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 2mat_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGQGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 I N 2.969 123.560 120.570 0.034 0.000 2.301 3 I HA 0.243 4.427 4.170 0.022 0.000 0.292 3 I C 1.142 177.293 176.117 0.057 0.000 1.046 3 I CA -0.195 61.132 61.300 0.045 0.000 1.282 3 I CB 1.558 39.577 38.000 0.031 0.000 1.409 3 I HN 0.712 nan 8.210 nan 0.000 0.484 4 S N 8.144 123.888 115.700 0.074 0.000 2.528 4 S HA 0.372 4.855 4.470 0.022 0.000 0.277 4 S C -0.306 174.349 174.600 0.092 0.000 1.297 4 S CA -0.658 57.591 58.200 0.082 0.000 1.052 4 S CB 0.558 63.815 63.200 0.094 0.000 0.917 4 S HN 0.375 nan 8.310 nan 0.000 0.492 5 I N 3.236 123.854 120.570 0.081 0.000 2.336 5 I HA 0.409 4.593 4.170 0.022 0.000 0.292 5 I C 0.225 176.392 176.117 0.083 0.000 0.991 5 I CA -0.731 60.615 61.300 0.078 0.000 1.227 5 I CB 1.237 39.273 38.000 0.060 0.000 1.366 5 I HN 0.667 nan 8.210 nan 0.000 0.466 6 K N 3.102 123.554 120.400 0.086 0.000 2.185 6 K HA 0.331 4.664 4.320 0.022 0.000 0.271 6 K C 0.386 177.016 176.600 0.049 0.000 1.013 6 K CA -0.161 56.178 56.287 0.086 0.000 0.943 6 K CB 0.741 33.291 32.500 0.082 0.000 0.998 6 K HN 0.610 nan 8.250 nan 0.000 0.468 7 T N 1.736 116.316 114.554 0.043 0.000 2.824 7 T HA 0.236 4.600 4.350 0.022 0.000 0.277 7 T C -1.698 172.994 174.700 -0.013 0.000 0.975 7 T CA -2.320 59.792 62.100 0.019 0.000 0.966 7 T CB 0.486 69.370 68.868 0.028 0.000 1.054 7 T HN 0.271 nan 8.240 nan 0.000 0.533 8 P HA -0.004 nan 4.420 nan 0.000 0.218 8 P C 0.886 178.148 177.300 -0.065 0.000 1.149 8 P CA 1.076 64.154 63.100 -0.037 0.000 0.817 8 P CB 0.125 31.810 31.700 -0.025 0.000 0.785 9 E N -0.526 119.639 120.200 -0.058 0.000 2.107 9 E HA -0.146 4.218 4.350 0.022 0.000 0.191 9 E C 1.718 178.211 176.600 -0.178 0.000 0.982 9 E CA 1.040 57.391 56.400 -0.082 0.000 0.809 9 E CB -0.841 28.837 29.700 -0.036 0.000 0.756 9 E HN 0.228 nan 8.360 nan 0.000 0.459 10 D N 0.327 120.623 120.400 -0.174 0.000 2.097 10 D HA -0.123 4.530 4.640 0.022 0.000 0.195 10 D C 1.893 177.912 176.300 -0.468 0.000 0.989 10 D CA 0.857 54.628 54.000 -0.381 0.000 0.827 10 D CB -0.205 40.556 40.800 -0.066 0.000 0.966 10 D HN 0.143 nan 8.370 nan 0.000 0.456 11 I N 0.974 121.412 120.570 -0.220 0.000 2.286 11 I HA -0.208 3.976 4.170 0.022 0.000 0.248 11 I C 2.304 178.309 176.117 -0.188 0.000 1.115 11 I CA 0.961 62.160 61.300 -0.167 0.000 1.392 11 I CB -0.050 37.896 38.000 -0.089 0.000 1.065 11 I HN -0.126 nan 8.210 nan 0.000 0.418 12 E N 1.116 