V CA -0.624 61.685 62.300 0.015 0.000 0.940 197 V CB 2.192 34.038 31.823 0.038 0.000 1.021 197 V HN 0.643 nan 8.190 nan 0.000 0.426 198 I N 2.810 123.378 120.570 -0.003 0.000 2.797 198 I HA 0.574 4.744 4.170 0.001 0.000 0.307 198 I C 0.116 176.227 176.117 -0.010 0.000 1.033 198 I CA -0.372 60.922 61.300 -0.009 0.000 1.071 198 I CB 2.109 40.102 38.000 -0.013 0.000 1.255 198 I HN 0.728 nan 8.210 nan 0.000 0.445 199 E N 2.776 122.969 120.200 -0.012 0.000 2.398 199 E HA 0.476 4.826 4.350 0.001 0.000 0.263 199 E C -1.419 175.161 176.600 -0.033 0.000 1.046 199 E CA 0.421 56.812 56.400 -0.014 0.000 0.908 199 E CB 0.639 30.327 29.700 -0.021 0.000 0.963 199 E HN 0.381 nan 8.360 nan 0.000 0.431 200 V N 6.016 125.901 119.914 -0.048 0.000 2.752 200 V HA 0.307 4.427 4.120 0.001 0.000 0.302 200 V C -2.413 173.616 176.094 -0.107 0.000 1.133 200 V CA -1.552 60.707 62.300 -0.068 0.000 0.919 200 V CB 2.016 33.804 31.823 -0.059 0.000 1.026 200 V HN 0.717 nan 8.190 nan 0.000 0.429 201 P HA 0.306 nan 4.420 nan 0.000 0.271 201 P C -2.434 174.757 177.300 -0.182 0.000 1.216 201 P CA -0.692 62.320 63.100 -0.146 0.000 0.776 201 P CB 0.701 32.331 31.700 -0.117 0.000 0.881 202 P HA 0.256 nan 4.420 nan 0.000 0.312 202 P C -0.727 176.396 177.300 -0.295 0.000 1.308 202 P CA -0.143 62.795 63.100 -0.270 0.000 0.743 202 P CB 0.486 31.983 31.700 -0.337 0.000 1.364 203 T N -1.013 113.346 114.554 -0.326 0.000 2.840 203 T HA 0.423 4.773 4.350 0.001 0.000 0.287 203 T C 0.747 175.144 174.700 -0.506 0.000 0.991 203 T CA -0.754 61.094 62.100 -0.420 0.000 0.964 203 T CB 0.572 69.172 68.868 -0.448 0.000 0.954 203 T HN 0.210 nan 8.240 nan 0.000 0.438 204 L N 1.233 122.165 121.223 -0.483 0.000 2.664 204 L HA 0.562 4.903 4.340 0.001 0.000 0.233 204 L C 0.057 176.641 176.870 -0.477 0.000 1.113 204 L CA -0.047 54.601 54.840 -0.320 0.000 0.896 204 L CB -1.184 40.811 42.059 -0.108 0.000 1.163 204 L HN 0.586 nan 8.230 nan 0.000 0.497 205 I N -0.012 120.047 120.570 -0.852 0.000 2.545 205 I HA 0.509 4.680 4.170 0.001 0.000 0.292 205 I C -0.765 174.669 176.117 -1.139 0.000 1.040 205 I CA -0.487 60.297 61.300 -0.860 0.000 1.068 205 I CB 2.142 39.762 38.000 -0.633 0.000 1.251 205 I HN -0.128 nan 8.210 nan 0.000 0.424 206 Y N 4.951 124.893 120.300 -0.597 0.000 2.705 206 Y HA 0.825 5.375 4.550 0.001 0.000 0.332 206 Y C -0.188 175.289 175.900 -0.705 0.000 1.157 206 Y CA -1.246 56.578 58.100 -0.460 0.000 1.091 206 Y CB 1.798 40.002 38.460 -0.427 0.000 1.301 206 Y HN 0.484 nan 8.280 nan 0.000 0.488 207 M N 0.034 119.616 119.600 -0.031 0.000 2.490 207 M HA 0.475 4.955 4.480 0.001 0.000 0.286 207 M C -1.987 174.548 176.300 0.392 0.000 1.185 207 M CA -0.912 54.500 55.300 0.188 0.000 0.912 207 M CB 1.942 34.694 32.600 0.253 0.000 1.744 207 M HN 0.633 nan 8.290 nan 0.000 0.494 208 Y N 2.070 122.598 120.300 0.379 0.000 2.511 208 Y HA 0.417 4.967 4.550 0.001 0.000 0.347 208 Y C 0.521 176.521 175.900 0.166 0.000 1.257 208 Y CA 1.392 59.646 58.100 0.257 0.000 1.469 208 Y CB 1.148 39.742 38.460 0.222 0.000 1.353 208 Y HN 0.620 nan 8.280 nan 0.000 0.617 209 V N 0.047 119.590 119.914 -0.619 0.000 3.157 209 V HA 0.412 4.533 4.120 0.001 0.000 0.253 209 V C -0.621 175.071 176.094 -0.671 0.000 1.637 209 V CA 0.336 62.365 62.300 -0.451 0.000 1.058 209 V CB 0.087 31.791 31.823 -0.200 0.000 0.917 209 V HN 0.887 nan 8.190 nan 0.000 0.417 210 R N 0.192 120.037 120.500 -1.092 0.000 2.824 210 R