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 1xgn_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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 D N 1.807 122.075 120.400 -0.221 0.000 3.057 2 D HA 0.211 4.851 4.640 -0.000 0.000 0.246 2 D C 1.262 177.271 176.300 -0.486 0.000 1.238 2 D CA 0.486 54.249 54.000 -0.395 0.000 0.949 2 D CB -0.180 40.283 40.800 -0.561 0.000 1.086 2 D HN 0.723 nan 8.370 nan 0.000 0.487 3 T N -2.180 112.223 114.554 -0.252 0.000 2.897 3 T HA -0.209 4.141 4.350 -0.000 0.000 0.271 3 T C 1.505 176.106 174.700 -0.165 0.000 1.084 3 T CA 0.956 62.952 62.100 -0.173 0.000 1.123 3 T CB 0.048 68.868 68.868 -0.080 0.000 0.865 3 T HN 0.029 nan 8.240 nan 0.000 0.496 4 E N 1.201 121.299 120.200 -0.171 0.000 2.204 4 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 4 E C 2.184 178.700 176.600 -0.140 0.000 0.990 4 E CA 0.982 57.307 56.400 -0.126 0.000 0.821 4 E CB -0.159 29.478 29.700 -0.106 0.000 0.750 4 E HN 0.512 nan 8.360 nan 0.000 0.477 5 K N 0.202 120.457 120.400 -0.243 0.000 1.991 5 K HA 0.059 4.379 4.320 -0.000 0.000 0.208 5 K C 1.951 178.484 176.600 -0.111 0.000 1.038 5 K CA 0.607 56.767 56.287 -0.210 0.000 0.943 5 K CB -0.425 31.832 32.500 -0.404 0.000 0.736 5 K HN -0.031 nan 8.250 nan 0.000 0.440 6 L N 0.373 121.507 121.223 -0.147 0.000 2.064 6 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 6 L C 2.533 179.407 176.870 0.007 0.000 1.077 6 L CA 1.432 56.283 54.840 0.019 0.000 0.766 6 L CB -0.356 41.720 42.059 0.027 0.000 0.890 6 L HN 0.283 nan 8.230 nan 0.000 0.435 7 M N -0.450 119.130 119.600 -0.034 0.000 2.077 7 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 7 M C 2.259 178.549 176.300 -0.017 0.000 1.070 7 M CA 1.721 57.007 55.300 -0.024 0.000 1.125 7 M CB -0.120 32.457 32.600 -0.038 0.000 1.339 7 M HN -0.112 nan 8.290 nan 0.000 0.409 8 K N 0.056 120.440 120.400 -0.027 0.000 2.152 8 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 8 K C 1.616 178.212 176.600 -0.006 0.000 1.048 8 K CA 1.665 57.940 56.287 -0.020 0.000 0.933 8 K CB -0.402 32.081 32.500 -0.028 0.000 0.721 8 K HN 0.413 nan 8.250 nan 0.000 0.447 9 A N -0.226 122.600 122.820 0.010 0.000 1.872 9 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 9 A C 2.416 180.014 177.584 0.024 0.000 1.187 9 A CA 1.539 53.590 52.037 0.024 0.000 0.614 9 A CB -1.270 17.769 19.000 0.065 0.000 0.826 9 A HN 0.436 nan 8.150 nan 0.000 0.442 10 G N -0.355 108.461 108.800 0.028 0.000 2.469 10 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 10 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 10 G C 1.458 176.367 174.900 0.016 0.000 1.150 10 G CA 1.241 46.358 45.100 0.028 0.000 0.763 10 G HN 0.660 nan 8.290 nan 0.000 0.561 11 E N -0.004 120.198 120.200 0.004 0.000 2.058 11 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 11 E C 2.527 179.128 176.600 0.002 0.000 0.997 11 E CA 1.037 57.436 56.400 -0.001 0.000 0.801 11 E CB -0.200 29.495 29.700 -0.008 0.000 0.746 11 E HN 0.545 nan 8.360 nan 0.000 0.450 12 I N 0.766 121.335 120.570 -0.001 0.000 2.226 12 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 12 I C 2.599 178.717 176.117 0.002 0.000 1.100 12 I CA 0.860 62.158 61.300 -0.004 0.000 1.374 12 I CB -0.451 37.540 38.000 -0.014 0.000 1.057 12 I HN 0.196 nan 8.210 nan 0.000 0.413 13 A N 1.299 124.124 122.820 0.008 0.000 1.869 13 A HA -0.337 3.982 4.320 -0.000 0.000 0.218 13 A C 2.381 179.983 177.584 0.030 0.000 1.203 13 A CA 2.513 54.560 52.037 0.018 0.000 0.638 13 A CB -0.783 18.238 19.000 0.036 0.000 0.831 13 A HN 0.408 nan 8.150 nan 0.000 0.450 14 K N -0.600 119.821 120.400 0.036 0.000 1.987 14 K HA -0.271 4.049 4.320 -0.000 0.000 0.216 14 K C 2.056 178.675 176.600 0.031 0.000 1.051 14 K CA 2.007 58.319 56.287 0.042 0.000 0.942 14 K CB -0.191 32.325 32.500 0.028 0.000 0.722 14 K HN 0.272 nan 8.250 nan 0.000 0.444 15 K N 0.647 121.058 120.400 0.019 0.000 2.020 15 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 15 K C 2.188 178.796 176.600 0.013 0.000 1.050 15 K CA 1.486 57.781 56.287 0.013 0.000 0.929 15 K CB -1.176 31.328 32.500 0.006 0.000 0.714 15 K HN 0.248 nan 8.250 nan 0.000 0.443 16 V N 2.071 121.991 119.914 0.011 0.000 2.626 16 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 16 V C 2.617 178.720 176.094 0.015 0.000 1.067 16 V CA 1.325 63.631 62.300 0.010 0.000 1.081 16 V CB -0.266 31.560 31.823 0.004 0.000 0.686 16 V HN 0.289 nan 8.190 nan 0.000 0.468 17 R N -0.254 120.258 120.500 0.020 0.000 2.073 17 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 17 R C 2.233 178.545 176.300 0.020 0.000 1.134 17 R CA 1.869 57.982 56.100 0.023 0.000 0.952 17 R CB -0.298 30.025 30.300 0.037 0.000 0.850 17 R HN 0.557 nan 8.270 nan 0.000 0.433 18 E N 1.006 121.221 120.200 0.024 0.000 2.038 18 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 18 E C 1.990 178.599 176.600 0.015 0.000 1.000 18 E CA 1.361 57.774 56.400 0.022 0.000 0.803 18 E CB -0.196 29.518 29.700 0.023 0.000 0.750 18 E HN 0.382 nan 8.360 nan 0.000 0.448 19 K N 0.550 120.957 120.400 0.013 0.000 2.063 19 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 19 K C 2.211 178.817 176.600 0.010 0.000 1.048 19 K CA 1.102 57.395 56.287 0.010 0.000 0.928 19 K CB -0.202 32.304 32.500 0.010 0.000 0.713 19 K HN 0.066 nan 8.250 nan 0.000 0.442 20 A N 1.763 124.590 122.820 0.011 0.000 1.917 20 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 20 A C 2.126 179.713 177.584 0.004 0.000 1.182 20 A CA 1.436 53.480 52.037 0.011 0.000 0.633 20 A CB -0.641 18.367 19.000 0.013 0.000 0.819 20 A HN 0.196 nan 8.150 nan 0.000 0.448 21 I N -0.460 120.111 120.570 0.001 0.000 2.127 21 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 21 I C 2.414 178.529 176.117 -0.003 0.000 1.075 21 I CA 1.618 62.916 61.300 -0.005 0.000 1.334 21 I CB -0.260 37.740 38.000 0.001 0.000 1.040 21 I HN 0.275 nan 8.210 nan 0.000 0.405 22 K N 0.523 120.924 120.400 0.002 0.000 2.103 22 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 22 K C 2.040 178.640 176.600 0.000 0.000 1.048 22 K CA 1.385 57.673 56.287 0.001 0.000 0.930 22 K CB -0.486 32.016 32.500 0.004 0.000 0.716 22 K HN 0.302 nan 8.250 nan 0.000 0.444 23 L N 0.966 122.190 121.223 0.003 0.000 2.156 23 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 23 L C 1.180 178.050 176.870 0.000 0.000 1.095 23 L CA 0.469 55.311 54.840 0.004 0.000 0.770 23 L CB -0.503 41.562 42.059 0.009 0.000 0.914 23 L HN -0.031 nan 8.230 nan 0.000 0.439 24 A N 1.287 124.106 122.820 -0.003 0.000 2.898 24 A HA 0.168 4.488 4.320 -0.000 0.000 0.288 24 A C 0.315 177.890 177.584 -0.015 0.000 1.771 24 A CA 0.258 52.290 52.037 -0.009 0.000 1.383 24 A CB -0.774 18.217 19.000 -0.014 0.000 1.028 24 A HN 0.288 nan 8.150 nan 0.000 0.595 25 R N 1.792 122.285 120.500 -0.012 0.000 2.873 25 R HA 0.507 4.847 4.340 -0.000 0.000 0.264 25 R C -2.893 173.397 176.300 -0.017 0.000 1.026 25 R CA -2.189 53.902 56.100 -0.015 0.000 1.002 25 R CB 0.856 31.150 30.300 -0.010 0.000 1.174 25 R HN 0.244 nan 8.270 nan 0.000 0.488 26 P HA 0.027 nan 4.420 nan 0.000 0.269 26 P C 0.454 177.745 177.300 -0.014 0.000 1.209 26 P CA 0.873 63.961 63.100 -0.020 0.000 0.776 26 P CB 0.748 32.436 31.700 -0.021 0.000 0.876 27 G N 1.579 110.371 108.800 -0.013 0.000 2.417 27 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.233 27 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.233 27 G C 0.329 175.225 174.900 -0.008 0.000 1.103 27 G CA 0.253 45.347 45.100 -0.009 0.000 0.647 27 G HN 0.611 nan 8.290 nan 0.000 0.512 28 M N 2.698 122.294 119.600 -0.007 0.000 2.286 28 M HA 0.372 4.851 4.480 -0.000 0.000 0.365 28 M C 0.530 176.828 176.300 -0.003 0.000 1.443 28 M CA -0.037 55.261 55.300 -0.003 0.000 0.951 28 M CB 0.146 32.745 32.600 -0.002 0.000 1.961 28 M HN 0.391 nan 8.290 nan 0.000 0.468 29 L N 5.905 127.128 121.223 0.000 0.000 2.367 29 L HA 0.043 4.382 4.340 -0.000 0.000 0.275 29 L C 0.749 177.622 176.870 0.005 0.000 1.129 29 L CA -0.487 54.352 54.840 -0.001 0.000 0.839 29 L CB 0.803 42.863 42.059 0.002 0.000 1.133 29 L HN 0.956 nan 8.230 nan 0.000 0.453 30 L N 4.803 126.027 121.223 0.002 0.000 2.012 30 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 30 L C 1.978 178.873 176.870 0.041 0.000 1.073 30 L CA 1.641 56.495 54.840 0.023 0.000 0.748 30 L CB -0.645 41.430 42.059 0.026 0.000 0.891 30 L HN 0.671 nan 8.230 nan 0.000 0.431 31 L N -0.489 120.746 121.223 0.021 0.000 2.013 31 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 31 L C 2.398 179.300 176.870 0.054 0.000 1.073 31 L CA 2.071 56.931 54.840 0.033 0.000 0.753 31 L CB -0.684 41.379 42.059 0.007 0.000 0.890 31 L HN 0.477 nan 8.230 nan 0.000 0.432 32 E N -0.224 120.000 120.200 0.040 0.000 2.012 32 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 32 E C 2.290 178.919 176.600 0.048 0.000 1.007 32 E CA 1.469 57.894 56.400 0.041 0.000 0.816 32 E CB -0.274 29.443 29.700 0.028 0.000 0.762 32 E HN 0.465 nan 8.360 nan 0.000 0.451 33 L N 0.601 121.850 121.223 0.042 0.000 2.021 33 L HA -0.322 4.018 4.340 -0.000 0.000 0.215 33 L C 2.415 179.322 176.870 0.062 0.000 1.074 33 L CA 1.559 56.425 54.840 0.043 0.000 0.760 33 L CB -0.379 41.703 42.059 0.037 0.000 0.889 33 L HN 0.189 nan 8.230 nan 0.000 0.433 34 A N -0.213 122.655 122.820 0.080 0.000 1.849 34 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 34 A C 2.024 179.676 177.584 0.114 0.000 1.202 34 A CA 2.098 54.200 52.037 0.109 0.000 0.629 34 A CB -0.760 18.317 19.000 0.128 0.000 0.834 34 A HN 0.594 nan 8.150 nan 0.000 0.447 35 E N 0.022 120.288 120.200 0.109 0.000 2.085 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 35 E C 2.380 179.022 176.600 0.069 0.000 0.994 35 E CA 1.438 57.899 56.400 0.101 0.000 0.801 35 E CB -0.371 29.382 29.700 0.088 0.000 0.743 35 E HN 0.597 nan 8.360 nan 0.000 0.453 36 S N 1.313 117.046 115.700 0.054 0.000 2.353 36 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 36 S C 2.161 176.783 174.600 0.037 0.000 1.035 36 S CA 1.056 59.279 58.200 0.038 0.000 1.025 36 S CB -0.323 62.896 63.200 0.031 0.000 0.902 36 S HN 0.204 nan 8.310 nan 0.000 0.440 37 I N 1.593 122.190 120.570 0.046 0.000 2.076 37 I HA -0.238 3.932 4.170 -0.000 0.000 0.237 37 I C 2.604 178.746 176.117 0.042 0.000 1.059 37 I CA 1.531 62.855 61.300 0.041 0.000 1.317 37 I CB -0.628 37.403 38.000 0.052 0.000 1.037 37 I HN 0.328 nan 8.210 nan 0.000 0.398 38 E N 0.699 120.941 120.200 0.070 0.000 2.171 38 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 