121.203 120.200 -0.188 0.000 2.077 12 E HA -0.202 4.162 4.350 0.022 0.000 0.193 12 E C 2.120 178.607 176.600 -0.188 0.000 0.989 12 E CA 1.335 57.642 56.400 -0.154 0.000 0.800 12 E CB -0.056 29.574 29.700 -0.116 0.000 0.746 12 E HN 0.426 nan 8.360 nan 0.000 0.452 13 K N -0.356 119.849 120.400 -0.326 0.000 2.155 13 K HA 0.006 4.340 4.320 0.022 0.000 0.203 13 K C 2.189 178.635 176.600 -0.257 0.000 1.052 13 K CA 1.002 57.086 56.287 -0.339 0.000 0.948 13 K CB -0.071 32.076 32.500 -0.587 0.000 0.728 13 K HN 0.182 nan 8.250 nan 0.000 0.448 14 M N -0.061 119.356 119.600 -0.306 0.000 2.254 14 M HA -0.096 4.398 4.480 0.022 0.000 0.265 14 M C 2.079 178.351 176.300 -0.048 0.000 1.066 14 M CA 1.331 56.574 55.300 -0.095 0.000 1.123 14 M CB -0.401 32.165 32.600 -0.056 0.000 1.388 14 M HN 0.080 nan 8.290 nan 0.000 0.425 15 R N 0.197 120.651 120.500 -0.077 0.000 2.096 15 R HA -0.081 4.273 4.340 0.022 0.000 0.235 15 R C 2.204 178.487 176.300 -0.028 0.000 1.127 15 R CA 1.029 57.099 56.100 -0.050 0.000 0.968 15 R CB -0.148 30.115 30.300 -0.060 0.000 0.861 15 R HN 0.186 nan 8.270 nan 0.000 0.440 16 V N 0.306 120.200 119.914 -0.034 0.000 2.323 16 V HA -0.187 3.946 4.120 0.022 0.000 0.244 16 V C 2.312 178.412 176.094 0.010 0.000 1.041 16 V CA 1.921 64.215 62.300 -0.011 0.000 1.025 16 V CB -0.555 31.259 31.823 -0.016 0.000 0.656 16 V HN 0.430 nan 8.190 nan 0.000 0.451 17 A N 0.444 123.275 122.820 0.019 0.000 1.972 17 A HA -0.090 4.243 4.320 0.022 0.000 0.219 17 A C 2.365 179.970 177.584 0.036 0.000 1.169 17 A CA 1.917 53.974 52.037 0.033 0.000 0.635 17 A CB -1.104 17.935 19.000 0.065 0.000 0.810 17 A HN 0.540 nan 8.150 nan 0.000 0.446 18 G N -0.717 108.104 108.800 0.035 0.000 2.402 18 G HA2 -0.202 3.772 3.960 0.022 0.000 0.216 18 G HA3 -0.202 3.772 3.960 0.022 0.000 0.216 18 G C 1.703 176.632 174.900 0.048 0.000 1.162 18 G CA 1.107 46.233 45.100 0.043 0.000 0.777 18 G HN 0.480 nan 8.290 nan 0.000 0.539 19 R N 0.351 120.872 120.500 0.035 0.000 2.115 19 R HA 0.208 4.561 4.340 0.022 0.000 0.226 19 R C 2.521 178.858 176.300 0.062 0.000 1.100 19 R CA 0.731 56.857 56.100 0.043 0.000 0.980 19 R CB -0.764 29.553 30.300 0.028 0.000 0.875 19 R HN 0.390 nan 8.270 nan 0.000 0.445 20 L N -0.353 120.903 121.223 0.056 0.000 2.017 20 L HA -0.131 4.222 4.340 0.022 0.000 0.208 20 L C 2.380 179.301 176.870 0.085 0.000 1.073 20 L CA 1.593 56.475 54.840 0.070 0.000 0.745 20 L CB -0.755 41.329 42.059 0.041 0.000 0.894 20 L HN 0.303 nan 8.230 nan 0.000 0.432 21 A N -0.022 122.837 122.820 0.065 0.000 1.902 21 A HA -0.184 