HA 0.444 4.785 4.340 0.001 0.000 0.267 210 R C -2.143 173.951 176.300 -0.343 0.000 1.035 210 R CA -0.333 55.413 56.100 -0.590 0.000 0.887 210 R CB 0.838 30.989 30.300 -0.247 0.000 1.262 210 R HN 0.141 nan 8.270 nan 0.000 0.487 211 D N 1.452 121.866 120.400 0.022 0.000 2.295 211 D HA 0.397 5.038 4.640 0.001 0.000 0.248 211 D C -0.834 175.496 176.300 0.051 0.000 1.154 211 D CA -0.357 53.729 54.000 0.143 0.000 0.857 211 D CB 1.600 42.511 40.800 0.184 0.000 1.117 211 D HN 0.415 nan 8.370 nan 0.000 0.468 212 V N 5.161 125.104 119.914 0.048 0.000 2.325 212 V HA 0.354 4.475 4.120 0.001 0.000 0.280 212 V C -2.107 174.013 176.094 0.042 0.000 1.016 212 V CA -1.820 60.496 62.300 0.027 0.000 0.818 212 V CB 1.011 32.842 31.823 0.013 0.000 1.019 212 V HN 0.605 nan 8.190 nan 0.000 0.434 213 P HA -0.033 nan 4.420 nan 0.000 0.255 213 P C -0.050 177.276 177.300 0.043 0.000 1.161 213 P CA 0.673 63.796 63.100 0.039 0.000 0.768 213 P CB 0.416 32.133 31.700 0.029 0.000 0.746 214 V N 5.184 125.132 119.914 0.056 0.000 2.904 214 V HA 0.175 4.295 4.120 0.001 0.000 0.305 214 V C 1.685 177.816 176.094 0.062 0.000 1.067 214 V CA -0.099 62.238 62.300 0.062 0.000 1.044 214 V CB 1.310 33.182 31.823 0.082 0.000 1.050 214 V HN 0.555 nan 8.190 nan 0.000 0.475 215 R N 2.384 122.915 120.500 0.052 0.000 2.167 215 R HA 0.211 4.551 4.340 0.001 0.000 0.201 215 R C 0.029 176.357 176.300 0.048 0.000 1.024 215 R CA 0.255 56.382 56.100 0.045 0.000 1.053 215 R CB -0.149 30.169 30.300 0.030 0.000 0.987 215 R HN 0.474 nan 8.270 nan 0.000 0.493 216 V N 2.717 122.659 119.914 0.048 0.000 2.470 216 V HA 0.137 4.257 4.120 0.001 0.000 0.276 216 V C 1.553 177.681 176.094 0.057 0.000 1.040 216 V CA 0.045 62.368 62.300 0.038 0.000 1.008 216 V CB 0.869 32.709 31.823 0.028 0.000 0.990 216 V HN 0.371 nan 8.190 nan 0.000 0.477 217 A N 5.444 128.274 122.820 0.017 0.000 2.807 217 A HA -0.317 4.003 4.320 0.001 0.000 0.224 217 A C 1.868 179.448 177.584 -0.007 0.000 1.191 217 A CA 2.551 54.563 52.037 -0.042 0.000 1.069 217 A CB -0.984 17.923 19.000 -0.155 0.000 0.647 217 A HN 1.054 nan 8.150 nan 0.000 0.512 218 Q N 0.376 120.090 119.800 -0.144 0.000 2.576 218 Q HA 0.208 4.548 4.340 0.001 0.000 0.218 218 Q C 1.525 177.636 176.000 0.184 0.000 0.983 218 Q CA 1.728 57.511 55.803 -0.033 0.000 0.920 218 Q CB -1.309 27.373 28.738 -0.093 0.000 0.973 218 Q HN 0.723 nan 8.270 nan 0.000 0.528 219 A N 1.116 124.033 122.820 0.162 0.000 1.854 219 A HA -0.089 4.231 4.320 0.001 0.000 0.214 219 A C 2.190 179.891 177.584 0.194 0.000 1.192 219 A CA 1.184 53.308 52.037 0.145 0.000 0.611 219 A CB -0.439 18.622 19.000 0.102 0.000 0.832 219 A HN 0.292 nan 8.150 nan 0.000 0.442 220 R N -1.308 119.343 120.500 0.252 0.000 2.096 220 R HA -0.156 4.184 4.340 0.001 0.000 0.240 220 R C 1.848 178.212 176.300 0.108 0.000 1.139 220 R CA 2.106 58.313 56.100 0.179 0.000 0.952 220 R CB -0.507 29.918 30.300 0.208 0.000 0.854 220 R HN 0.605 nan 8.270 nan 0.000 0.436 221 F N 0.051 120.011 119.950 0.017 0.000 2.171 221 F HA -0.221 4.307 4.527 0.001 0.000 0.300 221 F C 2.270 178.077 175.800 0.010 0.000 1.090 221 F CA 0.782 58.787 58.000 0.008 0.000 1.293 221 F CB -0.182 38.822 39.000 0.006 0.000 1.013 221 F HN 0.061 nan 8.300 nan 0.000 0.486 222 L N 0.219 121.568 121.223 0.210 0.000 1.973 222 L HA -0.203 4.137 4.340 0.001 0.000 0.208 222 L C 2.494 179.415 176.870 0.085 0.000 1.073 222 L CA 1.161 56.080 54.840 0.132 