38 E C 2.063 178.679 176.600 0.026 0.000 0.997 38 E CA 1.346 57.789 56.400 0.073 0.000 0.810 38 E CB -0.027 29.762 29.700 0.147 0.000 0.738 38 E HN 0.293 nan 8.360 nan 0.000 0.467 39 K N 0.179 120.593 120.400 0.023 0.000 2.155 39 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 39 K C 1.827 178.425 176.600 -0.004 0.000 1.052 39 K CA 0.713 57.001 56.287 0.002 0.000 0.948 39 K CB -0.135 32.370 32.500 0.008 0.000 0.728 39 K HN 0.115 nan 8.250 nan 0.000 0.448 40 M N -0.170 119.432 119.600 0.004 0.000 2.229 40 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 40 M C 1.477 177.771 176.300 -0.010 0.000 1.063 40 M CA 1.277 56.577 55.300 -0.001 0.000 1.114 40 M CB -0.021 32.582 32.600 0.004 0.000 1.387 40 M HN 0.035 nan 8.290 nan 0.000 0.420 41 I N 0.456 121.019 120.570 -0.012 0.000 2.118 41 I HA -0.383 3.786 4.170 -0.000 0.000 0.241 41 I C 2.349 178.445 176.117 -0.036 0.000 1.070 41 I CA 1.821 63.106 61.300 -0.025 0.000 1.327 41 I CB -0.364 37.619 38.000 -0.029 0.000 1.034 41 I HN 0.355 nan 8.210 nan 0.000 0.405 42 M N -0.483 119.094 119.600 -0.039 0.000 2.067 42 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 42 M C 2.333 178.611 176.300 -0.036 0.000 1.069 42 M CA 1.893 57.165 55.300 -0.047 0.000 1.117 42 M CB -0.750 31.819 32.600 -0.053 0.000 1.334 42 M HN 0.274 nan 8.290 nan 0.000 0.407 43 E N 0.638 120.822 120.200 -0.026 0.000 2.333 43 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 43 E C 1.386 177.974 176.600 -0.019 0.000 1.010 43 E CA 0.818 57.206 56.400 -0.019 0.000 0.841 43 E CB 0.107 29.800 29.700 -0.013 0.000 0.757 43 E HN 0.409 nan 8.360 nan 0.000 0.508 44 L N -0.230 120.980 121.223 -0.022 0.000 2.607 44 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 44 L C 1.414 178.269 176.870 -0.025 0.000 1.123 44 L CA 1.153 55.981 54.840 -0.020 0.000 0.890 44 L CB 0.091 42.139 42.059 -0.018 0.000 1.103 44 L HN 0.457 nan 8.230 nan 0.000 0.468 45 G N -0.389 108.392 108.800 -0.031 0.000 2.159 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.227 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.227 45 G C 0.639 175.506 174.900 -0.055 0.000 0.986 45 G CA 0.017 45.096 45.100 -0.036 0.000 0.651 45 G HN 0.535 nan 8.290 nan 0.000 0.523 46 G N -0.852 107.910 108.800 -0.063 0.000 2.531 46 G HA2 0.639 4.599 3.960 -0.000 0.000 0.313 46 G HA3 0.639 4.599 3.960 -0.000 0.000 0.313 46 G C -0.585 174.237 174.900 -0.131 0.000 1.238 46 G CA -0.499 44.544 45.100 -0.096 0.000 0.994 46 G HN 0.226 nan 8.290 nan 0.000 0.493 47 K N 0.822 121.098 120.400 -0.207 0.000 2.468 47 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 47 K C -2.784 173.758 176.600 -0.096 0.000 0.932 47 K CA -1.783 54.378 56.287 -0.210 0.000 0.794 47 K CB 2.887 35.090 32.500 -0.495 0.000 1.241 47 K HN 0.281 nan 8.250 nan 0.000 0.428 48 P HA 0.060 nan 4.420 nan 0.000 0.271 48 P C 0.058 177.513 177.300 0.258 0.000 1.226 48 P CA 0.015 63.170 63.100 0.090 0.000 0.765 48 P CB 0.874 32.677 31.700 0.171 0.000 0.835 49 A N 4.419 127.316 122.820 0.128 0.000 2.167 49 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 49 A C 0.636 178.413 177.584 0.322 0.000 1.151 49 A CA 0.708 52.904 52.037 0.265 0.000 0.735 49 A CB -0.888 18.222 19.000 0.183 0.000 0.802 49 A HN 0.695 nan 8.150 nan 0.000 0.467 50 F N -5.829 114.287 119.950 0.277 0.000 2.829 50 F HA 0.563 5.090 4.527 -0.000 0.000 0.319 50 F C -3.565 172.344 175.800 0.182 0.000 1.153 50 F CA -2.478 55.633 58.000 0.184 0.000 0.912 50 F CB 0.218 39.249 39.000 0.052 0.000 1.292 50 F HN -0.296 nan 8.300 nan 0.000 0.447 51 P HA 0.115 nan 4.420 nan 0.000 0.265 51 P C -0.361 177.117 177.300 0.297 0.000 1.193 51 P CA -0.075 63.107 63.100 0.137 0.000 0.765 51 P CB 1.064 32.623 31.700 -0.236 0.000 0.823 52 V N 4.701 124.748 119.914 0.221 0.000 2.673 52 V HA 0.016 4.136 4.120 -0.000 0.000 0.303 52 V C 0.128 176.346 176.094 0.206 0.000 1.046 52 V CA 0.313 62.730 62.300 0.196 0.000 1.126 52 V CB -0.321 31.585 31.823 0.137 0.000 0.934 52 V HN 0.488 nan 8.190 nan 0.000 0.487 53 N N 6.357 125.195 118.700 0.230 0.000 2.400 53 N HA 0.491 5.231 4.740 -0.000 0.000 0.288 53 N C -1.311 174.292 175.510 0.155 0.000 1.024 53 N CA -0.555 52.603 53.050 0.181 0.000 0.894 53 N CB 1.798 40.385 38.487 0.166 0.000 1.173 53 N HN 0.533 nan 8.380 nan 0.000 0.487 54 L N 2.143 123.479 121.223 0.187 0.000 2.388 54 L HA 0.340 4.680 4.340 -0.000 0.000 0.267 54 L C -0.542 176.423 176.870 0.159 0.000 0.995 54 L CA -0.493 54.433 54.840 0.143 0.000 0.864 54 L CB 1.336 43.476 42.059 0.135 0.000 1.216 54 L HN 0.368 nan 8.230 nan 0.000 0.430 55 S N 4.456 120.209 115.700 0.088 0.000 2.437 55 S HA 0.636 5.106 4.470 -0.000 0.000 0.305 55 S C -0.153 174.439 174.600 -0.014 0.000 1.109 55 S CA -0.683 57.545 58.200 0.046 0.000 1.099 55 S CB 1.769 65.011 63.200 0.070 0.000 1.004 55 S HN 0.415 nan 8.310 nan 0.000 0.475 56 I N 1.022 121.545 120.570 -0.080 0.000 2.359 56 I HA 0.551 4.721 4.170 -0.000 0.000 0.294 56 I C 0.553 176.653 176.117 -0.028 0.000 0.987 56 I CA -0.623 60.643 61.300 -0.058 0.000 1.225 56 I CB -0.112 37.820 38.000 -0.115 0.000 1.366 56 I HN 0.514 nan 8.210 nan 0.000 0.466 57 N N 4.519 123.239 118.700 0.034 0.000 1.276 57 N HA -0.337 4.403 4.740 -0.000 0.000 0.137 57 N C 1.334 176.825 175.510 -0.032 0.000 0.642 57 N CA 2.399 55.463 53.050 0.024 0.000 0.986 57 N CB -0.727 37.776 38.487 0.027 0.000 1.277 57 N HN 0.859 nan 8.380 nan 0.000 0.495 58 E N 2.200 122.377 120.200 -0.039 0.000 2.338 58 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 58 E C 1.074 177.657 176.600 -0.029 0.000 1.007 58 E CA 0.707 57.083 56.400 -0.040 0.000 0.849 58 E CB -0.362 29.318 29.700 -0.035 0.000 0.774 58 E HN 0.781 nan 8.360 nan 0.000 0.506 59 I N -1.242 119.312 120.570 -0.028 0.000 2.352 59 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 59 I C 0.790 176.909 176.117 0.004 0.000 1.036 59 I CA -0.273 61.017 61.300 -0.016 0.000 1.336 59 I CB 1.669 39.657 38.000 -0.019 0.000 1.407 59 I HN -0.107 nan 8.210 nan 0.000 0.497 60 A N 5.969 128.791 122.820 0.002 0.000 1.878 60 A HA 0.596 4.916 4.320 -0.000 0.000 0.213 60 A C 1.200 178.825 177.584 0.069 0.000 1.192 60 A CA 1.094 53.164 52.037 0.056 0.000 0.619 60 A CB -0.250 18.755 19.000 0.009 0.000 0.837 60 A HN 0.998 nan 8.150 nan 0.000 0.446 61 A N -3.982 118.794 122.820 -0.072 0.000 2.567 61 A HA 0.571 4.891 4.320 -0.000 0.000 0.289 61 A C -0.111 177.386 177.584 -0.146 0.000 1.177 61 A CA -0.038 51.897 52.037 -0.170 0.000 0.694 61 A CB 0.126 18.845 19.000 -0.467 0.000 1.292 61 A HN 0.711 nan 8.150 nan 0.000 0.425 62 H N -2.666 116.377 119.070 -0.045 0.000 2.820 62 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 62 H C -0.898 174.399 175.328 -0.053 0.000 1.187 62 H CA 1.717 57.707 56.048 -0.097 0.000 1.144 62 H CB -2.093 27.589 29.762 -0.134 0.000 1.354 62 H HN 0.687 nan 8.280 nan 0.000 0.395 63 Y N 0.403 120.730 120.300 0.044 0.000 2.328 63 Y HA 0.493 5.043 4.550 -0.000 0.000 0.336 63 Y C -0.155 175.767 175.900 0.037 0.000 0.960 63 Y CA -0.522 57.594 58.100 0.028 0.000 1.134 63 Y CB 1.701 40.174 38.460 0.022 0.000 1.166 63 Y HN 0.190 nan 8.280 nan 0.000 0.464 64 T N 9.272 123.535 114.554 -0.486 0.000 2.881 64 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 64 T C -2.907 171.625 174.700 -0.281 0.000 1.000 64 T CA -2.176 59.825 62.100 -0.165 0.000 0.978 64 T CB 1.258 70.064 68.868 -0.103 0.000 0.997 64 T HN 0.528 nan 8.240 nan 0.000 0.443 65 P HA 0.206 nan 4.420 nan 0.000 0.272 65 P C -1.258 176.091 177.300 0.083 0.000 1.254 65 P CA 0.020 63.155 63.100 0.058 0.000 0.795 65 P CB 0.368 32.128 31.700 0.101 0.000 1.022 66 Y N -3.868 116.471 120.300 0.066 0.000 2.638 66 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 66 Y C -0.269 175.718 175.900 0.144 0.000 1.084 66 Y CA -1.938 56.234 58.100 0.121 0.000 1.068 66 Y CB 0.429 38.964 38.460 0.125 0.000 1.294 66 Y HN -0.022 nan 8.280 nan 0.000 0.480 67 K N 1.316 121.927 120.400 0.350 0.000 2.351 67 K HA 0.455 4.775 4.320 -0.000 0.000 0.287 67 K C 0.663 177.436 176.600 0.289 0.000 1.068 67 K CA 1.139 57.567 56.287 0.234 0.000 0.998 67 K CB 0.035 32.668 32.500 0.222 0.000 0.968 67 K HN 1.018 nan 8.250 nan 0.000 0.464 68 G N 2.479 111.347 108.800 0.113 0.000 2.260 68 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.179 68 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.179 68 G C -0.427 174.418 174.900 -0.091 0.000 1.002 68 G CA -0.384 44.792 45.100 0.127 0.000 0.677 68 G HN 0.589 nan 8.290 nan 0.000 0.486 69 D N 1.659 121.771 120.400 -0.481 0.000 2.348 69 D HA 0.511 5.151 4.640 -0.000 0.000 0.253 69 D C 1.577 177.747 176.300 -0.216 0.000 1.161 69 D CA 0.834 54.463 54.000 -0.619 0.000 0.876 69 D CB 1.105 41.390 40.800 -0.858 0.000 1.160 69 D HN 0.215 nan 8.370 nan 0.000 0.459 70 T N -0.255 114.226 114.554 -0.121 0.000 3.214 70 T HA 0.152 4.502 4.350 -0.000 0.000 0.264 70 T C 0.626 175.299 174.700 -0.044 0.000 1.012 70 T CA -0.534 61.534 62.100 -0.053 0.000 0.901 70 T CB -0.232 68.625 68.868 -0.018 0.000 1.070 70 T HN 0.195 nan 8.240 nan 0.000 0.561 71 T N 2.576 117.094 114.554 -0.060 0.000 2.870 71 T HA 0.458 4.808 4.350 -0.000 0.000 0.300 71 T C -0.121 174.555 174.700 -0.040 0.000 0.989 71 T CA -0.135 61.933 62.100 -0.054 0.000 1.139 71 T CB 0.952 69.772 68.868 -0.080 0.000 0.920 71 T HN 0.160 nan 8.240 nan 0.000 0.537 72 V N 4.175 124.067 119.914 -0.036 0.000 2.769 72 V HA 0.388 4.507 4.120 -0.000 0.000 0.312 72 V C -0.459 175.617 176.094 -0.030 0.000 1.061 72 V CA -1.063 61.221 62.300 -0.026 0.000 0.931 72 V CB 2.066 33.879 31.823 -0.018 0.000 1.010 72 V HN 0.595 nan 8.190 nan 0.000 0.433 73 L N 4.407 125.614 121.223 -0.025 0.000 2.385 73 L HA 0.318 4.658 4.340 -0.000 0.000 0.281 73 L C 0.426 177.280 176.870 -0.026 0.000 1.106 73 L CA 0.433 55.256 54.840 -0.028 0.000 0.856 73 L CB 0.052 42.095 42.059 -0.026 0.000 1.186 73 L HN 0.553 nan 8.230 nan 0.000 0.453 74 K N 2.723 123.108 120.400 -0.027 0.000 2.144 74 K HA 0.271 4.591 4.320 -0.000 0.000 0.270 74 K C 0.010 176.592 176.600 -0.030 0.000 1.005 74 K CA -0.748 55.526 56.287 -0.023 0.000 0.932 74 K CB 1.076 33.566 32.500 -0.016 0.000 1.021 74 K HN 0.503 nan 8.250 nan 0.000 0.462 75 E N 0.666 120.848 120.200 -0.029 0.000 2.414 75 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 75 E C 0.537 177.109 176.600 -0.046 0.000 1.000 75 E CA 0.807 57.183 56.400 -0.040 0.000 0.914 75 E CB 0.156 29.838 29.700 -0.031 0.000 0.948 75 E HN 0.760 nan 8.360 