4.150 4.320 0.022 0.000 0.217 21 A C 2.516 180.151 177.584 0.085 0.000 1.181 21 A CA 1.783 53.860 52.037 0.067 0.000 0.623 21 A CB -0.701 18.330 19.000 0.051 0.000 0.818 21 A HN 0.428 nan 8.150 nan 0.000 0.443 22 A N -0.490 122.386 122.820 0.093 0.000 1.933 22 A HA -0.200 4.133 4.320 0.022 0.000 0.218 22 A C 2.017 179.658 177.584 0.095 0.000 1.175 22 A CA 1.817 53.916 52.037 0.104 0.000 0.628 22 A CB -0.551 18.515 19.000 0.110 0.000 0.814 22 A HN 0.674 nan 8.150 nan 0.000 0.444 23 E N -0.172 120.087 120.200 0.098 0.000 2.153 23 E HA -0.132 4.232 4.350 0.022 0.000 0.194 23 E C 1.798 178.430 176.600 0.054 0.000 0.988 23 E CA 1.277 57.736 56.400 0.100 0.000 0.811 23 E CB -0.120 29.673 29.700 0.155 0.000 0.746 23 E HN 0.358 nan 8.360 nan 0.000 0.466 24 V N 1.259 121.218 119.914 0.075 0.000 2.407 24 V HA -0.268 3.865 4.120 0.022 0.000 0.248 24 V C 2.344 178.436 176.094 -0.003 0.000 1.055 24 V CA 1.401 63.702 62.300 0.001 0.000 1.049 24 V CB -0.387 31.482 31.823 0.076 0.000 0.662 24 V HN 0.362 nan 8.190 nan 0.000 0.455 25 L N -0.558 120.711 121.223 0.076 0.000 2.156 25 L HA -0.132 4.222 4.340 0.022 0.000 0.208 25 L C 2.530 179.507 176.870 0.177 0.000 1.095 25 L CA 1.433 56.373 54.840 0.167 0.000 0.770 25 L CB -0.543 41.605 42.059 0.149 0.000 0.914 25 L HN 0.391 nan 8.230 nan 0.000 0.439 26 E N -0.283 119.974 120.200 0.095 0.000 2.072 26 E HA -0.224 4.139 4.350 0.022 0.000 0.190 26 E C 2.218 178.844 176.600 0.043 0.000 0.982 26 E CA 0.923 57.373 56.400 0.083 0.000 0.803 26 E CB -0.103 29.631 29.700 0.057 0.000 0.755 26 E HN 0.320 nan 8.360 nan 0.000 0.453 27 M N 0.983 120.556 119.600 -0.045 0.000 2.117 27 M HA -0.151 4.342 4.480 0.022 0.000 0.262 27 M C 2.208 178.500 176.300 -0.013 0.000 1.065 27 M CA 1.360 56.580 55.300 -0.133 0.000 1.114 27 M CB -0.250 32.053 32.600 -0.495 0.000 1.361 27 M HN 0.143 nan 8.290 nan 0.000 0.408 28 I N 1.010 121.579 120.570 -0.002 0.000 2.676 28 I HA -0.191 3.992 4.170 0.022 0.000 0.259 28 I C 2.134 178.272 176.117 0.035 0.000 1.194 28 I CA 1.102 62.433 61.300 0.052 0.000 1.473 28 I CB -0.496 37.447 38.000 -0.095 0.000 1.096 28 I HN 0.447 nan 8.210 nan 0.000 0.443 29 E N 1.179 121.399 120.200 0.034 0.000 2.095 29 E HA -0.270 4.093 4.350 0.022 0.000 0.212 29 E C -0.670 175.898 176.600 -0.053 0.000 1.044 29 E CA 2.309 58.734 56.400 0.042 0.000 0.857 29 E CB -0.976 28.863 29.700 0.232 0.000 0.764 29 E HN 0.346 nan 8.360 nan 0.000 0.462 30 P HA -0.151 nan 4.420 nan 0.000 0.221 30 P C 0.285 177.403 177.300 -0.304 0.000 1.145 30 P CA 1.337 64.290 