0.000 0.746 222 L CB -0.621 41.516 42.059 0.130 0.000 0.891 222 L HN 0.214 nan 8.230 nan 0.000 0.433 223 L N -0.993 120.291 121.223 0.102 0.000 2.187 223 L HA -0.092 4.248 4.340 0.001 0.000 0.213 223 L C 2.387 179.256 176.870 -0.001 0.000 1.100 223 L CA 1.924 56.829 54.840 0.107 0.000 0.765 223 L CB -2.067 40.099 42.059 0.177 0.000 0.904 223 L HN 0.116 nan 8.230 nan 0.000 0.437 224 A N 0.280 123.071 122.820 -0.048 0.000 1.872 224 A HA -0.145 4.175 4.320 0.001 0.000 0.214 224 A C 2.407 179.902 177.584 -0.148 0.000 1.187 224 A CA 1.626 53.581 52.037 -0.136 0.000 0.614 224 A CB -0.538 18.326 19.000 -0.228 0.000 0.826 224 A HN 0.460 nan 8.150 nan 0.000 0.442 225 K N -0.032 120.305 120.400 -0.104 0.000 2.097 225 K HA 0.044 4.364 4.320 0.001 0.000 0.205 225 K C 1.608 178.111 176.600 -0.162 0.000 1.050 225 K CA 1.275 57.494 56.287 -0.113 0.000 0.938 225 K CB -0.432 32.044 32.500 -0.041 0.000 0.718 225 K HN 0.462 nan 8.250 nan 0.000 0.442 226 I N 0.677 121.190 120.570 -0.095 0.000 2.179 226 I HA -0.285 3.886 4.170 0.001 0.000 0.242 226 I C 2.432 178.450 176.117 -0.165 0.000 1.088 226 I CA 1.239 62.494 61.300 -0.076 0.000 1.357 226 I CB -0.196 37.813 38.000 0.014 0.000 1.051 226 I HN 0.202 nan 8.210 nan 0.000 0.409 227 K N 0.585 120.843 120.400 -0.237 0.000 1.977 227 K HA -0.272 4.049 4.320 0.001 0.000 0.218 227 K C 2.269 178.694 176.600 -0.291 0.000 1.051 227 K CA 1.818 57.874 56.287 -0.385 0.000 0.953 227 K CB -0.226 32.028 32.500 -0.410 0.000 0.727 227 K HN 0.111 nan 8.250 nan 0.000 0.445 228 R N 1.032 121.379 120.500 -0.256 0.000 2.223 228 R HA -0.267 4.073 4.340 0.001 0.000 0.229 228 R C 2.236 178.372 176.300 -0.274 0.000 1.105 228 R CA 2.532 58.492 56.100 -0.232 0.000 0.880 228 R CB -0.455 29.720 30.300 -0.207 0.000 0.853 228 R HN 0.320 nan 8.270 nan 0.000 0.429 229 E N -1.577 118.380 120.200 -0.406 0.000 2.110 229 E HA -0.208 4.142 4.350 0.001 0.000 0.193 229 E C 1.545 177.794 176.600 -0.586 0.000 0.988 229 E CA 1.537 57.583 56.400 -0.590 0.000 0.804 229 E CB 0.071 29.210 29.700 -0.934 0.000 0.745 229 E HN 0.484 nan 8.360 nan 0.000 0.458 230 Y N -1.205 119.032 120.300 -0.104 0.000 2.539 230 Y HA 0.294 4.844 4.550 0.001 0.000 0.284 230 Y C 1.608 177.487 175.900 -0.035 0.000 1.134 230 Y CA 0.457 58.531 58.100 -0.043 0.000 1.251 230 Y CB -0.197 38.183 38.460 -0.133 0.000 1.260 230 Y HN 0.185 nan 8.280 nan 0.000 0.528 231 G N 0.754 109.572 108.800 0.030 0.000 2.531 231 G HA2 -0.401 3.559 3.960 0.001 0.000 0.274 231 G HA3 -0.401 3.559 3.960 0.001 0.000 0.274 231 G C 1.267 176.255 174.900 0.146 0.000 1.159 231 G CA 1.299 46.383 45.100 -0.027 0.000 0.969 231 G HN 0.459 nan 8.290 nan 0.000 0.554 232 T N 0.072 114.694 114.554 0.114 0.000 2.942 232 T HA 0.380 4.730 4.350 0.001 0.000 0.265 232 T C 1.682 176.516 174.700 0.223 0.000 1.062 232 T CA 1.409 63.625 62.100 0.193 0.000 1.139 232 T CB -0.311 68.630 68.868 0.122 0.000 0.883 232 T HN 0.756 nan 8.240 nan 0.000 0.468 233 L N 1.465 122.811 121.223 0.205 0.000 2.472 233 L HA 0.406 4.747 4.340 0.001 0.000 0.260 233 L C -2.340 174.687 176.870 0.261 0.000 1.209 233 L CA -2.250 52.714 54.840 0.206 0.000 0.817 233 L CB -0.352 41.814 42.059 0.177 0.000 1.106 233 L HN -0.025 nan 8.230 nan 0.000 0.479 234 P HA 0.544 nan 4.420 nan 0.000 0.284 234 P C -1.366 175.802 177.300 -0.220 0.000 1.292 234 P CA -0.479 62.572 63.100 -0.081 0.000 0.800 234 P CB 0.868 32.374 31.700 -0.324 0.000 