nan 0.000 0.444 76 G N 3.882 112.633 108.800 -0.081 0.000 2.232 76 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 76 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 76 G C -0.192 174.630 174.900 -0.130 0.000 0.996 76 G CA 0.053 45.092 45.100 -0.102 0.000 0.626 76 G HN 0.665 nan 8.290 nan 0.000 0.509 77 D N 0.009 120.360 120.400 -0.081 0.000 2.423 77 D HA 0.377 5.017 4.640 -0.000 0.000 0.238 77 D C -0.062 176.183 176.300 -0.092 0.000 1.142 77 D CA 0.421 54.405 54.000 -0.026 0.000 0.884 77 D CB 0.196 40.984 40.800 -0.020 0.000 1.199 77 D HN 0.250 nan 8.370 nan 0.000 0.438 78 Y N 1.458 121.734 120.300 -0.039 0.000 2.804 78 Y HA 0.238 4.788 4.550 -0.000 0.000 0.330 78 Y C 0.101 175.966 175.900 -0.059 0.000 1.092 78 Y CA -0.893 57.180 58.100 -0.045 0.000 1.315 78 Y CB 0.461 38.895 38.460 -0.043 0.000 1.188 78 Y HN 0.156 nan 8.280 nan 0.000 0.512 79 L N 4.565 125.800 121.223 0.021 0.000 2.283 79 L HA 0.384 4.723 4.340 -0.000 0.000 0.287 79 L C -0.597 176.252 176.870 -0.037 0.000 1.073 79 L CA -0.584 54.251 54.840 -0.008 0.000 0.822 79 L CB 0.117 42.159 42.059 -0.027 0.000 1.186 79 L HN 0.303 nan 8.230 nan 0.000 0.436 80 K N 6.304 126.683 120.400 -0.035 0.000 2.234 80 K HA 0.497 4.817 4.320 -0.000 0.000 0.282 80 K C -0.821 175.747 176.600 -0.053 0.000 1.039 80 K CA -0.112 56.118 56.287 -0.094 0.000 0.928 80 K CB 1.264 33.714 32.500 -0.084 0.000 1.039 80 K HN 0.597 nan 8.250 nan 0.000 0.470 81 I N 2.653 123.174 120.570 -0.081 0.000 2.390 81 I HA 0.119 4.289 4.170 -0.000 0.000 0.283 81 I C -0.676 175.438 176.117 -0.005 0.000 1.016 81 I CA -0.583 60.705 61.300 -0.021 0.000 1.151 81 I CB 1.291 39.271 38.000 -0.033 0.000 1.293 81 I HN 0.525 nan 8.210 nan 0.000 0.458 82 D N 6.675 127.121 120.400 0.076 0.000 2.303 82 D HA 0.492 5.132 4.640 -0.000 0.000 0.236 82 D C -0.853 175.594 176.300 0.244 0.000 1.068 82 D CA -0.151 53.943 54.000 0.157 0.000 0.830 82 D CB 2.016 42.940 40.800 0.206 0.000 1.109 82 D HN 0.121 nan 8.370 nan 0.000 0.496 83 V N 1.248 121.266 119.914 0.173 0.000 2.864 83 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 83 V C 0.582 176.617 176.094 -0.099 0.000 1.073 83 V CA -1.010 61.306 62.300 0.026 0.000 0.956 83 V CB 2.006 33.831 31.823 0.003 0.000 1.023 83 V HN 0.630 nan 8.190 nan 0.000 0.435 84 G N 1.085 109.552 108.800 -0.556 0.000 2.753 84 G HA2 0.687 4.647 3.960 -0.000 0.000 0.295 84 G HA3 0.687 4.647 3.960 -0.000 0.000 0.295 84 G C -1.313 173.352 174.900 -0.392 0.000 1.437 84 G CA -0.293 44.458 45.100 -0.582 0.000 1.094 84 G HN 1.401 nan 8.290 nan 0.000 0.540 85 V N 0.563 120.406 119.914 -0.117 0.000 2.925 85 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 85 V C -0.716 175.421 176.094 0.071 0.000 1.104 85 V CA -1.010 61.268 62.300 -0.037 0.000 0.954 85 V CB 1.778 33.573 31.823 -0.046 0.000 1.022 85 V HN 1.173 nan 8.190 nan 0.000 0.427 86 H N 4.278 123.352 119.070 0.006 0.000 2.747 86 H HA 0.750 5.306 4.556 -0.000 0.000 0.371 86 H C -1.963 173.380 175.328 0.025 0.000 1.161 86 H CA -1.335 54.721 56.048 0.014 0.000 1.167 86 H CB 2.378 32.132 29.762 -0.013 0.000 1.732 86 H HN 0.626 nan 8.280 nan 0.000 0.544 87 I N 2.841 123.452 120.570 0.069 0.000 2.439 87 I HA 0.108 4.277 4.170 -0.000 0.000 0.285 87 I C -0.140 176.095 176.117 0.196 0.000 1.021 87 I CA -0.405 60.913 61.300 0.030 0.000 1.091 87 I CB 0.997 39.028 38.000 0.051 0.000 1.242 87 I HN 0.784 nan 8.210 nan 0.000 0.439 88 D N 5.187 125.708 120.400 0.201 0.000 3.059 88 D HA -0.223 4.417 4.640 -0.000 0.000 0.222 88 D C 1.273 177.496 176.300 -0.129 0.000 1.185 88 D CA 1.992 56.127 54.000 0.226 0.000 0.904 88 D CB -0.827 40.119 40.800 0.243 0.000 1.122 88 D HN 1.141 nan 8.370 nan 0.000 0.410 89 G N -1.831 106.759 108.800 -0.350 0.000 2.255 89 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.196 89 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.196 89 G C 0.104 174.528 174.900 -0.793 0.000 0.998 89 G CA -0.229 43.985 45.100 -1.476 0.000 0.656 89 G HN 0.294 nan 8.290 nan 0.000 0.490 90 F N 1.881 121.719 119.950 -0.186 0.000 2.420 90 F HA 0.667 5.194 4.527 -0.000 0.000 0.352 90 F C 1.069 176.868 175.800 -0.003 0.000 1.108 90 F CA -0.677 57.275 58.000 -0.080 0.000 1.162 90 F CB 0.880 39.853 39.000 -0.046 0.000 1.118 90 F HN -0.038 nan 8.300 nan 0.000 0.510 91 I N 2.776 123.425 120.570 0.132 0.000 2.566 91 I HA 0.667 4.837 4.170 -0.000 0.000 0.303 91 I C -0.124 176.073 176.117 0.133 0.000 0.983 91 I CA -0.897 60.485 61.300 0.138 0.000 1.235 91 I CB 1.561 39.637 38.000 0.125 0.000 1.386 91 I HN 0.623 nan 8.210 nan 0.000 0.494 92 A N 3.203 126.098 122.820 0.124 0.000 2.385 92 A HA 0.511 4.831 4.320 -0.000 0.000 0.290 92 A C -1.461 176.201 177.584 0.130 0.000 1.094 92 A CA -0.436 51.665 52.037 0.106 0.000 0.729 92 A CB 1.054 20.100 19.000 0.076 0.000 1.194 92 A HN 0.658 nan 8.150 nan 0.000 0.442 93 D N 1.746 122.249 120.400 0.171 0.000 2.471 93 D HA 0.605 5.245 4.640 -0.000 0.000 0.245 93 D C -0.628 175.791 176.300 0.199 0.000 1.116 93 D CA 0.290 54.451 54.000 0.268 0.000 0.853 93 D CB 1.509 42.517 40.800 0.346 0.000 1.123 93 D HN 0.386 nan 8.370 nan 0.000 0.540 94 T N 1.677 116.341 114.554 0.182 0.000 2.909 94 T HA 0.837 5.187 4.350 -0.000 0.000 0.299 94 T C -1.546 173.206 174.700 0.087 0.000 1.073 94 T CA -0.357 61.827 62.100 0.140 0.000 0.999 94 T CB 1.155 70.126 68.868 0.171 0.000 1.098 94 T HN 0.482 nan 8.240 nan 0.000 0.477 95 A N 2.428 125.241 122.820 -0.011 0.000 2.587 95 A HA 0.918 5.238 4.320 -0.000 0.000 0.293 95 A C -1.464 175.963 177.584 -0.263 0.000 1.087 95 A CA -0.645 51.336 52.037 -0.092 0.000 0.692 95 A CB 1.953 20.900 19.000 -0.089 0.000 1.291 95 A HN 1.014 nan 8.150 nan 0.000 0.407 96 V N 0.112 119.803 119.914 -0.372 0.000 3.077 96 V HA 0.615 4.734 4.120 -0.000 0.000 0.299 96 V C -0.555 175.136 176.094 -0.671 0.000 1.276 96 V CA -0.256 61.612 62.300 -0.719 0.000 0.993 96 V CB 2.655 34.258 31.823 -0.366 0.000 1.076 96 V HN 1.120 nan 8.190 nan 0.000 0.434 97 T N 3.892 117.844 114.554 -1.003 0.000 2.907 97 T HA 0.729 5.078 4.350 -0.000 0.000 0.284 97 T C -0.836 173.736 174.700 -0.214 0.000 1.004 97 T CA -0.341 61.500 62.100 -0.432 0.000 1.063 97 T CB 1.604 70.317 68.868 -0.258 0.000 0.992 97 T HN 0.484 nan 8.240 nan 0.000 0.483 98 V N 3.017 122.868 119.914 -0.106 0.000 2.686 98 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 98 V C -0.394 175.635 176.094 -0.108 0.000 1.065 98 V CA -0.926 61.330 62.300 -0.073 0.000 0.894 98 V CB 2.185 33.968 31.823 -0.067 0.000 1.004 98 V HN 0.635 nan 8.190 nan 0.000 0.424 99 R N 3.687 124.093 120.500 -0.158 0.000 2.296 99 R HA 0.320 4.660 4.340 -0.000 0.000 0.327 99 R C -0.621 175.561 176.300 -0.197 0.000 1.137 99 R CA -0.295 55.617 56.100 -0.314 0.000 1.020 99 R CB 0.925 30.983 30.300 -0.404 0.000 1.110 99 R HN 0.562 nan 8.270 nan 0.000 0.499 100 V N 4.034 123.852 119.914 -0.160 0.000 2.613 100 V HA -0.131 3.989 4.120 -0.000 0.000 0.289 100 V C 1.466 177.505 176.094 -0.090 0.000 0.985 100 V CA 1.925 64.165 62.300 -0.100 0.000 1.181 100 V CB 0.217 31.995 31.823 -0.075 0.000 0.883 100 V HN 1.070 nan 8.190 nan 0.000 0.465 101 G N 4.276 113.036 108.800 -0.068 0.000 2.147 101 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 101 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 101 G C -0.314 174.551 174.900 -0.058 0.000 1.005 101 G CA 0.660 45.728 45.100 -0.053 0.000 0.713 101 G HN 0.615 nan 8.290 nan 0.000 0.515 102 M N -1.421 118.135 119.600 -0.074 0.000 2.843 102 M HA 0.603 5.083 4.480 -0.000 0.000 0.273 102 M C -0.681 175.581 176.300 -0.063 0.000 1.286 102 M CA -0.887 54.371 55.300 -0.070 0.000 0.807 102 M CB 1.361 33.904 32.600 -0.095 0.000 1.684 102 M HN 0.086 nan 8.290 nan 0.000 0.458 103 E N 0.277 120.450 120.200 -0.046 0.000 2.318 103 E HA 0.272 4.622 4.350 -0.000 0.000 0.265 103 E C -1.111 175.474 176.600 -0.025 0.000 1.069 103 E CA -0.664 55.720 56.400 -0.026 0.000 0.893 103 E CB 0.449 30.142 29.700 -0.011 0.000 1.076 103 E HN 0.326 nan 8.360 nan 0.000 0.414 104 E N 2.622 122.822 120.200 0.000 0.000 2.585 104 E HA -0.082 4.268 4.350 -0.000 0.000 0.252 104 E C -0.195 176.420 176.600 0.026 0.000 0.981 104 E CA 0.285 56.699 56.400 0.023 0.000 0.943 104 E CB 0.200 29.920 29.700 0.033 0.000 0.923 104 E HN 0.449 nan 8.360 nan 0.000 0.486 105 D N 2.714 123.143 120.400 0.048 0.000 2.466 105 D HA 0.011 4.651 4.640 -0.000 0.000 0.262 105 D C 0.394 176.737 176.300 0.072 0.000 1.177 105 D CA -0.381 53.663 54.000 0.074 0.000 1.035 105 D CB 0.820 41.694 40.800 0.124 0.000 1.105 105 D HN 0.158 nan 8.370 nan 0.000 0.551 106 E N -0.152 120.110 120.200 0.104 0.000 2.160 106 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 106 E C 1.624 178.251 176.600 0.044 0.000 0.991 106 E CA 0.513 56.995 56.400 0.135 0.000 0.810 106 E CB -0.238 29.612 29.700 0.250 0.000 0.742 106 E HN 0.415 nan 8.360 nan 0.000 0.466 107 L N -0.053 121.077 121.223 -0.156 0.000 1.988 107 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 107 L C 2.079 178.749 176.870 -0.332 0.000 1.071 107 L CA 1.663 56.071 54.840 -0.720 0.000 0.744 107 L CB -0.284 41.378 42.059 -0.662 0.000 0.893 107 L HN 0.259 nan 8.230 nan 0.000 0.433 108 M N -0.378 119.184 119.600 -0.063 0.000 2.106 108 M HA -0.299 4.181 4.480 -0.000 0.000 0.259 108 M C 2.079 178.315 176.300 -0.107 0.000 1.068 108 M CA 2.019 57.369 55.300 0.085 0.000 1.100 108 M CB -0.618 32.115 32.600 0.222 0.000 1.351 108 M HN 0.311 nan 8.290 nan 0.000 0.404 109 E N 0.619 120.752 120.200 -0.111 0.000 2.085 109 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 109 E C 2.050 178.562 176.600 -0.147 0.000 0.994 109 E CA 1.450 57.761 56.400 -0.148 0.000 0.801 109 E CB -0.008 29.661 29.700 -0.050 0.000 0.743 109 E HN 0.517 nan 8.360 nan 0.000 0.453 110 A N 1.337 124.104 122.820 -0.089 0.000 1.892 110 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 110 A C 2.399 179.936 177.584 -0.079 0.000 1.188 110 A CA 2.269 54.290 52.037 -0.026 0.000 0.631 110 A CB -0.879 18.143 19.000 0.036 0.000 0.822 110 A HN 0.424 nan 8.150 nan 0.000 0.447 111 A N -0.348 122.401 122.820 -0.119 0.000 1.845 111 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 111 A C 2.175 179.630 177.584 -0.216 0.000 1.195 111 A CA 2.057 54.046 52.037 -0.079 0.000 0.616 111 A CB -0.591 18.455 19.000 0.076 0.000 0.832 111 A HN 0.535 nan 8.150 nan 0.000 0.443 112 K N -0.691 119.340 120.400 -0.615 0.000 2.074 112 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 112 K C 