63.100 -0.244 0.000 0.795 30 P CB -0.205 31.256 31.700 -0.398 0.000 0.775 31 Y N -1.480 118.747 120.300 -0.122 0.000 2.511 31 Y HA 0.074 4.637 4.550 0.022 0.000 0.279 31 Y C 1.080 176.891 175.900 -0.148 0.000 1.157 31 Y CA -0.133 57.893 58.100 -0.123 0.000 1.300 31 Y CB -0.271 38.109 38.460 -0.133 0.000 1.052 31 Y HN -0.319 nan 8.280 nan 0.000 0.529 32 V N 4.435 124.311 119.914 -0.063 0.000 2.313 32 V HA 0.136 4.269 4.120 0.022 0.000 0.252 32 V C -0.027 176.031 176.094 -0.061 0.000 1.112 32 V CA -0.305 61.916 62.300 -0.132 0.000 0.984 32 V CB -0.909 30.717 31.823 -0.329 0.000 1.157 32 V HN 0.204 nan 8.190 nan 0.000 0.493 33 K N 4.347 124.728 120.400 -0.033 0.000 2.533 33 K HA 0.679 5.013 4.320 0.022 0.000 0.272 33 K C -3.334 173.260 176.600 -0.011 0.000 0.985 33 K CA -2.314 53.963 56.287 -0.017 0.000 0.876 33 K CB 1.786 34.275 32.500 -0.018 0.000 1.452 33 K HN 0.076 nan 8.250 nan 0.000 0.439 34 P HA 0.018 nan 4.420 nan 0.000 0.265 34 P C 0.646 177.943 177.300 -0.004 0.000 1.193 34 P CA 1.241 64.338 63.100 -0.004 0.000 0.765 34 P CB 0.379 32.078 31.700 -0.002 0.000 0.823 35 G N 0.941 109.738 108.800 -0.005 0.000 2.217 35 G HA2 -0.207 3.767 3.960 0.022 0.000 0.246 35 G HA3 -0.207 3.767 3.960 0.022 0.000 0.246 35 G C 0.104 175.001 174.900 -0.005 0.000 0.990 35 G CA 0.145 45.243 45.100 -0.004 0.000 0.627 35 G HN 0.696 nan 8.290 nan 0.000 0.522 36 V N 0.392 120.302 119.914 -0.008 0.000 2.785 36 V HA 0.839 4.973 4.120 0.022 0.000 0.300 36 V C 0.718 176.800 176.094 -0.020 0.000 1.062 36 V CA -0.008 62.286 62.300 -0.010 0.000 1.029 36 V CB 1.481 33.298 31.823 -0.008 0.000 1.024 36 V HN 1.372 nan 8.190 nan 0.000 0.477 37 S N 1.463 117.149 115.700 -0.024 0.000 2.646 37 S HA 0.336 4.819 4.470 0.022 0.000 0.276 37 S C 1.164 175.741 174.600 -0.038 0.000 1.222 37 S CA 0.124 58.307 58.200 -0.027 0.000 1.014 37 S CB 1.237 64.421 63.200 -0.025 0.000 0.991 37 S HN 1.282 nan 8.310 nan 0.000 0.533 38 T N -1.518 113.016 114.554 -0.033 0.000 2.995 38 T HA 0.085 4.449 4.350 0.022 0.000 0.269 38 T C 1.885 176.559 174.700 -0.042 0.000 1.091 38 T CA 0.908 62.986 62.100 -0.037 0.000 1.128 38 T CB -1.103 67.752 68.868 -0.021 0.000 0.891 38 T HN 0.816 nan 8.240 nan 0.000 0.492 39 G N 1.557 110.333 108.800 -0.040 0.000 2.408 39 G HA2 -0.109 3.864 3.960 0.022 0.000 0.217 39 G HA3 -0.109 3.864 3.960 0.022 0.000 0.217 39 G C 1.476 176.342 174.900 -0.057 0.000 1.150 39 G CA 0.586 45.659 45.100 -0.045 0.000 0.776 39 G HN 0.633 nan 8.290 nan 0.000 0.542 40 E N 0.207 120.370 120.200 -0.061 0.000 2.072 40 E