1.188 235 F N -3.705 115.851 119.950 -0.658 0.000 2.773 235 F HA 0.800 5.328 4.527 0.001 0.000 0.314 235 F C -1.205 174.103 175.800 -0.820 0.000 1.160 235 F CA -1.516 55.677 58.000 -1.346 0.000 0.920 235 F CB 0.284 38.593 39.000 -1.152 0.000 1.323 235 F HN 0.361 nan 8.300 nan 0.000 0.457 236 A N 0.427 122.718 122.820 -0.883 0.000 2.263 236 A HA 0.535 4.856 4.320 0.001 0.000 0.318 236 A C -0.233 177.571 177.584 0.366 0.000 1.111 236 A CA -0.394 51.554 52.037 -0.148 0.000 0.901 236 A CB 0.106 19.108 19.000 0.004 0.000 1.280 236 A HN 1.015 nan 8.150 nan 0.000 0.503 237 Y N -0.350 120.133 120.300 0.305 0.000 2.263 237 Y HA -0.067 4.483 4.550 0.001 0.000 0.292 237 Y C 2.398 178.510 175.900 0.354 0.000 1.130 237 Y CA 1.887 60.187 58.100 0.333 0.000 1.179 237 Y CB -0.130 38.496 38.460 0.275 0.000 0.998 237 Y HN 0.659 nan 8.280 nan 0.000 0.532 238 R N -0.595 120.191 120.500 0.477 0.000 2.105 238 R HA -0.219 4.121 4.340 0.001 0.000 0.239 238 R C 1.819 178.374 176.300 0.425 0.000 1.135 238 R CA 1.934 58.270 56.100 0.393 0.000 0.967 238 R CB -0.860 29.718 30.300 0.464 0.000 0.861 238 R HN 0.424 nan 8.270 nan 0.000 0.442 239 W N 0.426 121.831 121.300 0.175 0.000 2.392 239 W HA -0.073 4.587 4.660 0.001 0.000 0.279 239 W C 1.945 178.549 176.519 0.142 0.000 1.225 239 W CA 0.741 58.179 57.345 0.155 0.000 1.233 239 W CB -0.401 29.147 29.460 0.147 0.000 1.122 239 W HN 0.089 nan 8.180 nan 0.000 0.561 240 L N -1.117 120.327 121.223 0.369 0.000 2.575 240 L HA 0.077 4.418 4.340 0.001 0.000 0.228 240 L C 2.162 179.066 176.870 0.057 0.000 1.075 240 L CA 0.178 55.148 54.840 0.218 0.000 0.867 240 L CB -0.722 41.483 42.059 0.245 0.000 1.097 240 L HN -0.167 nan 8.230 nan 0.000 0.485 241 Q N 1.379 121.150 119.800 -0.047 0.000 2.528 241 Q HA -0.183 4.158 4.340 0.001 0.000 0.217 241 Q C 0.432 176.389 176.000 -0.072 0.000 0.988 241 Q CA 1.179 56.869 55.803 -0.187 0.000 0.900 241 Q CB -0.255 28.337 28.738 -0.244 0.000 0.947 241 Q HN 0.704 nan 8.270 nan 0.000 0.502 242 N N -1.150 117.543 118.700 -0.011 0.000 2.389 242 N HA 0.068 4.808 4.740 0.001 0.000 0.260 242 N C -0.634 174.881 175.510 0.008 0.000 1.191 242 N CA 0.002 53.050 53.050 -0.003 0.000 0.885 242 N CB 0.697 39.185 38.487 0.003 0.000 1.162 242 N HN 0.062 nan 8.380 nan 0.000 0.512 243 D N 0.552 120.959 120.400 0.011 0.000 2.520 243 D HA 0.205 4.846 4.640 0.001 0.000 0.223 243 D C 0.196 176.509 176.300 0.021 0.000 1.186 243 D CA 0.223 54.237 54.000 0.024 0.000 0.821 243 D CB 0.663 41.492 40.800 0.049 0.000 1.072 243 D HN 0.369 nan 8.370 nan 0.000 0.518 244 M N -3.102 116.505 119.600 0.012 0.000 3.231 244 M HA 0.327 4.807 4.480 0.001 0.000 0.282 244 M C -2.575 173.732 176.300 0.012 0.000 1.126 244 M CA -1.136 54.173 55.300 0.015 0.000 0.820 244 M CB 0.948 33.563 32.600 0.025 0.000 1.624 244 M HN -0.434 nan 8.290 nan 0.000 0.535 245 P HA -0.003 nan 4.420 nan 0.000 0.311 245 P C -0.394 176.929 177.300 0.039 0.000 1.543 245 P CA 0.841 63.955 63.100 0.023 0.000 0.766 245 P CB -0.290 31.422 31.700 0.019 0.000 1.711 246 E N -0.621 119.603 120.200 0.040 0.000 3.414 246 E HA -0.273 4.077 4.350 0.001 0.000 0.386 246 E C 1.682 178.368 176.600 0.143 0.000 1.447 246 E CA 2.178 58.625 56.400 0.078 0.000 1.430 246 E CB -2.133 27.617 29.700 0.083 0.000 1.533 246 E HN 0.360 nan 8.360 nan 0.000 0.423 247 G N 1.710 110.586 108.800 0.126 0.000 2.491 247 G HA2 -0.353 3.607 3.960 0.001 0.000 0.218 247 G HA3 -0.353 3.607 3.960 0.001 0.000 0.218 247 G C 1.330 176.287 174.900 0.095 0.000 1.180 247 G CA 1.862 47.032 45.100 0.117 0.000 0.774 247 G HN 0.260 nan 8.290 nan 0.000 0.562 248 Q N 0.091 119.931 119.800 0.068 0.000 2.197 248 Q HA -0.212 4.128 4.340 0.001 0.000 0.211 248 Q C 2.633 178.672 176.000 0.065 0.000 0.993 248 Q CA 1.743 57.576 55.803 0.050 0.000 0.883 248 Q CB -0.765 27.993 28.738 0.034 0.000 0.916 248 Q HN 0.655 nan 8.270 nan 0.000 0.418 249 L N 0.114 121.393 121.223 0.095 0.000 2.023 249 L HA -0.065 4.276 4.340 0.001 0.000 0.205 249 L C 2.356 179.323 176.870 0.162 0.000 1.073 249 L CA 2.211 57.124 54.840 0.121 0.000 0.745 249 L CB -0.813 41.318 42.059 0.119 0.000 0.900 249 L HN 0.040 nan 8.230 nan 0.000 0.435 250 K N -0.138 120.413 120.400 0.251 0.000 2.015 250 K HA -0.217 4.103 4.320 0.001 0.000 0.216 250 K C 2.124 178.739 176.600 0.026 0.000 1.052 250 K CA 2.329 58.703 56.287 0.146 0.000 0.937 250 K CB -0.394 32.136 32.500 0.051 0.000 0.719 250 K HN 0.403 nan 8.250 nan 0.000 0.446 251 L N 0.878 122.123 121.223 0.036 0.000 2.030 251 L HA -0.300 4.041 4.340 0.001 0.000 0.222 251 L C 2.667 179.542 176.870 0.009 0.000 1.082 251 L CA 2.188 57.036 54.840 0.013 0.000 0.785 251 L CB -1.757 40.316 42.059 0.024 0.000 0.895 251 L HN 0.508 nan 8.230 nan 0.000 0.439 252 A N 0.918 123.755 122.820 0.029 0.000 1.953 252 A HA -0.279 4.042 4.320 0.001 0.000 0.212 252 A C 2.195 179.789 177.584 0.016 0.000 1.250 252 A CA 2.427 54.483 52.037 0.032 0.000 0.726 252 A CB -1.283 17.750 19.000 0.054 0.000 0.837 252 A HN 0.571 nan 8.150 nan 0.000 0.481 253 L N -1.958 119.267 121.223 0.002 0.000 2.263 253 L HA -0.195 4.146 4.340 0.001 0.000 0.216 253 L C 2.226 179.053 176.870 -0.072 0.000 1.111 253 L CA 2.572 57.392 54.840 -0.033 0.000 0.773 253 L CB -0.543 41.457 42.059 -0.097 0.000 0.906 253 L HN 0.528 nan 8.230 nan 0.000 0.439 254 K N 0.411 120.764 120.400 -0.079 0.000 2.026 254 K HA -0.144 4.176 4.320 0.001 0.000 0.208 254 K C 1.939 178.520 176.600 -0.033 0.000 1.048 254 K CA 2.223 58.470 56.287 -0.067 0.000 0.929 254 K CB -0.165 32.300 32.500 -0.058 0.000 0.713 254 K HN 0.484 nan 8.250 nan 0.000 0.439 255 T N 1.795 116.341 114.554 -0.014 0.000 2.708 255 T HA -0.172 4.178 4.350 0.001 0.000 0.266 255 T C 1.812 176.516 174.700 0.008 0.000 1.037 255 T CA 1.291 63.391 62.100 0.000 0.000 1.146 255 T CB -0.269 68.607 68.868 0.013 0.000 0.865 255 T HN 0.153 nan 8.240 nan 0.000 0.435 256 L N 0.945 122.179 121.223 0.018 0.000 2.081 256 L HA -0.196 4.144 4.340 0.001 0.000 0.212 256 L C 2.635 179.520 176.870 0.026 0.000 1.080 256 L CA 1.755 56.618 54.840 0.038 0.000 0.754 256 L CB -0.361 41.734 42.059 0.059 0.000 0.893 256 L HN 0.286 nan 8.230 nan 0.000 0.433 257 E N 0.933 121.135 120.200 0.002 0.000 2.007 257 E HA -0.329 4.022 4.350 0.001 0.000 0.203 257 E C 2.006 178.600 176.600 -0.009 0.000 1.020 257 E CA 2.455 58.852 56.400 -0.006 0.000 0.845 257 E CB -0.345 29.338 29.700 -0.029 0.000 0.779 257 E HN 0.533 nan 8.360 nan 0.000 0.466 258 K N 0.538 120.929 120.400 -0.016 0.000 2.074 258 K HA -0.135 4.186 4.320 0.001 0.000 0.209 258 K C 2.171 178.765 176.600 -0.009 0.000 1.048 258 K CA 2.009 58.286 56.287 -0.016 0.000 0.926 258 K CB -0.888 31.602 32.500 -0.017 0.000 0.713 258 K HN 0.218 nan 8.250 nan 0.000 0.444 259 A N 0.508 123.328 122.820 -0.000 0.000 1.917 259 A HA 0.063 4.383 4.320 0.001 0.000 0.219 259 A C 2.094 179.675 177.584 -0.005 0.000 1.182 259 A CA 1.873 53.912 52.037 0.003 0.000 0.633 259 A CB -1.018 17.992 19.000 0.016 0.000 0.819 259 A HN 0.888 nan 8.150 nan 0.000 0.448 260 G N -3.413 105.383 108.800 -0.006 0.000 2.183 260 G HA2 0.144 4.104 3.960 0.001 0.000 0.168 260 G HA3 0.144 4.104 3.960 0.001 0.000 0.168 260 G C 0.930 175.805 174.900 -0.042 0.000 1.008 260 G CA 0.807 45.895 45.100 -0.020 0.000 0.677 260 G HN 1.363 nan 8.290 nan 0.000 0.498 261 A N -0.141 122.668 122.820 -0.017 0.000 2.119 261 A HA 0.566 4.886 4.320 0.001 0.000 0.217 261 A C 1.245 178.799 177.584 -0.051 0.000 1.153 261 A CA 1.635 53.644 52.037 -0.047 0.000 0.692 261 A CB -0.255 18.794 19.000 0.082 0.000 0.799 261 A HN 1.641 nan 8.150 nan 0.000 0.458 262 I N -5.733 114.859 120.570 0.036 0.000 3.093 262 I HA 0.595 4.766 4.170 0.001 0.000 0.308 262 I C -1.434 174.750 176.117 0.110 0.000 1.303 262 I CA -1.220 60.146 61.300 0.111 0.000 0.975 262 I CB 1.192 39.325 38.000 0.222 0.000 1.286 262 I HN 0.121 nan 8.210 nan 0.000 0.459 263 Y N 1.685 121.975 120.300 -0.016 0.000 2.509 263 Y HA 0.809 5.360 4.550 0.001 0.000 0.341 263 Y C -0.176 175.679 175.900 -0.075 0.000 1.038 263 Y CA -0.423 57.613 58.100 -0.107 0.000 1.089 263 Y CB 2.290 40.599 38.460 -0.252 0.000 1.241 263 Y HN 0.886 nan 8.280 nan 0.000 0.468 264 G N 4.645 112.831 108.800 -1.024 0.000 2.938 264 G HA2 0.276 4.236 3.960 0.001 0.000 0.308 264 G HA3 0.276 4.236 3.960 0.001 0.000 0.308 264 G C -1.918 172.422 174.900 -0.933 0.000 1.422 264 G CA -0.505 44.147 45.100 -0.747 0.000 1.071 264 G HN 0.665 nan 8.290 nan 0.000 0.530 265 Y N 3.172 123.092 120.300 -0.634 0.000 2.677 265 Y HA 0.100 4.650 4.550 0.001 0.000 0.335 265 Y C -1.381 174.303 175.900 -0.361 0.000 1.162 265 Y CA -1.377 56.547 58.100 -0.293 0.000 1.483 265 Y CB 0.815 39.062 38.460 -0.356 0.000 1.209 265 Y HN 0.429 nan 8.280 nan 0.000 0.528 266 P HA 0.081 nan 4.420 nan 0.000 0.285 266 P C -0.564 176.711 177.300 -0.041 0.000 1.372 266 P CA 0.092 63.111 63.100 -0.136 0.000 0.764 266 P CB 0.536 32.170 31.700 -0.110 0.000 1.744 267 V N -1.358 118.540 119.914 -0.027 0.000 3.160 267 V HA 0.384 4.505 4.120 0.001 0.000 0.310 267 V C -0.596 175.503 176.094 0.008 0.000 1.181 267 V CA -0.768 61.535 62.300 0.005 0.000 1.047 267 V CB 2.026 33.806 31.823 -0.072 0.000 1.068 267 V HN 0.120 nan 8.190 nan 0.000 0.441 268 L N 2.121 123.341 121.223 -0.004 0.000 2.354 268 L HA 0.689 5.030 4.340 0.001 0.000 0.269 268 L C -0.435 176.428 176.870 -0.012 0.000 1.005 268 L CA -0.507 54.324 54.840 -0.015 0.000 0.819 268 L CB 1.742 43.777 42.059 -0.040 0.000 1.311 268 L HN 0.706 nan 8.230 nan 0.000 0.423 269 K N 1.717 122.111 120.400 -0.010 0.000 2.482 269 K HA 0.181 4.501 4.320 0.001 0.000 0.251 269 K C -0.419 176.179 176.600 -0.004 0.000 0.936 269 K CA -0.605 55.677 56.287 -0.008 0.000 0.791 269 K CB 2.040 34.533 32.500 -0.012 0.000 1.213 269 K HN 0.486 nan 8.250 nan 0.000 0.428 270 E N 5.886 126.083 120.200 -0.005 0.000 2.562 270 E HA -0.083 4.267 4.350 0.001 0.000 0.241 270 E C 1.380 177.979 176.600 -0.001 0.000 1.136 270 E CA 0.286 56.686 56.400 0.001 0.000 0.952 270 E CB -0.301 29.393 29.700 -0.010 0.000 0.975 270 E HN 0.677 nan 8.360 nan 0.000 0.494 271 I N 2.209 122.780 120.570 0.002 0.000 2.247 271 I HA -0.373 3.797 4.170 0.001 0.000 0.249 271 I C 1.073 177.187 176.117 -0.005 0.000 1.027 271 I CA 1.704 63.003 61.300 -0.002 0.000 1.316 271 I CB -0.301 37.699 38.000 -0.000 0.000 1.007 271 I HN 0.253 nan 8.210 nan 0.000 0.430 272 R N 1.519 122.017 120.500 -0.004 0.000 2.795 272 R HA 0.278 4.619 4.340 0.001 0.000 0.320 272 R C -0.143 176.151 176.300 -0.010 0.000 1.223 272 R CA -0.040 56.056 56.100 -0.006 0.000 1.305 272 R CB 0.029 30.326 30.300 -0.005 0.000 1.318 272 R HN 0.416 nan 8.270 nan 0.000 0.636 273 N N -0.467 118.226 118.700 -0.012 0.000 2.732 273 N HA -0.162 4.578 4.740 0.001 0.000 0.250 273 N C 0.410 175.900 175.510 -0.032 0.000 1.097 273 N CA 1.260 54.299 53.050 -0.019 0.000 0.812 273 N CB -0.866 37.613 38.487 -0.015 0.000 1.148 273 N HN 0.544 nan 8.380 nan 0.000 0.572 274 G N 0.997 109.781 108.800 -0.027 0.000 2.380 274 G HA2 0.312 4.273 3.960 0.001 0.000 0.242 274 G HA3 0.312 4.273 3.960 0.001 0.000 0.242 274 G C 0.709 175.569 174.900 -0.066 0.000 1.298 274 G CA -0.347 44.733 45.100 -0.034 0.000 0.878 274 G HN 0.218 nan 8.290 nan 0.000 0.542 275 I N 2.829 123.326 120.570 -0.122 0.000 2.769 275 I HA -0.087 4.083 4.170 0.001 0.000 0.285 275 I C 1.215 177.242 176.117 -0.150 0.000 1.173 275 I CA -0.224 60.946 61.300 -0.215 0.000 1.389 275 I CB 0.049 37.754 38.000 -0.491 0.000 1.404 275 I HN 0.313 nan 8.210 nan 0.000 0.544 276 V N 4.934 124.770 119.914 -0.130 0.000 2.357 276 V HA 0.293 4.414 4.120 0.001 0.000 0.239 276 V C 1.073 177.063 176.094 -0.174 0.000 1.168 276 V CA -0.855 61.367 62.300 -0.130 0.000 1.262 276 V CB -1.374 30.361 31.823 -0.146 0.000 1.314 276 V HN 0.745 nan 8.190 nan 0.000 0.486 277 A N 4.324 127.066 122.820 -0.130 0.000 2.445 277 A HA 0.590 4.911 4.320 0.001 0.000 0.242 277 A C 0.233 177.691 177.584 -0.210 0.000 1.075 277 A CA -0.144 51.809 52.037 -0.139 0.000 0.777 277 A CB 0.661 19.608 19.000 -0.089 0.000 1.013 277 A HN 1.114 nan 8.150 nan 0.000 0.493 278 Q N 0.757 120.363 119.800 -0.323 0.000 2.430 278 Q HA 0.554 4.895 4.340 0.001 0.000 0.253 278 Q C -2.501 173.265 176.000 -0.390 0.000 0.945 278 Q CA -0.391 55.171 55.803 -0.402 0.000 0.964 278 Q CB 1.038 29.249 28.738 -0.877 0.000 1.460 278 Q HN 0.592 nan 8.270 nan 0.000 0.428 279 F N 1.656 121.674 119.950 0.114 0.000 2.581 279 F HA 0.522 5.049 4.527 0.001 0.000 0.311 279 F C -0.755 175.176 175.800 0.219 0.000 1.113 279 F CA -0.461 57.622 58.000 0.138 0.000 0.935 279 F CB 2.315 41.391 39.000 0.128 0.000 1.232 279 F HN 0.609 nan 8.300 nan 0.000 0.445 280 E N 3.496 123.972 120.200 0.461 0.000 2.331 280 E HA 0.409 4.759 4.350 0.001 0.000 0.275 280 E C -1.965 174.764 176.600 0.215 0.000 0.895 280 E CA -0.524 56.071 56.400 0.325 0.000 0.753 280 E CB 1.980 31.835 29.700 0.258 0.000 1.216 280 E HN 0.755 nan 8.360 nan 0.000 0.434 281 H N 1.554 120.703 119.070 0.131 0.000 2.974 281 H HA 0.314 4.870 4.556 0.001 0.000 0.366 281 H C -1.078 174.291 175.328 0.068 0.000 1.155 281 H CA -0.684 55.419 56.048 0.092 0.000 1.186 281 H CB 2.543 32.343 29.762 0.064 0.000 1.799 281 H HN 0.462 nan 8.280 nan 0.000 0.541 282 T N 4.547 119.201 114.554 0.167 0.000 2.859 282 T HA 0.455 4.805 4.350 0.001 0.000 0.281 282 T C 0.402 175.159 174.700 0.096 0.000 1.005 282 T CA -0.644 61.522 62.100 0.110 0.000 1.025 282 T CB 1.065 69.983 68.868 0.083 0.000 0.977 282 T HN 0.452 nan 8.240 nan 0.000 0.458 283 I N 0.312 120.915 120.570 0.056 0.000 3.467 283 I HA 0.704 4.874 4.170 0.001 0.000 0.314 283 I C -1.804 174.281 176.117 -0.054 0.000 1.177 283 I CA -1.737 59.568 61.300 0.008 0.000 0.943 283 I CB 2.028 40.026 38.000 -0.002 0.000 