1.803 178.197 176.600 -0.344 0.000 1.048 112 K CA 1.783 57.575 56.287 -0.825 0.000 0.926 112 K CB -0.156 31.640 32.500 -1.175 0.000 0.713 112 K HN 0.375 nan 8.250 nan 0.000 0.444 113 E N 0.265 120.322 120.200 -0.238 0.000 2.106 113 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 113 E C 1.917 178.473 176.600 -0.073 0.000 0.984 113 E CA 1.069 57.396 56.400 -0.122 0.000 0.806 113 E CB -0.285 29.368 29.700 -0.079 0.000 0.750 113 E HN 0.436 nan 8.360 nan 0.000 0.458 114 A N 1.398 124.181 122.820 -0.063 0.000 1.865 114 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 114 A C 2.275 179.850 177.584 -0.016 0.000 1.191 114 A CA 1.577 53.602 52.037 -0.020 0.000 0.623 114 A CB -0.791 18.209 19.000 -0.000 0.000 0.826 114 A HN 0.275 nan 8.150 nan 0.000 0.444 115 L N 0.642 121.845 121.223 -0.033 0.000 1.990 115 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 115 L C 1.938 178.815 176.870 0.012 0.000 1.072 115 L CA 2.627 57.462 54.840 -0.008 0.000 0.755 115 L CB -0.994 41.049 42.059 -0.027 0.000 0.889 115 L HN 0.392 nan 8.230 nan 0.000 0.432 116 N N 0.417 119.112 118.700 -0.007 0.000 2.018 116 N HA -0.221 4.519 4.740 -0.000 0.000 0.196 116 N C 1.871 177.387 175.510 0.010 0.000 1.043 116 N CA 2.008 55.064 53.050 0.011 0.000 0.856 116 N CB -0.903 37.576 38.487 -0.013 0.000 1.042 116 N HN 0.561 nan 8.380 nan 0.000 0.423 117 A N 0.748 123.566 122.820 -0.002 0.000 1.948 117 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 117 A C 2.356 179.944 177.584 0.006 0.000 1.177 117 A CA 2.320 54.357 52.037 0.000 0.000 0.636 117 A CB -0.967 18.032 19.000 -0.002 0.000 0.815 117 A HN 0.381 nan 8.150 nan 0.000 0.449 118 A N 0.005 122.832 122.820 0.012 0.000 1.855 118 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 118 A C 2.136 179.727 177.584 0.013 0.000 1.191 118 A CA 1.457 53.502 52.037 0.013 0.000 0.613 118 A CB -0.651 18.360 19.000 0.020 0.000 0.829 118 A HN 0.489 nan 8.150 nan 0.000 0.442 119 I N 0.906 121.493 120.570 0.028 0.000 2.118 119 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 119 I C 2.918 179.046 176.117 0.019 0.000 1.070 119 I CA 1.944 63.264 61.300 0.034 0.000 1.327 119 I CB -0.544 37.492 38.000 0.060 0.000 1.034 119 I HN 0.549 nan 8.210 nan 0.000 0.405 120 S N 0.792 116.500 115.700 0.014 0.000 2.419 120 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 120 S C 1.761 176.362 174.600 0.002 0.000 1.019 120 S CA 1.440 59.644 58.200 0.007 0.000 0.982 120 S CB -0.913 62.289 63.200 0.003 0.000 0.789 120 S HN 0.481 nan 8.310 nan 0.000 0.490 121 V N -1.949 117.965 119.914 0.000 0.000 3.660 121 V HA 0.664 4.784 4.120 -0.000 0.000 0.276 121 V C 0.817 176.906 176.094 -0.008 0.000 1.317 121 V CA -0.215 62.083 62.300 -0.004 0.000 1.097 121 V CB -0.862 30.958 31.823 -0.005 0.000 0.863 121 V HN 0.602 nan 8.190 nan 0.000 0.438 122 A N 2.542 125.356 122.820 -0.009 0.000 2.454 122 A HA 0.719 5.039 4.320 -0.000 0.000 0.260 122 A C 0.437 178.017 177.584 -0.007 0.000 1.106 122 A CA 0.116 52.142 52.037 -0.019 0.000 0.780 122 A CB 0.002 18.989 19.000 -0.022 0.000 1.044 122 A HN 0.971 nan 8.150 nan 0.000 0.498 123 R N 0.915 121.411 120.500 -0.008 0.000 2.741 123 R HA 0.672 5.012 4.340 -0.000 0.000 0.276 123 R C -0.401 175.903 176.300 0.005 0.000 1.028 123 R CA -0.343 55.759 56.100 0.004 0.000 0.865 123 R CB 0.590 30.891 30.300 0.002 0.000 1.268 123 R HN 1.128 nan 8.270 nan 0.000 0.475 124 A N 0.320 123.148 122.820 0.014 0.000 2.466 124 A HA 0.440 4.760 4.320 -0.000 0.000 0.238 124 A C 1.303 178.887 177.584 0.001 0.000 1.074 124 A CA 0.723 52.770 52.037 0.016 0.000 0.774 124 A CB -0.759 18.253 19.000 0.020 0.000 1.015 124 A HN 1.892 nan 8.150 nan 0.000 0.498 125 G N -0.722 108.073 108.800 -0.008 0.000 2.198 125 G HA2 0.043 4.003 3.960 -0.000 0.000 0.260 125 G HA3 0.043 4.003 3.960 -0.000 0.000 0.260 125 G C 0.135 175.022 174.900 -0.022 0.000 1.025 125 G CA 0.585 45.672 45.100 -0.021 0.000 0.769 125 G HN 2.178 nan 8.290 nan 0.000 0.507 126 V N -0.863 119.039 119.914 -0.021 0.000 2.604 126 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 126 V C 0.285 176.371 176.094 -0.013 0.000 1.043 126 V CA -1.010 61.281 62.300 -0.015 0.000 0.888 126 V CB 1.662 33.478 31.823 -0.012 0.000 0.995 126 V HN 0.359 nan 8.190 nan 0.000 0.429 127 E N 4.673 124.874 120.200 0.001 0.000 2.384 127 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 127 E C 0.998 177.611 176.600 0.023 0.000 1.012 127 E CA 0.037 56.449 56.400 0.020 0.000 0.901 127 E CB 1.366 31.087 29.700 0.035 0.000 0.967 127 E HN 0.686 nan 8.360 nan 0.000 0.435 128 I N 3.464 124.054 120.570 0.033 0.000 2.248 128 I HA -0.372 3.797 4.170 -0.000 0.000 0.248 128 I C 2.414 178.540 176.117 0.014 0.000 1.107 128 I CA 1.493 62.787 61.300 -0.009 0.000 1.373 128 I CB -0.485 37.515 38.000 -0.000 0.000 1.055 128 I HN 0.596 nan 8.210 nan 0.000 0.418 129 K N 0.595 121.015 120.400 0.033 0.000 2.218 129 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 129 K C 1.585 178.299 176.600 0.190 0.000 1.046 129 K CA 1.350 57.679 56.287 0.069 0.000 0.933 129 K CB -0.289 32.210 32.500 -0.002 0.000 0.728 129 K HN 0.343 nan 8.250 nan 0.000 0.454 130 E N 1.419 121.688 120.200 0.116 0.000 2.047 130 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 130 E C 2.243 178.878 176.600 0.057 0.000 0.987 130 E CA 0.790 57.240 56.400 0.083 0.000 0.799 130 E CB -0.164 29.559 29.700 0.038 0.000 0.752 130 E HN 0.282 nan 8.360 nan 0.000 0.449 131 L N 0.264 121.504 121.223 0.028 0.000 1.971 131 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 131 L C 2.538 179.432 176.870 0.040 0.000 1.072 131 L CA 2.139 56.987 54.840 0.014 0.000 0.758 131 L CB -1.895 40.151 42.059 -0.022 0.000 0.889 131 L HN 0.226 nan 8.230 nan 0.000 0.433 132 G N -0.190 108.642 108.800 0.054 0.000 2.475 132 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 132 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 132 G C 1.817 176.781 174.900 0.108 0.000 1.125 132 G CA 1.033 46.176 45.100 0.073 0.000 0.755 132 G HN 0.405 nan 8.290 nan 0.000 0.565 133 K N 0.543 121.031 120.400 0.146 0.000 2.097 133 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 133 K C 2.766 179.390 176.600 0.039 0.000 1.050 133 K CA 1.164 57.516 56.287 0.109 0.000 0.938 133 K CB -0.287 32.228 32.500 0.024 0.000 0.718 133 K HN 0.206 nan 8.250 nan 0.000 0.442 134 A N 1.493 124.332 122.820 0.031 0.000 1.873 134 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 134 A C 2.087 179.684 177.584 0.023 0.000 1.186 134 A CA 1.381 53.427 52.037 0.015 0.000 0.616 134 A CB -0.540 18.466 19.000 0.011 0.000 0.823 134 A HN 0.327 nan 8.150 nan 0.000 0.442 135 I N -0.661 119.931 120.570 0.035 0.000 2.142 135 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 135 I C 2.624 178.771 176.117 0.049 0.000 1.078 135 I CA 1.916 63.241 61.300 0.041 0.000 1.343 135 I CB -0.446 37.586 38.000 0.053 0.000 1.046 135 I HN 0.566 nan 8.210 nan 0.000 0.405 136 E N 1.312 121.548 120.200 0.059 0.000 2.070 136 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 136 E C 1.874 178.502 176.600 0.048 0.000 1.004 136 E CA 1.922 58.360 56.400 0.062 0.000 0.805 136 E CB 0.001 29.747 29.700 0.075 0.000 0.744 136 E HN 0.411 nan 8.360 nan 0.000 0.451 137 N N 0.410 119.128 118.700 0.031 0.000 2.223 137 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 137 N C 1.542 177.065 175.510 0.022 0.000 1.016 137 N CA 1.198 54.257 53.050 0.016 0.000 0.863 137 N CB -0.186 38.298 38.487 -0.004 0.000 0.983 137 N HN 0.224 nan 8.380 nan 0.000 0.429 138 E N 0.115 120.331 120.200 0.027 0.000 2.158 138 E HA 0.139 4.489 4.350 -0.000 0.000 0.191 138 E C 1.704 178.339 176.600 0.059 0.000 0.982 138 E CA 0.414 56.831 56.400 0.030 0.000 0.823 138 E CB 0.021 29.730 29.700 0.016 0.000 0.766 138 E HN 0.330 nan 8.360 nan 0.000 0.468 139 I N -0.100 120.515 120.570 0.075 0.000 2.406 139 I HA -0.125 4.045 4.170 -0.000 0.000 0.249 139 I C 2.251 178.454 176.117 0.144 0.000 1.122 139 I CA 0.628 62.007 61.300 0.132 0.000 1.431 139 I CB -0.049 38.023 38.000 0.120 0.000 1.087 139 I HN -0.012 nan 8.210 nan 0.000 0.424 140 R N 1.118 121.667 120.500 0.080 0.000 2.093 140 R HA -0.127 4.213 4.340 -0.000 0.000 0.224 140 R C 2.251 178.556 176.300 0.009 0.000 1.101 140 R CA 1.040 57.166 56.100 0.043 0.000 0.979 140 R CB -0.351 29.966 30.300 0.030 0.000 0.877 140 R HN 0.370 nan 8.270 nan 0.000 0.441 141 K N 1.481 121.890 120.400 0.016 0.000 2.152 141 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 141 K C 1.466 178.057 176.600 -0.014 0.000 1.048 141 K CA 1.488 57.773 56.287 -0.002 0.000 0.933 141 K CB -0.010 32.491 32.500 0.003 0.000 0.721 141 K HN 0.060 nan 8.250 nan 0.000 0.447 142 R N -0.651 119.856 120.500 0.013 0.000 2.317 142 R HA 0.146 4.486 4.340 -0.000 0.000 0.208 142 R C 0.903 177.064 176.300 -0.232 0.000 0.914 142 R CA 0.446 56.541 56.100 -0.007 0.000 1.060 142 R CB 0.641 31.032 30.300 0.152 0.000 1.015 142 R HN 0.557 nan 8.270 nan 0.000 0.498 143 G N -0.220 108.425 108.800 -0.257 0.000 2.195 143 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 143 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 143 G C 0.085 174.635 174.900 -0.584 0.000 0.990 143 G CA -0.478 44.343 45.100 -0.464 0.000 0.639 143 G HN 0.190 nan 8.290 nan 0.000 0.514 144 F N 0.558 120.509 119.950 0.002 0.000 2.450 144 F HA 0.767 5.294 4.527 -0.000 0.000 0.361 144 F C 0.900 176.705 175.800 0.008 0.000 1.092 144 F CA -0.775 57.227 58.000 0.003 0.000 1.105 144 F CB 0.871 39.873 39.000 0.004 0.000 1.458 144 F HN -0.179 nan 8.300 nan 0.000 0.496 145 K N 1.575 122.125 120.400 0.250 0.000 2.345 145 K HA 0.380 4.699 4.320 -0.000 0.000 0.255 145 K C -2.883 173.794 176.600 0.129 0.000 0.934 145 K CA -1.934 54.435 56.287 0.138 0.000 0.801 145 K CB 1.907 34.462 32.500 0.091 0.000 1.137 145 K HN 0.160 nan 8.250 nan 0.000 0.424 146 P HA 0.161 nan 4.420 nan 0.000 0.285 146 P C -0.234 177.120 177.300 0.090 0.000 1.259 146 P CA -0.475 62.691 63.100 0.109 0.000 0.794 146 P CB 0.664 32.422 31.700 0.098 0.000 0.940 147 I N 4.411 125.044 120.570 0.105 0.000 2.581 147 I HA -0.082 4.088 4.170 -0.000 0.000 0.285 147 I C 2.026 178.150 176.117 0.012 0.000 1.129 147 I CA 0.313 61.633 61.300 0.034 0.000 1.397 147 I CB 0.240 38.220 38.000 -0.033 0.000 1.399 147 I HN 0.196 nan 8.210 nan 0.000 0.537 148 V N 6.854 126.770 119.914 0.003 0.000 2.358 148 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 148 V C 1.842 177.927 176.094 -0.015 0.000 1.047 