HA -0.008 4.355 4.350 0.022 0.000 0.191 40 E C 2.522 179.048 176.600 -0.122 0.000 0.985 40 E CA 0.414 56.765 56.400 -0.081 0.000 0.801 40 E CB -0.208 29.451 29.700 -0.069 0.000 0.750 40 E HN 0.358 nan 8.360 nan 0.000 0.452 41 L N 1.035 122.187 121.223 -0.118 0.000 2.042 41 L HA -0.232 4.122 4.340 0.022 0.000 0.210 41 L C 2.373 179.166 176.870 -0.128 0.000 1.076 41 L CA 1.540 56.289 54.840 -0.152 0.000 0.749 41 L CB -0.402 41.581 42.059 -0.128 0.000 0.893 41 L HN 0.164 nan 8.230 nan 0.000 0.432 42 D N -0.074 120.277 120.400 -0.082 0.000 2.117 42 D HA -0.187 4.466 4.640 0.022 0.000 0.197 42 D C 2.320 178.583 176.300 -0.063 0.000 0.987 42 D CA 1.261 55.229 54.000 -0.054 0.000 0.829 42 D CB 0.144 40.925 40.800 -0.032 0.000 0.961 42 D HN 0.098 nan 8.370 nan 0.000 0.460 43 R N -0.222 120.232 120.500 -0.077 0.000 2.081 43 R HA -0.033 4.320 4.340 0.022 0.000 0.235 43 R C 2.533 178.777 176.300 -0.093 0.000 1.131 43 R CA 1.129 57.184 56.100 -0.074 0.000 0.960 43 R CB -0.320 29.936 30.300 -0.074 0.000 0.856 43 R HN 0.347 nan 8.270 nan 0.000 0.436 44 I N 0.121 120.598 120.570 -0.155 0.000 2.226 44 I HA -0.353 3.830 4.170 0.022 0.000 0.245 44 I C 2.442 178.488 176.117 -0.117 0.000 1.100 44 I CA 1.042 62.217 61.300 -0.209 0.000 1.374 44 I CB -0.353 37.373 38.000 -0.456 0.000 1.057 44 I HN 0.253 nan 8.210 nan 0.000 0.413 45 C N 0.324 119.561 119.300 -0.105 0.000 2.413 45 C HA -0.198 4.276 4.460 0.022 0.000 0.277 45 C C 2.760 177.769 174.990 0.032 0.000 1.228 45 C CA 1.295 60.295 59.018 -0.030 0.000 1.731 45 C CB -1.475 26.246 27.740 -0.032 0.000 2.042 45 C HN 0.575 nan 8.230 nan 0.000 0.468 46 N N 0.752 119.451 118.700 -0.002 0.000 2.104 46 N HA -0.176 4.577 4.740 0.022 0.000 0.190 46 N C 1.098 176.605 175.510 -0.006 0.000 1.024 46 N CA 1.791 54.840 53.050 -0.003 0.000 0.853 46 N CB -0.307 38.171 38.487 -0.016 0.000 1.008 46 N HN 0.487 nan 8.380 nan 0.000 0.424 47 D N -0.311 120.085 120.400 -0.006 0.000 2.117 47 D HA -0.158 4.495 4.640 0.022 0.000 0.197 47 D C 1.645 177.938 176.300 -0.012 0.000 0.987 47 D CA 0.797 54.788 54.000 -0.015 0.000 0.829 47 D CB -0.582 40.209 40.800 -0.015 0.000 0.961 47 D HN 0.383 nan 8.370 nan 0.000 0.460 48 Y N 1.264 121.511 120.300 -0.088 0.000 2.114 48 Y HA -0.150 4.414 4.550 0.022 0.000 0.284 48 Y C 2.275 178.117 175.900 -0.096 0.000 1.143 48 Y CA 1.244 59.294 58.100 -0.083 0.000 1.135 48 Y CB -0.399 38.024 38.460 -0.063 0.000 0.980 48 Y HN -0.105 nan 8.280 nan 0.000 0.499 49 I N -1.184 119.395 120.570 0.015 0.000 2.118 49 I HA -0.365 3.818 4.170 0.022 