1.338 283 I HN 0.613 nan 8.210 nan 0.000 0.482 284 I N 2.099 122.620 120.570 -0.083 0.000 2.571 284 I HA 0.553 4.724 4.170 0.001 0.000 0.289 284 I C -0.420 175.619 176.117 -0.130 0.000 1.115 284 I CA -0.799 60.423 61.300 -0.130 0.000 1.045 284 I CB 0.819 38.767 38.000 -0.087 0.000 1.238 284 I HN 0.440 nan 8.210 nan 0.000 0.424 285 V N 3.455 123.258 119.914 -0.184 0.000 2.732 285 V HA 0.556 4.677 4.120 0.001 0.000 0.297 285 V C 0.790 176.823 176.094 -0.102 0.000 1.060 285 V CA -0.017 62.199 62.300 -0.140 0.000 1.038 285 V CB 0.922 32.644 31.823 -0.167 0.000 1.003 285 V HN 0.999 nan 8.190 nan 0.000 0.481 286 E N 2.514 122.670 120.200 -0.074 0.000 3.454 286 E HA 0.268 4.619 4.350 0.001 0.000 0.208 286 E C 0.425 176.996 176.600 -0.048 0.000 1.153 286 E CA -0.201 56.165 56.400 -0.057 0.000 1.553 286 E CB 0.426 30.096 29.700 -0.049 0.000 1.423 286 E HN 0.657 nan 8.360 nan 0.000 0.662 287 K N 0.687 121.061 120.400 -0.043 0.000 1.609 287 K HA 0.109 4.430 4.320 0.001 0.000 0.286 287 K C 0.146 176.727 176.600 -0.032 0.000 0.772 287 K CA 0.438 56.704 56.287 -0.035 0.000 0.371 287 K CB -0.570 31.913 32.500 -0.029 0.000 2.803 287 K HN -0.064 nan 8.250 nan 0.000 0.991 288 D N 1.304 121.688 120.400 -0.026 0.000 2.239 288 D HA -0.062 4.578 4.640 0.001 0.000 0.202 288 D C 0.546 176.831 176.300 -0.024 0.000 0.993 288 D CA 1.789 55.776 54.000 -0.023 0.000 0.874 288 D CB 0.090 40.878 40.800 -0.020 0.000 0.922 288 D HN 0.326 nan 8.370 nan 0.000 0.464 289 S N -2.034 113.649 115.700 -0.028 0.000 2.900 289 S HA 0.761 5.232 4.470 0.001 0.000 0.320 289 S C -1.165 173.412 174.600 -0.038 0.000 1.130 289 S CA -0.547 57.636 58.200 -0.030 0.000 0.863 289 S CB 1.351 64.535 63.200 -0.028 0.000 1.295 289 S HN -0.010 nan 8.310 nan 0.000 0.596 290 V N -0.253 119.638 119.914 -0.038 0.000 3.253 290 V HA 0.831 4.951 4.120 0.001 0.000 0.300 290 V C -1.558 174.515 176.094 -0.036 0.000 1.398 290 V CA -1.000 61.273 62.300 -0.045 0.000 1.067 290 V CB 1.285 33.079 31.823 -0.048 0.000 1.102 290 V HN 1.002 nan 8.190 nan 0.000 0.455 291 I N 1.047 121.597 120.570 -0.034 0.000 2.686 291 I HA 0.846 5.016 4.170 0.001 0.000 0.295 291 I C -0.518 175.598 176.117 -0.001 0.000 1.114 291 I CA -0.931 60.357 61.300 -0.020 0.000 1.038 291 I CB 2.421 40.407 38.000 -0.024 0.000 1.238 291 I HN 1.097 nan 8.210 nan 0.000 0.420 292 V N 3.413 123.336 119.914 0.015 0.000 2.320 292 V HA 0.384 4.504 4.120 0.001 0.000 0.265 292 V C 0.997 177.131 176.094 0.067 0.000 1.048 292 V CA 0.472 62.808 62.300 0.061 0.000 0.865 292 V CB -0.258 31.607 31.823 0.070 0.000 1.043 292 V HN 0.966 nan 8.190 nan 0.000 0.474 293 T N 1.348 115.940 114.554 0.064 0.000 2.962 293 T HA -0.103 4.247 4.350 0.001 0.000 0.270 293 T C 1.171 175.907 174.700 0.059 0.000 1.088 293 T CA 1.395 63.522 62.100 0.045 0.000 1.127 293 T CB -0.506 68.385 68.868 0.038 0.000 0.883 293 T HN 0.995 nan 8.240 nan 0.000 0.493 294 T N -0.070 114.544 114.554 0.101 0.000 3.256 294 T HA 0.375 4.725 4.350 0.001 0.000 0.249 294 T C -0.008 174.804 174.700 0.186 0.000 0.975 294 T CA -0.787 61.356 62.100 0.071 0.000 1.011 294 T CB -0.496 68.341 68.868 -0.052 0.000 1.127 294 T HN 0.525 nan 8.240 nan 0.000 0.543 295 E N 0.000 120.292 120.200 0.153 0.000 2.725 295 E HA 0.000 4.350 4.350 0.001 0.000 0.291 295 E CA 0.000 56.482 56.400 0.136 0.000 0.976 295 E CB 0.000 29.746 29.700 0.077 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440