148 V CA 1.790 64.092 62.300 0.004 0.000 1.035 148 V CB -0.600 31.227 31.823 0.007 0.000 0.658 148 V HN 0.897 nan 8.190 nan 0.000 0.452 149 N N 0.408 119.081 118.700 -0.044 0.000 2.375 149 N HA 0.115 4.855 4.740 -0.000 0.000 0.220 149 N C -0.301 175.149 175.510 -0.101 0.000 1.170 149 N CA 0.228 53.245 53.050 -0.054 0.000 0.833 149 N CB 0.048 38.508 38.487 -0.046 0.000 1.069 149 N HN 0.418 nan 8.380 nan 0.000 0.479 150 L N -0.232 120.909 121.223 -0.136 0.000 2.422 150 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 150 L C -0.651 176.184 176.870 -0.060 0.000 0.984 150 L CA -0.454 54.252 54.840 -0.224 0.000 0.819 150 L CB 2.175 43.849 42.059 -0.641 0.000 1.330 150 L HN 0.030 nan 8.230 nan 0.000 0.410 151 S N 0.031 115.749 115.700 0.030 0.000 2.688 151 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 151 S C -0.248 174.477 174.600 0.208 0.000 1.175 151 S CA -0.557 57.719 58.200 0.127 0.000 0.818 151 S CB 1.754 65.023 63.200 0.114 0.000 1.157 151 S HN 0.727 nan 8.310 nan 0.000 0.482 152 G N -0.186 108.735 108.800 0.201 0.000 2.547 152 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 152 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 152 G C -1.022 173.993 174.900 0.191 0.000 1.211 152 G CA -0.491 44.737 45.100 0.213 0.000 0.950 152 G HN 0.868 nan 8.290 nan 0.000 0.504 153 H N -2.080 116.943 119.070 -0.078 0.000 2.806 153 H HA 0.588 5.144 4.556 -0.000 0.000 0.367 153 H C -0.396 174.689 175.328 -0.404 0.000 1.136 153 H CA -1.103 54.705 56.048 -0.401 0.000 1.178 153 H CB 1.983 31.264 29.762 -0.802 0.000 1.718 153 H HN 0.502 nan 8.280 nan 0.000 0.540 154 K N 2.579 122.617 120.400 -0.603 0.000 2.326 154 K HA 0.302 4.622 4.320 -0.000 0.000 0.275 154 K C -0.803 175.448 176.600 -0.581 0.000 1.018 154 K CA -0.302 55.271 56.287 -1.189 0.000 0.962 154 K CB 0.578 32.398 32.500 -1.134 0.000 0.953 154 K HN 0.611 nan 8.250 nan 0.000 0.475 155 I N 2.851 123.121 120.570 -0.500 0.000 2.603 155 I HA 0.320 4.490 4.170 -0.000 0.000 0.300 155 I C -0.422 175.603 176.117 -0.154 0.000 1.017 155 I CA -0.751 60.424 61.300 -0.209 0.000 1.098 155 I CB 2.068 40.002 38.000 -0.110 0.000 1.279 155 I HN 0.672 nan 8.210 nan 0.000 0.437 156 E N 3.530 123.675 120.200 -0.092 0.000 2.383 156 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 156 E C -1.028 175.491 176.600 -0.136 0.000 0.918 156 E CA -1.132 55.218 56.400 -0.084 0.000 0.764 156 E CB 2.685 32.351 29.700 -0.057 0.000 1.252 156 E HN 0.426 nan 8.360 nan 0.000 0.449 157 R N 1.258 121.603 120.500 -0.258 0.000 2.523 157 R HA -0.116 4.224 4.340 -0.000 0.000 0.281 157 R C -0.591 175.593 176.300 -0.194 0.000 0.969 157 R CA 0.702 56.510 56.100 -0.487 0.000 1.093 157 R CB -0.063 29.836 30.300 -0.668 0.000 0.917 157 R HN 0.637 nan 8.270 nan 0.000 0.408 158 Y N 0.774 120.938 120.300 -0.227 0.000 3.396 158 Y HA -0.319 4.231 4.550 -0.000 0.000 0.214 158 Y C -0.161 175.700 175.900 -0.064 0.000 1.203 158 Y CA 1.418 59.431 58.100 -0.146 0.000 1.401 158 Y CB -0.995 37.389 38.460 -0.126 0.000 1.409 158 Y HN 0.567 nan 8.280 nan 0.000 0.594 159 K N 0.099 120.535 120.400 0.060 0.000 2.740 159 K HA 0.296 4.616 4.320 -0.000 0.000 0.246 159 K C 0.327 176.970 176.600 0.072 0.000 1.021 159 K CA -0.556 55.772 56.287 0.067 0.000 1.021 159 K CB 0.619 33.139 32.500 0.033 0.000 1.233 159 K HN 0.061 nan 8.250 nan 0.000 0.497 160 L N 2.453 123.745 121.223 0.115 0.000 2.141 160 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 160 L C 0.168 177.147 176.870 0.181 0.000 1.094 160 L CA 1.936 56.866 54.840 0.150 0.000 0.763 160 L CB -0.256 41.878 42.059 0.126 0.000 0.908 160 L HN 0.638 nan 8.230 nan 0.000 0.437 161 H N -1.734 117.347 119.070 0.019 0.000 3.036 161 H HA 0.450 5.006 4.556 -0.000 0.000 0.295 161 H C 0.953 176.267 175.328 -0.023 0.000 1.124 161 H CA 0.100 56.150 56.048 0.004 0.000 1.507 161 H CB 1.161 30.871 29.762 -0.087 0.000 1.591 161 H HN 0.107 nan 8.280 nan 0.000 0.510 162 A N 3.065 125.949 122.820 0.107 0.000 1.933 162 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 162 A C 1.939 179.595 177.584 0.120 0.000 1.175 162 A CA 1.559 53.627 52.037 0.052 0.000 0.628 162 A CB -0.342 18.607 19.000 -0.085 0.000 0.814 162 A HN 1.119 nan 8.150 nan 0.000 0.444 163 G N -3.048 105.907 108.800 0.259 0.000 2.425 163 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.177 163 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.177 163 G C -0.168 174.816 174.900 0.140 0.000 0.999 163 G CA -0.004 45.210 45.100 0.190 0.000 0.723 163 G HN 0.221 nan 8.290 nan 0.000 0.491 164 I N 2.172 122.766 120.570 0.040 0.000 2.377 164 I HA 0.671 4.841 4.170 -0.000 0.000 0.293 164 I C 0.098 176.270 176.117 0.091 0.000 0.987 164 I CA -0.546 60.757 61.300 0.006 0.000 1.185 164 I CB 1.405 39.270 38.000 -0.225 0.000 1.341 164 I HN 0.008 nan 8.210 nan 0.000 0.455 165 S N 6.480 122.259 115.700 0.133 0.000 2.578 165 S HA 0.675 5.144 4.470 -0.000 0.000 0.301 165 S C -0.114 174.558 174.600 0.120 0.000 1.091 165 S CA -0.521 57.767 58.200 0.148 0.000 1.032 165 S CB 2.003 65.300 63.200 0.162 0.000 1.064 165 S HN 0.358 nan 8.310 nan 0.000 0.508 166 I N 4.026 124.665 120.570 0.116 0.000 2.555 166 I HA 0.281 4.451 4.170 -0.000 0.000 0.275 166 I C -2.231 173.930 176.117 0.074 0.000 1.082 166 I CA -2.109 59.225 61.300 0.056 0.000 1.167 166 I CB 1.500 39.516 38.000 0.026 0.000 1.312 166 I HN 0.330 nan 8.210 nan 0.000 0.493 167 P HA 0.086 nan 4.420 nan 0.000 0.272 167 P C -0.534 176.804 177.300 0.064 0.000 1.240 167 P CA -0.174 62.962 63.100 0.059 0.000 0.791 167 P CB 0.858 32.575 31.700 0.027 0.000 0.978 168 N N 0.115 118.861 118.700 0.076 0.000 2.378 168 N HA 0.196 4.936 4.740 -0.000 0.000 0.243 168 N C -0.141 175.413 175.510 0.073 0.000 1.137 168 N CA -0.186 52.917 53.050 0.088 0.000 0.862 168 N CB -0.070 38.492 38.487 0.125 0.000 1.116 168 N HN 0.272 nan 8.380 nan 0.000 0.499 169 I N -0.015 120.589 120.570 0.058 0.000 3.195 169 I HA 0.202 4.372 4.170 -0.000 0.000 0.313 169 I C -1.100 175.057 176.117 0.067 0.000 1.237 169 I CA -1.193 60.143 61.300 0.060 0.000 0.963 169 I CB 1.686 39.704 38.000 0.030 0.000 1.278 169 I HN -0.015 nan 8.210 nan 0.000 0.460 170 Y N 3.750 124.036 120.300 -0.024 0.000 2.335 170 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 170 Y C -0.502 175.352 175.900 -0.077 0.000 0.987 170 Y CA -0.383 57.692 58.100 -0.043 0.000 1.140 170 Y CB 0.816 39.258 38.460 -0.030 0.000 1.173 170 Y HN 0.466 nan 8.280 nan 0.000 0.486 171 R N 7.490 127.483 120.500 -0.846 0.000 2.599 171 R HA 0.349 4.688 4.340 -0.000 0.000 0.295 171 R C -2.044 173.583 176.300 -1.122 0.000 0.963 171 R CA -2.104 53.480 56.100 -0.859 0.000 0.883 171 R CB 1.655 31.492 30.300 -0.772 0.000 1.171 171 R HN 0.473 nan 8.270 nan 0.000 0.450 172 P HA -0.098 nan 4.420 nan 0.000 0.237 172 P C -0.112 177.065 177.300 -0.205 0.000 1.178 172 P CA 1.092 63.927 63.100 -0.441 0.000 0.766 172 P CB 0.221 31.851 31.700 -0.117 0.000 0.876 173 H N -3.402 115.573 119.070 -0.158 0.000 2.528 173 H HA 0.337 4.893 4.556 -0.000 0.000 0.282 173 H C -0.197 175.103 175.328 -0.047 0.000 1.097 173 H CA -0.693 55.312 56.048 -0.071 0.000 1.121 173 H CB -0.816 28.918 29.762 -0.047 0.000 1.590 173 H HN -0.142 nan 8.280 nan 0.000 0.553 174 D N 1.976 122.292 120.400 -0.141 0.000 2.522 174 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 174 D C 0.107 176.431 176.300 0.041 0.000 1.149 174 D CA -0.028 53.968 54.000 -0.007 0.000 0.981 174 D CB 0.340 41.087 40.800 -0.087 0.000 1.041 174 D HN 0.638 nan 8.370 nan 0.000 0.518 175 N N 0.797 119.553 118.700 0.093 0.000 2.268 175 N HA -0.093 4.647 4.740 -0.000 0.000 0.204 175 N C 0.173 175.737 175.510 0.090 0.000 1.124 175 N CA -0.500 52.595 53.050 0.076 0.000 0.838 175 N CB -0.407 38.116 38.487 0.060 0.000 0.994 175 N HN 0.296 nan 8.380 nan 0.000 0.489 176 Y N 1.265 121.585 120.300 0.034 0.000 2.620 176 Y HA 0.160 4.710 4.550 -0.000 0.000 0.330 176 Y C 0.143 176.050 175.900 0.012 0.000 1.186 176 Y CA -0.450 57.676 58.100 0.042 0.000 1.467 176 Y CB 0.633 39.139 38.460 0.077 0.000 1.262 176 Y HN -0.033 nan 8.280 nan 0.000 0.550 177 V N 8.310 127.920 119.914 -0.507 0.000 2.427 177 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 177 V C -0.506 175.424 176.094 -0.273 0.000 1.034 177 V CA -1.040 61.094 62.300 -0.276 0.000 0.893 177 V CB 0.753 32.454 31.823 -0.204 0.000 0.982 177 V HN 0.771 nan 8.190 nan 0.000 0.452 178 L N 6.828 128.041 121.223 -0.015 0.000 2.559 178 L HA 0.257 4.597 4.340 -0.000 0.000 0.274 178 L C 0.380 177.287 176.870 0.061 0.000 1.205 178 L CA 0.457 55.355 54.840 0.097 0.000 0.907 178 L CB -0.099 41.975 42.059 0.024 0.000 1.153 178 L HN 0.650 nan 8.230 nan 0.000 0.490 179 K N 3.037 123.525 120.400 0.146 0.000 2.207 179 K HA 0.352 4.672 4.320 -0.000 0.000 0.255 179 K C -0.416 176.256 176.600 0.120 0.000 0.941 179 K CA -0.860 55.485 56.287 0.097 0.000 0.825 179 K CB 1.763 34.329 32.500 0.109 0.000 1.119 179 K HN 0.457 nan 8.250 nan 0.000 0.430 180 E N 0.174 120.421 120.200 0.079 0.000 2.481 180 E HA -0.091 4.259 4.350 -0.000 0.000 0.263 180 E C 0.902 177.558 176.600 0.094 0.000 0.992 180 E CA 1.244 57.689 56.400 0.075 0.000 0.938 180 E CB 0.254 29.984 29.700 0.051 0.000 0.933 180 E HN 0.870 nan 8.360 nan 0.000 0.453 181 G N 2.986 111.841 108.800 0.092 0.000 2.267 181 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 181 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 181 G C -0.059 174.917 174.900 0.126 0.000 0.998 181 G CA 0.258 45.415 45.100 0.095 0.000 0.620 181 G HN 0.598 nan 8.290 nan 0.000 0.529 182 D N 0.050 120.556 120.400 0.177 0.000 2.443 182 D HA 0.403 5.043 4.640 -0.000 0.000 0.239 182 D C 0.365 176.803 176.300 0.230 0.000 1.136 182 D CA 0.633 54.777 54.000 0.240 0.000 0.879 182 D CB 1.856 42.926 40.800 0.450 0.000 1.195 182 D HN 0.640 nan 8.370 nan 0.000 0.443 183 V N 3.724 123.703 119.914 0.107 0.000 2.444 183 V HA 0.573 4.693 4.120 -0.000 0.000 0.294 183 V C -1.395 174.655 176.094 -0.075 0.000 1.022 183 V CA -0.512 61.839 62.300 0.085 0.000 0.850 183 V CB 0.459 32.311 31.823 0.050 0.000 0.992 183 V HN 0.375 nan 8.190 nan 0.000 0.426 184 F N 4.360 124.292 119.950 -0.031 0.000 2.579 184 F HA 0.872 5.399 4.527 -0.000 0.000 0.324 184 F C 0.443 176.171 175.800 -0.121 0.000 1.058 184 F CA -0.388 57.556 58.000 -0.093 0.000 0.944 184 F CB 2.356 41.314 39.000 -0.071 0.000 1.245 184 F HN 0.685 nan 8.300 nan 0.000 0.477 185 A N 3.098 125.887 122.820 -0.053 0.000 2.303 185 A HA 