0.000 0.241 49 I C 2.196 178.218 176.117 -0.158 0.000 1.070 49 I CA 1.636 62.899 61.300 -0.062 0.000 1.327 49 I CB -0.586 37.414 38.000 0.001 0.000 1.034 49 I HN 0.108 nan 8.210 nan 0.000 0.405 50 V N 0.879 120.713 119.914 -0.132 0.000 2.346 50 V HA -0.174 3.960 4.120 0.022 0.000 0.244 50 V C 2.002 177.953 176.094 -0.238 0.000 1.037 50 V CA 1.778 63.995 62.300 -0.137 0.000 1.029 50 V CB -0.635 31.141 31.823 -0.077 0.000 0.663 50 V HN 0.433 nan 8.190 nan 0.000 0.454 51 N N -0.454 118.091 118.700 -0.259 0.000 2.290 51 N HA -0.050 4.703 4.740 0.022 0.000 0.179 51 N C 1.737 176.907 175.510 -0.566 0.000 1.016 51 N CA 0.869 53.731 53.050 -0.313 0.000 0.871 51 N CB 0.063 38.453 38.487 -0.160 0.000 0.987 51 N HN 0.484 nan 8.380 nan 0.000 0.431 52 E N 1.135 120.971 120.200 -0.607 0.000 2.110 52 E HA 0.060 4.423 4.350 0.022 0.000 0.193 52 E C 1.796 177.962 176.600 -0.723 0.000 0.950 52 E CA 0.434 56.435 56.400 -0.664 0.000 0.840 52 E CB -0.203 29.012 29.700 -0.808 0.000 0.809 52 E HN 0.375 nan 8.360 nan 0.000 0.465 53 Q N 0.127 119.542 119.800 -0.641 0.000 2.297 53 Q HA -0.062 4.291 4.340 0.022 0.000 0.204 53 Q C -0.297 175.603 176.000 -0.167 0.000 0.962 53 Q CA 0.493 56.096 55.803 -0.332 0.000 0.879 53 Q CB -0.007 28.596 28.738 -0.225 0.000 0.947 53 Q HN 0.381 nan 8.270 nan 0.000 0.462 54 H N -2.049 116.947 119.070 -0.124 0.000 2.839 54 H HA -0.159 4.410 4.556 0.022 0.000 0.298 54 H C -0.116 175.173 175.328 -0.066 0.000 1.224 54 H CA 0.673 56.672 56.048 -0.081 0.000 1.144 54 H CB -1.793 27.930 29.762 -0.066 0.000 1.372 54 H HN 0.401 nan 8.280 nan 0.000 0.408 55 A N -0.421 122.383 122.820 -0.027 0.000 2.793 55 A HA 0.873 5.206 4.320 0.022 0.000 0.236 55 A C -0.132 177.425 177.584 -0.046 0.000 1.242 55 A CA -0.012 52.007 52.037 -0.029 0.000 0.885 55 A CB 2.127 21.103 19.000 -0.040 0.000 1.436 55 A HN 0.116 nan 8.150 nan 0.000 0.483 56 V N -0.445 119.431 119.914 -0.063 0.000 3.012 56 V HA 0.532 4.665 4.120 0.022 0.000 0.307 56 V C -0.061 175.982 176.094 -0.085 0.000 1.166 56 V CA -0.281 61.980 62.300 -0.064 0.000 0.974 56 V CB 2.205 33.992 31.823 -0.060 0.000 1.040 56 V HN 1.094 nan 8.190 nan 0.000 0.428 57 S N 3.242 118.906 115.700 -0.061 0.000 2.528 57 S HA 0.477 4.961 4.470 0.022 0.000 0.277 57 S C 1.128 175.674 174.600 -0.090 0.000 1.297 57 S CA 0.254 58.413 58.200 -0.068 0.000 1.052 57 S CB 1.473 64.660 63.200 -0.021 0.000 0.917 57 S HN 1.193 nan 8.310 nan 0.000 0.492 58 A N 3.890 126.599 122.820 -0.185 0.000 2.119 58 A HA 0.070 4.403 4.320 0.022 0.000 0.216 58 A C 2.028 179.572 