0.784 5.104 4.320 -0.000 0.000 0.320 185 A C -0.963 176.597 177.584 -0.039 0.000 1.192 185 A CA -0.511 51.432 52.037 -0.156 0.000 0.821 185 A CB 0.331 18.964 19.000 -0.611 0.000 1.188 185 A HN 0.678 nan 8.150 nan 0.000 0.492 186 I N 2.711 123.303 120.570 0.038 0.000 2.330 186 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 186 I C -0.090 176.061 176.117 0.057 0.000 1.001 186 I CA -0.145 61.191 61.300 0.060 0.000 1.193 186 I CB 1.529 39.566 38.000 0.061 0.000 1.345 186 I HN 0.824 nan 8.210 nan 0.000 0.461 187 E N 8.066 128.324 120.200 0.097 0.000 2.460 187 E HA 0.415 4.765 4.350 -0.000 0.000 0.249 187 E C -2.949 173.730 176.600 0.132 0.000 0.962 187 E CA -1.878 54.576 56.400 0.090 0.000 0.787 187 E CB 1.671 31.459 29.700 0.146 0.000 1.341 187 E HN 0.207 nan 8.360 nan 0.000 0.407 188 P HA 0.245 nan 4.420 nan 0.000 0.278 188 P C -1.042 176.249 177.300 -0.015 0.000 1.238 188 P CA -0.353 62.802 63.100 0.092 0.000 0.794 188 P CB 0.693 32.420 31.700 0.045 0.000 0.955 189 F N 0.839 120.805 119.950 0.026 0.000 2.540 189 F HA 0.629 5.156 4.527 -0.000 0.000 0.317 189 F C 0.263 176.064 175.800 0.002 0.000 1.104 189 F CA -0.470 57.535 58.000 0.008 0.000 0.913 189 F CB 2.272 41.265 39.000 -0.013 0.000 1.170 189 F HN 0.349 nan 8.300 nan 0.000 0.450 190 A N 1.743 124.632 122.820 0.116 0.000 2.469 190 A HA 0.885 5.204 4.320 -0.000 0.000 0.299 190 A C -0.818 176.766 177.584 0.001 0.000 1.098 190 A CA -0.628 51.438 52.037 0.048 0.000 0.737 190 A CB 2.152 21.123 19.000 -0.048 0.000 1.312 190 A HN 0.676 nan 8.150 nan 0.000 0.414 191 T N -0.494 114.079 114.554 0.030 0.000 2.769 191 T HA 0.463 4.813 4.350 -0.000 0.000 0.306 191 T C -0.004 174.770 174.700 0.123 0.000 1.400 191 T CA 0.156 62.262 62.100 0.010 0.000 1.007 191 T CB 0.852 69.732 68.868 0.021 0.000 1.392 191 T HN 1.145 nan 8.240 nan 0.000 0.500 192 I N -0.292 120.334 120.570 0.094 0.000 3.956 192 I HA 0.504 4.673 4.170 -0.000 0.000 0.333 192 I C 1.056 177.216 176.117 0.072 0.000 1.302 192 I CA -0.448 60.945 61.300 0.154 0.000 1.122 192 I CB -0.424 37.654 38.000 0.129 0.000 1.013 192 I HN 0.498 nan 8.210 nan 0.000 0.405 193 G N 1.099 109.924 108.800 0.042 0.000 2.666 193 G HA2 0.437 4.397 3.960 -0.000 0.000 0.207 193 G HA3 0.437 4.397 3.960 -0.000 0.000 0.207 193 G C 1.111 176.026 174.900 0.025 0.000 1.481 193 G CA 0.294 45.408 45.100 0.022 0.000 1.071 193 G HN 0.234 nan 8.290 nan 0.000 0.572 194 A N -2.041 120.786 122.820 0.013 0.000 1.929 194 A HA 0.410 4.730 4.320 -0.000 0.000 0.216 194 A C 1.845 179.439 177.584 0.017 0.000 1.176 194 A CA 2.045 54.089 52.037 0.011 0.000 0.628 194 A CB -0.617 18.385 19.000 0.003 0.000 0.816 194 A HN 2.340 nan 8.150 nan 0.000 0.444 195 G N -1.753 107.056 108.800 0.016 0.000 2.181 195 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.152 195 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.152 195 G C -0.262 174.639 174.900 0.002 0.000 1.026 195 G CA 0.271 45.384 45.100 0.022 0.000 0.699 195 G HN 0.784 nan 8.290 nan 0.000 0.497 196 Q N -1.057 118.735 119.800 -0.013 0.000 2.418 196 Q HA 0.733 5.073 4.340 -0.000 0.000 0.282 196 Q C -1.186 174.787 176.000 -0.046 0.000 1.044 196 Q CA -0.746 55.039 55.803 -0.030 0.000 0.813 196 Q CB 2.984 31.710 28.738 -0.020 0.000 1.428 196 Q HN 0.381 nan 8.270 nan 0.000 0.402 197 V N 3.051 122.924 119.914 -0.068 0.000 2.960 197 V HA 0.702 4.822 4.120 -0.000 0.000 0.315 197 V C -0.879 175.177 176.094 -0.062 0.000 1.087 197 V CA -0.676 61.576 62.300 -0.081 0.000 0.982 197 V CB 2.119 33.855 31.823 -0.143 0.000 1.039 197 V HN 0.789 nan 8.190 nan 0.000 0.437 198 I N 1.339 121.878 120.570 -0.053 0.000 2.802 198 I HA 0.488 4.658 4.170 -0.000 0.000 0.298 198 I C -0.490 175.605 176.117 -0.035 0.000 1.176 198 I CA -0.660 60.617 61.300 -0.039 0.000 1.025 198 I CB 2.458 40.440 38.000 -0.031 0.000 1.243 198 I HN 0.644 nan 8.210 nan 0.000 0.424 199 E N 3.467 123.649 120.200 -0.030 0.000 2.413 199 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 199 E C -1.294 175.285 176.600 -0.034 0.000 1.015 199 E CA 0.470 56.853 56.400 -0.030 0.000 0.916 199 E CB 1.112 30.788 29.700 -0.040 0.000 0.947 199 E HN 0.315 nan 8.360 nan 0.000 0.440 200 V N 5.383 125.277 119.914 -0.033 0.000 2.969 200 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 200 V C -2.338 173.732 176.094 -0.041 0.000 1.192 200 V CA -1.679 60.603 62.300 -0.031 0.000 0.962 200 V CB 2.366 34.180 31.823 -0.014 0.000 1.045 200 V HN 0.690 nan 8.190 nan 0.000 0.428 201 P HA 0.329 nan 4.420 nan 0.000 0.272 201 P C -2.684 174.591 177.300 -0.041 0.000 1.240 201 P CA -0.901 62.159 63.100 -0.068 0.000 0.791 201 P CB 0.405 32.069 31.700 -0.060 0.000 0.978 202 P HA 0.197 nan 4.420 nan 0.000 0.306 202 P C -0.585 176.586 177.300 -0.214 0.000 1.309 202 P CA -0.111 62.893 63.100 -0.160 0.000 0.759 202 P CB 0.346 31.908 31.700 -0.231 0.000 1.314 203 T N -1.170 113.205 114.554 -0.299 0.000 2.786 203 T HA 0.419 4.769 4.350 -0.000 0.000 0.283 203 T C 0.302 174.695 174.700 -0.512 0.000 0.992 203 T CA -0.569 61.281 62.100 -0.416 0.000 0.954 203 T CB 0.133 68.697 68.868 -0.507 0.000 0.934 203 T HN 0.010 nan 8.240 nan 0.000 0.440 204 L N 3.851 124.785 121.223 -0.480 0.000 2.701 204 L HA 0.562 4.902 4.340 -0.000 0.000 0.238 204 L C 0.198 176.868 176.870 -0.334 0.000 1.106 204 L CA 0.314 54.921 54.840 -0.388 0.000 0.898 204 L CB 0.042 41.872 42.059 -0.383 0.000 1.188 204 L HN 0.737 nan 8.230 nan 0.000 0.508 205 I N -1.209 119.060 120.570 -0.502 0.000 2.465 205 I HA 0.355 4.524 4.170 -0.000 0.000 0.291 205 I C -1.079 174.655 176.117 -0.638 0.000 1.014 205 I CA -0.683 60.333 61.300 -0.475 0.000 1.093 205 I CB 1.769 39.536 38.000 -0.389 0.000 1.267 205 I HN -0.129 nan 8.210 nan 0.000 0.431 206 Y N 4.979 124.837 120.300 -0.738 0.000 2.605 206 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 206 Y C -0.285 175.068 175.900 -0.912 0.000 1.036 206 Y CA -0.923 56.715 58.100 -0.769 0.000 1.065 206 Y CB 2.441 40.431 38.460 -0.784 0.000 1.288 206 Y HN 0.410 nan 8.280 nan 0.000 0.481 207 M N 2.160 121.679 119.600 -0.135 0.000 2.267 207 M HA 0.352 4.832 4.480 -0.000 0.000 0.289 207 M C -1.857 174.643 176.300 0.334 0.000 1.043 207 M CA -0.900 54.483 55.300 0.137 0.000 0.928 207 M CB 1.431 34.143 32.600 0.186 0.000 1.613 207 M HN 0.773 nan 8.290 nan 0.000 0.450 208 Y N 5.386 125.925 120.300 0.399 0.000 2.544 208 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 208 Y C 0.221 176.211 175.900 0.150 0.000 1.136 208 Y CA 0.767 59.030 58.100 0.271 0.000 1.417 208 Y CB 0.827 39.428 38.460 0.234 0.000 1.229 208 Y HN 0.504 nan 8.280 nan 0.000 0.532 209 V N 3.109 122.723 119.914 -0.501 0.000 3.539 209 V HA 0.476 4.596 4.120 -0.000 0.000 0.262 209 V C 0.111 175.810 176.094 -0.660 0.000 1.381 209 V CA 0.030 62.049 62.300 -0.469 0.000 1.060 209 V CB 0.152 31.847 31.823 -0.214 0.000 0.842 209 V HN 0.700 nan 8.190 nan 0.000 0.445 210 R N 0.766 120.755 120.500 -0.852 0.000 2.535 210 R HA 0.348 4.688 4.340 -0.000 0.000 0.274 210 R C -1.837 174.309 176.300 -0.258 0.000 1.090 210 R CA -0.324 55.490 56.100 -0.477 0.000 0.930 210 R CB 1.997 32.170 30.300 -0.212 0.000 1.223 210 R HN 0.279 nan 8.270 nan 0.000 0.441 211 D N 4.000 124.407 120.400 0.011 0.000 2.470 211 D HA 0.177 4.816 4.640 -0.000 0.000 0.226 211 D C -0.303 176.047 176.300 0.083 0.000 1.196 211 D CA -0.137 53.983 54.000 0.199 0.000 0.979 211 D CB 0.466 41.392 40.800 0.210 0.000 1.059 211 D HN 0.295 nan 8.370 nan 0.000 0.515 212 V N 1.758 121.714 119.914 0.069 0.000 2.769 212 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 212 V C -2.223 173.896 176.094 0.042 0.000 1.058 212 V CA -1.955 60.366 62.300 0.036 0.000 0.952 212 V CB 1.408 33.239 31.823 0.013 0.000 1.019 212 V HN 0.290 nan 8.190 nan 0.000 0.445 213 P HA 0.389 nan 4.420 nan 0.000 0.282 213 P C -0.688 176.623 177.300 0.019 0.000 1.262 213 P CA -0.085 63.028 63.100 0.023 0.000 0.773 213 P CB 1.387 33.097 31.700 0.016 0.000 0.879 214 V N 2.254 122.180 119.914 0.020 0.000 2.448 214 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 214 V C 1.515 177.618 176.094 0.015 0.000 1.025 214 V CA -0.920 61.390 62.300 0.017 0.000 0.859 214 V CB 2.075 33.908 31.823 0.018 0.000 0.988 214 V HN 0.338 nan 8.190 nan 0.000 0.431 215 R N 2.384 122.892 120.500 0.012 0.000 2.070 215 R HA 0.027 4.367 4.340 -0.000 0.000 0.233 215 R C 0.701 177.009 176.300 0.013 0.000 1.137 215 R CA 0.890 56.997 56.100 0.011 0.000 0.945 215 R CB -0.425 29.879 30.300 0.008 0.000 0.845 215 R HN 0.630 nan 8.270 nan 0.000 0.430 216 V N 1.835 121.757 119.914 0.014 0.000 2.655 216 V HA 0.000 4.120 4.120 -0.000 0.000 0.300 216 V C 1.764 177.873 176.094 0.026 0.000 1.044 216 V CA 0.307 62.617 62.300 0.017 0.000 1.095 216 V CB 1.187 33.019 31.823 0.015 0.000 0.952 216 V HN 0.335 nan 8.190 nan 0.000 0.485 217 A N 3.557 126.394 122.820 0.027 0.000 1.883 217 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 217 A C 2.007 179.635 177.584 0.075 0.000 1.186 217 A CA 1.975 54.035 52.037 0.039 0.000 0.624 217 A CB -0.490 18.523 19.000 0.022 0.000 0.822 217 A HN 0.885 nan 8.150 nan 0.000 0.444 218 Q N -0.231 119.613 119.800 0.073 0.000 2.061 218 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 218 Q C 2.396 178.462 176.000 0.111 0.000 0.984 218 Q CA 1.950 57.827 55.803 0.123 0.000 0.846 218 Q CB -0.663 28.126 28.738 0.084 0.000 0.902 218 Q HN 0.657 nan 8.270 nan 0.000 0.421 219 A N 1.093 123.942 122.820 0.048 0.000 1.859 219 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 219 A C 2.079 179.665 177.584 0.004 0.000 1.198 219 A CA 2.020 54.062 52.037 0.008 0.000 0.629 219 A CB -0.764 18.240 19.000 0.006 0.000 0.830 219 A HN 0.351 nan 8.150 nan 0.000 0.446 220 R N -1.607 118.914 120.500 0.035 0.000 2.170 220 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 220 R C 1.889 178.221 176.300 0.054 0.000 1.145 220 R CA 2.016 58.137 56.100 0.035 0.000 0.984 220 R CB -0.434 29.893 30.300 0.044 0.000 0.869 220 R HN 0.557 nan 8.270 nan 0.000 0.455 221 F N 0.908 120.833 119.950 -0.042 0.000 2.094 221 F HA -0.070 4.457 4.527 -0.000 0.000 0.291 221 F C 1.889 177.645 175.800 -0.074 0.000 1.109 221 F CA 1.035 59.001 58.000 -0.056 0.000 1.221 221 F CB -0.837 38.133 39.000 -0.051 0.000 1.014 221 F HN -0.037 nan 8.300 nan 0.000 0.473 222 L N 0.364 121.258 121.223 -0.549 0.000 1.978 222 L HA -0.274 4.066 4.340 -0.000 0.000 0.218 222 L C 2.687 179.265 176.870 -0.486 0.000 1.075 222 L CA 1.852 56.299 54.840 -0.656 0.000 0.767 222 L CB -0.847 41.034 42.059 -0.296 0.000 0.890 222 L HN 0.355 nan 8.230 nan 0.000 0.434 223 L N -0.126 120.940 121.223 -0.263 0.000 1.990 223 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 223 L C 2.645 179.372 176.870 -0.238 0.000 1.072 223 L CA 2.387 57.121 54.840 -0.176 0.000 0.755 223 L CB -1.025 41.003 42.059 -0.052 0.000 0.889 223 L HN 0.359 nan 8.230 nan 0.000 0.432 224 A N -0.315 122.381 122.820 -0.206 0.000 1.972 224 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 224 A C 2.414 179.838 177.584 -0.268 0.000 1.169 224 A CA 1.899 53.828 52.037 -0.180 0.000 0.635 224 A CB -0.470 18.495 19.000 -0.057 0.000 0.810 224 A HN 0.556 nan 8.150 nan 0.000 0.446 225 K N -0.228 119.918 120.400 -0.422 0.000 2.007 225 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 225 K C 1.857 178.164 176.600 -0.489 0.000 1.047 225 K CA 1.262 57.272 56.287 -0.462 0.000 0.937 225 K CB -0.324 31.771 32.500 -0.676 0.000 0.718 225 K HN 0.432 nan 8.250 nan 0.000 0.438 226 I N 1.639 121.918 120.570 -0.485 0.000 2.087 226 I HA -0.406 3.764 4.170 -0.000 0.000 0.240 226 I C 2.662 178.537 176.117 -0.403 0.000 1.054 226 I CA 1.743 62.779 61.300 -0.439 0.000 1.311 226 I CB -0.336 37.423 38.000 -0.400 0.000 1.024 226 I HN 0.312 nan 8.210 nan 0.000 0.402 227 K N 0.359 120.478 120.400 -0.470 0.000 2.020 227 K HA -0.299 4.021 4.320 -0.000 0.000 0.212 227 K C 2.288 178.666 176.600 -0.370 0.000 1.050 227 K CA 1.886 57.831 56.287 -0.570 0.000 0.929 227 K CB -0.085 32.076 32.500 -0.564 0.000 0.714 227 K HN 0.002 nan 8.250 nan 0.000 0.443 228 R N 1.023 121.328 120.500 -0.326 0.000 2.109 228 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 228 R C 2.254 178.386 176.300 -0.280 0.000 1.132 228 R CA 1.995 57.938 56.100 -0.262 0.000 0.907 228 R CB -0.507 29.657 30.300 -0.226 0.000 0.825 228 R HN 0.204 nan 8.270 nan 0.000 0.432 229 E N -1.124 118.819 120.200 -0.428 0.000 2.150 229 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 229 E C 1.568 177.926 176.600 -0.403 0.000 0.985 229 E CA 1.168 57.257 56.400 -0.518 0.000 0.814 229 E CB 0.101 29.297 29.700 -0.840 0.000 0.752 229 E HN 0.374 nan 8.360 nan 0.000 0.466 230 Y N -0.992 119.273 120.300 -0.057 0.000 2.422 230 Y HA 0.269 4.819 4.550 -0.000 0.000 0.291 230 Y C 1.706 177.640 175.900 0.057 0.000 1.144 230 Y CA 0.513 58.652 58.100 0.064 0.000 1.208 230 Y CB -0.533 37.994 38.460 0.112 0.000 1.195 230 Y HN 0.076 nan 8.280 nan 0.000 0.535 231 G N 0.478 109.328 108.800 0.084 0.000 2.539 231 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.256 231 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.256 231 G C 1.123 176.144 174.900 0.202 0.000 1.233 231 G CA 0.785 45.897 45.100 0.020 0.000 0.936 231 G HN 0.380 nan 8.290 nan 0.000 0.571 232 T N 0.005 114.658 114.554 0.164 0.000 2.881 232 T HA 0.114 4.464 4.350 -0.000 0.000 0.270 232 T C 1.557 176.414 174.700 0.262 0.000 1.068 232 T CA 1.480 63.719 62.100 0.232 0.000 1.131 232 T CB -0.287 68.674 68.868 0.155 0.000 0.871 232 T HN 0.643 nan 8.240 nan 0.000 0.479 233 L N 2.221 123.609 121.223 0.276 0.000 2.367 233 L HA 0.311 4.650 4.340 -0.000 0.000 0.275 233 L C -2.310 174.770 176.870 0.350 0.000 1.129 233 L CA -2.302 52.715 54.840 0.297 0.000 0.839 233 L CB -0.171 42.059 42.059 0.285 0.000 1.133 233 L HN -0.085 nan 8.230 nan 0.000 0.453 234 P HA -0.047 nan 4.420 nan 0.000 0.264 234 P C -0.952 176.398 177.300 0.084 0.000 1.179 234 P CA 0.418 63.591 63.100 0.122 0.000 0.763 234 P CB 0.258 31.960 31.700 0.003 0.000 0.806 235 F N 0.313 120.172 119.950 -0.151 0.000 2.577 235 F HA 0.845 5.372 4.527 -0.000 0.000 0.318 235 F C -0.549 174.873 175.800 -0.630 0.000 1.065 235 F CA -1.858 55.801 58.000 -0.569 0.000 0.929 235 F CB 0.917 39.575 39.000 -0.570 0.000 1.237 235 F HN 0.279 nan 8.300 nan 0.000 0.468 236 A N 1.744 123.942 122.820 -1.036 0.000 2.302 236 A HA 0.330 4.650 4.320 -0.000 0.000 0.285 236 A C 0.169 177.730 177.584 -0.039 0.000 1.105 236 A CA -0.475 51.163 52.037 -0.663 0.000 0.816 236 A CB 0.125 18.491 19.000 -1.055 0.000 1.067 236 A HN 1.095 nan 8.150 nan 0.000 0.489 237 Y N 1.370 121.655 120.300 -0.026 0.000 2.242 237 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 237 Y C 2.339 178.319 175.900 0.133 0.000 1.137 237 Y CA 2.212 60.399 58.100 0.146 0.000 1.181 237 Y CB -0.090 38.431 38.460 0.102 0.000 0.989 237 Y HN 0.783 nan 8.280 nan 0.000 0.527 238 R N -0.408 120.290 120.500 0.330 0.000 2.117 238 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 238 R C 1.686 178.204 176.300 0.362 0.000 1.143 238 R CA 2.051 58.346 56.100 0.325 0.000 0.968 238 R CB -0.545 29.931 30.300 0.294 0.000 0.863 238 R HN 0.489 nan 8.270 nan 0.000 0.444 239 W N 0.235 121.620 121.300 0.143 0.000 2.425 239 W HA -0.023 4.637 4.660 -0.000 0.000 0.277 239 W C 1.439 178.017 176.519 0.099 0.000 1.231 239 W CA 0.517 57.938 57.345 0.127 0.000 1.248 239 W CB -0.367 29.169 29.460 0.126 0.000 1.117 239 W HN 0.123 nan 8.180 nan 0.000 0.568 240 L N -0.096 121.277 121.223 0.251 0.000 2.607 240 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 240 L C 1.978 178.835 176.870 -0.023 0.000 1.123 240 L CA 0.175 55.063 54.840 0.081 0.000 0.890 240 L CB -0.628 41.425 42.059 -0.011 0.000 1.103 240 L HN -0.046 nan 8.230 nan 0.000 0.468 241 Q N 1.187 120.981 119.800 -0.011 0.000 2.297 241 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 241 Q C 1.173 177.190 176.000 0.028 0.000 0.962 241 Q CA 1.059 56.839 55.803 -0.037 0.000 0.879 241 Q CB 0.078 28.830 28.738 0.024 0.000 0.947 241 Q HN 0.668 nan 8.270 nan 0.000 0.462 242 N N -0.451 118.286 118.700 0.061 0.000 2.327 242 N HA -0.012 4.728 4.740 -0.000 0.000 0.231 242 N C -0.385 175.161 175.510 0.061 0.000 1.130 242 N CA 0.154 53.240 53.050 0.061 0.000 0.845 242 N CB 0.609 39.136 38.487 0.067 0.000 1.073 242 N HN 0.074 nan 8.380 nan 0.000 0.496 243 D N 0.597 121.036 120.400 0.064 0.000 2.597 243 D HA 0.151 4.791 4.640 -0.000 0.000 0.261 243 D C 0.767 177.126 176.300 0.099 0.000 1.023 243 D CA 0.715 54.777 54.000 0.105 0.000 0.927 243 D CB 0.709 41.592 40.800 0.138 0.000 1.168 243 D HN 0.468 nan 8.370 nan 0.000 0.491 244 M N -0.371 119.266 119.600 0.062 0.000 2.465 244 M HA 0.509 4.988 4.480 -0.000 0.000 0.284 244 M C -2.980 173.334 176.300 0.024 0.000 1.212 244 M CA -1.772 53.558 55.300 0.050 0.000 0.910 244 M CB 2.880 35.524 32.600 0.073 0.000 1.725 244 M HN -0.383 nan 8.290 nan 0.000 0.477 245 P HA -0.003 nan 4.420 nan 0.000 0.265 245 P C 0.117 177.434 177.300 0.028 0.000 1.187 245 P CA 0.429 63.547 63.100 0.030 0.000 0.766 245 P CB 0.804 32.522 31.700 0.030 0.000 0.820 246 E N 3.113 123.339 120.200 0.042 0.000 2.103 246 E HA -0.301 4.049 4.350 -0.000 0.000 0.229 246 E C 2.201 178.837 176.600 0.059 0.000 1.061 246 E CA 2.566 59.004 56.400 0.063 0.000 0.916 246 E CB -1.077 28.680 29.700 0.096 0.000 0.806 246 E HN 0.687 nan 8.360 nan 0.000 0.489 247 G N 0.060 108.891 108.800 0.053 0.000 2.547 247 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 247 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 247 G C 1.477 176.399 174.900 0.036 0.000 1.140 247 G CA 1.239 46.366 45.100 0.044 0.000 0.760 247 G HN 0.272 nan 8.290 nan 0.000 0.583 248 Q N -0.554 119.264 119.800 0.030 0.000 1.965 248 Q HA -0.041 4.298 4.340 -0.000 0.000 0.200 248 Q C 2.642 178.653 176.000 0.019 0.000 0.981 248 Q CA 1.105 56.922 55.803 0.025 0.000 0.834 248 Q CB -0.796 27.958 28.738 0.027 0.000 0.900 248 Q HN 0.416 nan 8.270 nan 0.000 0.426 249 L N 1.863 123.090 121.223 0.006 0.000 2.010 249 L HA -0.283 4.057 4.340 -0.000 0.000 0.219 249 L C 2.267 179.134 176.870 -0.005 0.000 1.077 249 L CA 2.145 56.968 54.840 -0.029 0.000 0.773 249 L CB -0.831 41.171 42.059 -0.096 0.000 0.892 249 L HN 0.083 nan 8.230 nan 0.000 0.436 250 K N -0.893 119.536 120.400 0.048 0.000 2.052 250 K HA -0.211 4.109 4.320 -0.000 0.000 0.215 250 K C 2.052 178.680 176.600 0.046 0.000 1.053 250 K CA 1.979 58.322 56.287 0.093 0.000 0.934 250 K CB -0.581 31.975 32.500 0.094 0.000 0.717 250 K HN 0.299 nan 8.250 nan 0.000 0.450 251 L N -0.063 121.177 121.223 0.028 0.000 2.017 251 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 251 L C 2.369 179.240 176.870 0.001 0.000 1.073 251 L CA 2.037 56.886 54.840 0.015 0.000 0.745 251 L CB -1.607 40.462 42.059 0.016 0.000 0.894 251 L HN 0.335 nan 8.230 nan 0.000 0.432 252 A N 0.082 122.898 122.820 -0.006 0.000 1.859 252 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 252 A C 2.219 179.772 177.584 -0.051 0.000 1.209 252 A CA 1.926 53.949 52.037 -0.023 0.000 0.639 252 A CB -0.941 18.040 19.000 -0.032 0.000 0.835 252 A HN 0.301 nan 8.150 nan 0.000 0.450 253 L N -0.180 120.994 121.223 -0.083 0.000 1.990 253 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 253 L C 2.509 179.319 176.870 -0.101 0.000 1.072 253 L CA 2.097 56.836 54.840 -0.168 0.000 0.755 253 L CB -0.960 40.953 42.059 -0.243 0.000 0.889 253 L HN 0.346 nan 8.230 nan 0.000 0.432 254 K N -0.929 119.454 120.400 -0.027 0.000 2.044 254 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 254 K C 1.948 178.545 176.600 -0.006 0.000 1.049 254 K CA 1.985 58.274 56.287 0.005 0.000 0.927 254 K CB -0.655 31.855 32.500 0.016 0.000 0.713 254 K HN 0.408 nan 8.250 nan 0.000 0.443 255 T N 2.473 117.021 114.554 -0.010 0.000 2.708 255 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 255 T C 1.839 176.535 174.700 -0.006 0.000 1.037 255 T CA 0.846 62.943 62.100 -0.005 0.000 1.146 255 T CB -0.110 68.757 68.868 -0.002 0.000 0.865 255 T HN 0.005 nan 8.240 nan 0.000 0.435 256 L N 1.139 122.354 121.223 -0.014 0.000 2.079 256 L HA -0.075 4.264 4.340 -0.000 0.000 0.210 256 L C 2.512 179.386 176.870 0.007 0.000 1.081 256 L CA 1.711 56.551 54.840 -0.000 0.000 0.752 256 L CB -1.319 40.736 42.059 -0.006 0.000 0.896 256 L HN 0.428 nan 8.230 nan 0.000 0.433 257 E N 0.090 120.289 120.200 -0.002 0.000 2.028 257 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 257 E C 2.150 178.748 176.600 -0.003 0.000 0.988 257 E CA 1.120 57.525 56.400 0.008 0.000 0.799 257 E CB 0.137 29.852 29.700 0.026 0.000 0.755 257 E HN 0.315 nan 8.360 nan 0.000 0.447 258 K N -0.062 120.335 120.400 -0.005 0.000 2.147 258 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 258 K C 2.087 178.684 176.600 -0.005 0.000 1.049 258 K CA 0.914 57.196 56.287 -0.008 0.000 0.936 258 K CB -0.080 32.416 32.500 -0.007 0.000 0.722 258 K HN 0.177 nan 8.250 nan 0.000 0.446 259 A N 0.529 123.348 122.820 -0.001 0.000 1.897 259 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 259 A C 1.438 179.021 177.584 -0.002 0.000 1.181 259 A CA 1.542 53.579 52.037 0.001 0.000 0.620 259 A CB -0.316 18.688 19.000 0.007 0.000 0.821 259 A HN 0.416 nan 8.150 nan 0.000 0.443 260 G N -2.554 106.246 108.800 0.001 0.000 2.226 260 G HA2 0.175 4.135 3.960 -0.000 0.000 0.176 260 G HA3 0.175 4.135 3.960 -0.000 0.000 0.176 260 G C 0.621 175.507 174.900 -0.023 0.000 1.042 260 G CA 0.584 45.680 45.100 -0.005 0.000 0.732 260 G HN 1.331 nan 8.290 nan 0.000 0.494 261 A N -0.505 122.317 122.820 0.003 0.000 2.169 261 A HA 0.745 5.065 4.320 -0.000 0.000 0.210 261 A C 1.072 178.663 177.584 0.013 0.000 1.168 261 A CA 1.353 53.390 52.037 0.001 0.000 0.813 261 A CB -0.002 19.063 19.000 0.109 0.000 0.861 261 A HN 1.672 nan 8.150 nan 0.000 0.481 262 I N -5.695 114.920 120.570 0.075 0.000 2.827 262 I HA 0.611 4.781 4.170 -0.000 0.000 0.298 262 I C -1.241 174.953 176.117 0.129 0.000 1.235 262 I CA -1.126 60.268 61.300 0.157 0.000 1.021 262 I CB 1.608 39.782 38.000 0.290 0.000 1.259 262 I HN -0.000 nan 8.210 nan 0.000 0.427 263 Y N 2.720 122.975 120.300 -0.076 0.000 2.361 263 Y HA 0.755 5.305 4.550 -0.000 0.000 0.332 263 Y C 0.409 176.143 175.900 -0.276 0.000 1.101 263 Y CA -0.228 57.737 58.100 -0.224 0.000 1.137 263 Y CB 2.021 40.242 38.460 -0.397 0.000 1.207 263 Y HN 0.807 nan 8.280 nan 0.000 0.463 264 G N 4.217 112.556 108.800 -0.769 0.000 2.332 264 G HA2 0.295 4.255 3.960 -0.000 0.000 0.310 264 G HA3 0.295 4.255 3.960 -0.000 0.000 0.310 264 G C -1.918 172.432 174.900 -0.916 0.000 1.123 264 G CA -0.322 44.332 45.100 -0.742 0.000 0.873 264 G HN 0.577 nan 8.290 nan 0.000 0.460 265 Y N 3.170 123.102 120.300 -0.615 0.000 2.841 265 Y HA 0.306 4.856 4.550 -0.000 0.000 0.329 265 Y C -1.827 173.802 175.900 -0.452 0.000 1.062 265 Y CA -2.253 55.538 58.100 -0.515 0.000 1.281 265 Y CB 1.226 39.282 38.460 -0.673 0.000 1.147 265 Y HN 0.396 nan 8.280 nan 0.000 0.521 266 P HA 0.019 nan 4.420 nan 0.000 0.271 266 P C -0.248 177.039 177.300 -0.023 0.000 1.244 266 P CA -0.261 62.746 63.100 -0.155 0.000 0.793 266 P CB 0.826 32.446 31.700 -0.134 0.000 0.984 267 V N 1.287 121.187 119.914 -0.023 0.000 2.811 267 V HA 0.090 4.210 4.120 -0.000 0.000 0.302 267 V C 0.464 176.577 176.094 0.032 0.000 1.063 267 V CA 0.114 62.444 62.300 0.050 0.000 1.088 267 V CB 0.021 31.897 31.823 0.090 0.000 0.982 267 V HN 0.277 nan 8.190 nan 0.000 0.485 268 L N 4.748 125.978 121.223 0.012 0.000 2.325 268 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 268 L C -0.125 176.722 176.870 -0.039 0.000 1.004 268 L CA -0.290 54.525 54.840 -0.041 0.000 0.823 268 L CB 1.393 43.377 42.059 -0.124 0.000 1.236 268 L HN 0.579 nan 8.230 nan 0.000 0.415 269 K N 2.412 122.792 120.400 -0.034 0.000 2.259 269 K HA 0.296 4.616 4.320 -0.000 0.000 0.252 269 K C -0.430 176.147 176.600 -0.037 0.000 0.936 269 K CA -0.798 55.471 56.287 -0.029 0.000 0.810 269 K CB 1.835 34.324 32.500 -0.018 0.000 1.143 269 K HN 0.413 nan 8.250 nan 0.000 0.427 270 E N 3.450 123.629 120.200 -0.035 0.000 2.414 270 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 270 E C 1.137 177.721 176.600 -0.025 0.000 1.000 270 E CA 0.212 56.593 56.400 -0.032 0.000 0.914 270 E CB 0.637 30.321 29.700 -0.026 0.000 0.948 270 E HN 0.642 nan 8.360 nan 0.000 0.444 271 I N 1.580 122.136 120.570 -0.024 0.000 2.700 271 I HA -0.145 4.025 4.170 -0.000 0.000 0.261 271 I C 1.132 177.241 176.117 -0.013 0.000 1.219 271 I CA 1.117 62.406 61.300 -0.018 0.000 1.463 271 I CB 0.108 38.098 38.000 -0.017 0.000 1.092 271 I HN 0.180 nan 8.210 nan 0.000 0.452 272 R N 1.415 121.908 120.500 -0.012 0.000 2.629 272 R HA 0.190 4.529 4.340 -0.000 0.000 0.408 272 R C -0.327 175.967 176.300 -0.010 0.000 1.057 272 R CA -0.277 55.818 56.100 -0.008 0.000 1.119 272 R CB 0.038 30.335 30.300 -0.004 0.000 1.403 272 R HN 0.305 nan 8.270 nan 0.000 0.576 273 N N 1.097 119.788 118.700 -0.015 0.000 2.725 273 N HA -0.143 4.596 4.740 -0.000 0.000 0.251 273 N C -0.199 175.298 175.510 -0.022 0.000 1.031 273 N CA 1.414 54.453 53.050 -0.018 0.000 0.720 273 N CB -0.991 37.488 38.487 -0.014 0.000 0.930 273 N HN 0.483 nan 8.380 nan 0.000 0.543 274 G N 0.129 108.914 108.800 -0.025 0.000 2.332 274 G HA2 0.539 4.499 3.960 -0.000 0.000 0.310 274 G HA3 0.539 4.499 3.960 -0.000 0.000 0.310 274 G C 0.719 175.579 174.900 -0.067 0.000 1.123 274 G CA -0.589 44.492 45.100 -0.032 0.000 0.873 274 G HN 0.243 nan 8.290 nan 0.000 0.460 275 I N 1.436 121.934 120.570 -0.121 0.000 2.948 275 I HA -0.087 4.082 4.170 -0.000 0.000 0.303 275 I C 0.402 176.398 176.117 -0.202 0.000 1.224 275 I CA 0.550 61.713 61.300 -0.229 0.000 1.442 275 I CB 0.556 38.279 38.000 -0.461 0.000 1.328 275 I HN -0.016 nan 8.210 nan 0.000 0.578 276 V N 5.689 125.504 119.914 -0.164 0.000 2.540 276 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 276 V C 0.247 176.295 176.094 -0.077 0.000 1.035 276 V CA -0.726 61.534 62.300 -0.066 0.000 0.873 276 V CB 1.677 33.527 31.823 0.046 0.000 0.992 276 V HN 0.940 nan 8.190 nan 0.000 0.428 277 A N 4.063 126.839 122.820 -0.073 0.000 2.354 277 A HA 0.952 5.272 4.320 -0.000 0.000 0.321 277 A C -0.750 176.753 177.584 -0.135 0.000 1.125 277 A CA -0.579 51.419 52.037 -0.065 0.000 0.799 277 A CB 2.043 21.020 19.000 -0.039 0.000 1.293 277 A HN 0.817 nan 8.150 nan 0.000 0.452 278 Q N 0.438 120.102 119.800 -0.228 0.000 2.426 278 Q HA 0.654 4.994 4.340 -0.000 0.000 0.278 278 Q C -2.337 173.392 176.000 -0.452 0.000 1.007 278 Q CA -0.419 55.100 55.803 -0.472 0.000 0.850 278 Q CB 1.655 29.820 28.738 -0.954 0.000 1.427 278 Q HN 0.668 nan 8.270 nan 0.000 0.391 279 F N 0.899 120.633 119.950 -0.361 0.000 2.608 279 F HA 0.511 5.037 4.527 -0.000 0.000 0.309 279 F C -0.607 175.025 175.800 -0.281 0.000 1.103 279 F CA -0.505 57.330 58.000 -0.274 0.000 0.954 279 F CB 2.435 41.299 39.000 -0.227 0.000 1.267 279 F HN 0.625 nan 8.300 nan 0.000 0.444 280 E N 2.052 122.158 120.200 -0.155 0.000 2.375 280 E HA 0.449 4.798 4.350 -0.000 0.000 0.280 280 E C -2.092 174.380 176.600 -0.213 0.000 0.972 280 E CA -0.703 55.615 56.400 -0.136 0.000 0.782 280 E CB 2.043 31.716 29.700 -0.045 0.000 1.229 280 E HN 0.670 nan 8.360 nan 0.000 0.439 281 H N 0.564 119.669 119.070 0.059 0.000 2.928 281 H HA 0.418 4.974 4.556 -0.000 0.000 0.371 281 H C -0.956 174.397 175.328 0.041 0.000 1.186 281 H CA -0.513 55.567 56.048 0.053 0.000 1.134 281 H CB 2.265 32.058 29.762 0.051 0.000 1.824 281 H HN 0.450 nan 8.280 nan 0.000 0.554 282 T N 3.303 117.971 114.554 0.190 0.000 2.799 282 T HA 0.536 4.886 4.350 -0.000 0.000 0.286 282 T C 0.677 175.436 174.700 0.097 0.000 0.973 282 T CA -0.660 61.504 62.100 0.107 0.000 1.035 282 T CB 0.205 69.124 68.868 0.087 0.000 0.932 282 T HN 0.447 nan 8.240 nan 0.000 0.469 283 I N 0.121 120.754 120.570 0.105 0.000 2.569 283 I HA 0.676 4.846 4.170 -0.000 0.000 0.296 283 I C -1.027 175.158 176.117 0.113 0.000 1.028 283 I CA -1.362 59.997 61.300 0.098 0.000 1.082 283 I CB 1.651 39.713 38.000 0.103 0.000 1.264 283 I HN 0.503 nan 8.210 nan 0.000 0.429 284 I N 5.974 126.595 120.570 0.085 0.000 2.328 284 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 284 I C -0.168 176.004 176.117 0.090 0.000 1.012 284 I CA -1.022 60.333 61.300 0.091 0.000 1.195 284 I CB 1.801 39.836 38.000 0.059 0.000 1.350 284 I HN 0.391 nan 8.210 nan 0.000 0.464 285 V N 7.017 127.007 119.914 0.126 0.000 2.420 285 V HA 0.010 4.130 4.120 -0.000 0.000 0.274 285 V C 0.742 176.882 176.094 0.076 0.000 1.003 285 V CA 0.387 62.751 62.300 0.105 0.000 1.092 285 V CB -0.470 31.440 31.823 0.145 0.000 1.002 285 V HN 0.750 nan 8.190 nan 0.000 0.473 286 E N 4.270 124.500 120.200 0.051 0.000 3.099 286 E HA 0.292 4.641 4.350 -0.000 0.000 0.259 286 E C 0.884 177.503 176.600 0.032 0.000 1.274 286 E CA -0.768 55.654 56.400 0.037 0.000 1.111 286 E CB 0.568 30.283 29.700 0.025 0.000 1.327 286 E HN 0.589 nan 8.360 nan 0.000 0.652 287 K N 0.169 120.583 120.400 0.023 0.000 2.242 287 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 287 K C 0.657 177.264 176.600 0.013 0.000 1.050 287 K CA 1.340 57.638 56.287 0.018 0.000 0.981 287 K CB 0.264 32.774 32.500 0.015 0.000 0.795 287 K HN 0.296 nan 8.250 nan 0.000 0.477 288 D N 0.492 120.899 120.400 0.011 0.000 2.473 288 D HA 0.083 4.723 4.640 -0.000 0.000 0.230 288 D C 0.112 176.416 176.300 0.006 0.000 1.097 288 D CA 0.356 54.360 54.000 0.007 0.000 0.861 288 D CB 1.083 41.886 40.800 0.005 0.000 1.114 288 D HN 0.320 nan 8.370 nan 0.000 0.500 289 S N -0.329 115.376 115.700 0.009 0.000 2.720 289 S HA 0.661 5.130 4.470 -0.000 0.000 0.287 289 S C -0.368 174.241 174.600 0.014 0.000 1.168 289 S CA -0.786 57.419 58.200 0.008 0.000 0.832 289 S CB 2.140 65.344 63.200 0.005 0.000 1.166 289 S HN -0.079 nan 8.310 nan 0.000 0.493 290 V N -1.529 118.395 119.914 0.016 0.000 3.166 290 V HA 0.802 4.922 4.120 -0.000 0.000 0.317 290 V C -0.495 175.609 176.094 0.016 0.000 1.136 290 V CA -1.054 61.261 62.300 0.025 0.000 1.035 290 V CB 1.494 33.337 31.823 0.033 0.000 1.110 290 V HN 1.115 nan 8.190 nan 0.000 0.450 291 I N 2.406 122.987 120.570 0.019 0.000 2.439 291 I HA 0.551 4.721 4.170 -0.000 0.000 0.285 291 I C -0.307 175.808 176.117 -0.003 0.000 1.021 291 I CA -1.081 60.221 61.300 0.003 0.000 1.091 291 I CB 1.799 39.800 38.000 0.002 0.000 1.242 291 I HN 0.779 nan 8.210 nan 0.000 0.439 292 V N 4.111 124.005 119.914 -0.034 0.000 2.341 292 V HA 0.122 4.242 4.120 -0.000 0.000 0.248 292 V C 1.459 177.503 176.094 -0.083 0.000 1.107 292 V CA 0.454 62.711 62.300 -0.073 0.000 1.069 292 V CB -0.544 31.168 31.823 -0.185 0.000 1.177 292 V HN 0.937 nan 8.190 nan 0.000 0.492 293 T N 1.039 115.575 114.554 -0.029 0.000 2.869 293 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 293 T C 1.156 175.839 174.700 -0.029 0.000 1.082 293 T CA 1.854 63.944 62.100 -0.017 0.000 1.123 293 T CB -0.665 68.213 68.868 0.016 0.000 0.856 293 T HN 1.100 nan 8.240 nan 0.000 0.499 294 T N -2.410 112.109 114.554 -0.058 0.000 3.293 294 T HA 0.612 4.962 4.350 -0.000 0.000 0.276 294 T C -0.292 174.311 174.700 -0.161 0.000 1.003 294 T CA -0.702 61.378 62.100 -0.033 0.000 0.916 294 T CB 0.129 69.064 68.868 0.110 0.000 1.134 294 T HN 0.490 nan 8.240 nan 0.000 0.530 295 E N 0.000 120.036 120.200 -0.273 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.237 56.400 -0.271 0.000 0.976 295 E CB 0.000 29.317 29.700 -0.639 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440