177.584 -0.067 0.000 1.152 58 A CA 0.760 52.666 52.037 -0.220 0.000 0.708 58 A CB -0.929 17.724 19.000 -0.577 0.000 0.805 58 A HN 0.947 nan 8.150 nan 0.000 0.460 59 C N -1.074 118.210 119.300 -0.027 0.000 2.475 59 C HA 0.156 4.629 4.460 0.022 0.000 0.279 59 C C 1.077 176.209 174.990 0.238 0.000 1.322 59 C CA -0.558 58.517 59.018 0.095 0.000 1.734 59 C CB -1.392 26.331 27.740 -0.028 0.000 2.005 59 C HN 0.532 nan 8.230 nan 0.000 0.495 60 L N 2.233 123.560 121.223 0.174 0.000 2.654 60 L HA 0.345 4.699 4.340 0.022 0.000 0.271 60 L C 1.296 178.263 176.870 0.162 0.000 1.169 60 L CA 1.355 56.287 54.840 0.154 0.000 0.947 60 L CB -0.892 41.213 42.059 0.075 0.000 1.232 60 L HN 0.622 nan 8.230 nan 0.000 0.486 61 G N 3.679 112.579 108.800 0.167 0.000 2.179 61 G HA2 -0.360 3.613 3.960 0.022 0.000 0.260 61 G HA3 -0.360 3.613 3.960 0.022 0.000 0.260 61 G C 0.207 175.241 174.900 0.223 0.000 0.977 61 G CA 0.323 45.515 45.100 0.153 0.000 0.641 61 G HN 0.716 nan 8.290 nan 0.000 0.533 62 Y N 2.616 123.018 120.300 0.171 0.000 2.587 62 Y HA 0.375 4.938 4.550 0.022 0.000 0.344 62 Y C 1.557 177.634 175.900 0.295 0.000 1.061 62 Y CA 0.750 58.966 58.100 0.194 0.000 1.370 62 Y CB -0.207 38.433 38.460 0.299 0.000 1.163 62 Y HN 0.461 nan 8.280 nan 0.000 0.527 63 H N 3.381 122.441 119.070 -0.017 0.000 3.047 63 H HA -0.222 4.347 4.556 0.023 0.000 0.263 63 H C 1.375 176.897 175.328 0.323 0.000 1.168 63 H CA 1.212 57.315 56.048 0.092 0.000 1.152 63 H CB -1.383 28.438 29.762 0.098 0.000 1.278 63 H HN 1.142 nan 8.280 nan 0.000 0.339 64 G N -0.548 108.437 108.800 0.308 0.000 2.157 64 G HA2 -0.343 3.630 3.960 0.022 0.000 0.239 64 G HA3 -0.343 3.630 3.960 0.022 0.000 0.239 64 G C -0.004 175.048 174.900 0.253 0.000 0.982 64 G CA 0.193 45.466 45.100 0.288 0.000 0.650 64 G HN 0.591 nan 8.290 nan 0.000 0.527 65 Y N 2.567 122.879 120.300 0.019 0.000 2.632 65 Y HA 0.368 4.932 4.550 0.024 0.000 0.329 65 Y C -0.544 175.225 175.900 -0.218 0.000 1.174 65 Y CA -0.509 57.318 58.100 -0.455 0.000 1.469 65 Y CB 1.130 39.231 38.460 -0.598 0.000 1.242 65 Y HN 0.069 nan 8.280 nan 0.000 0.540 66 P HA 0.003 nan 4.420 nan 0.000 0.240 66 P C -0.462 176.608 177.300 -0.383 0.000 1.190 66 P CA 0.977 63.815 63.100 -0.436 0.000 0.781 66 P CB 0.593 32.059 31.700 -0.390 0.000 0.931 67 K N -1.154 118.917 120.400 -0.548 0.000 2.279 67 K HA 0.426 4.759 4.320 0.022 0.000 0.238 67 K C 1.156 177.839 176.600 0.139 0.000 1.084 67 K CA -0.718 55.477 56.287 -0.153 0.000 0.885 67 K CB 0.611 33.014 32.500 -0.162 0.000 1.319 67 K HN -0.326 nan 8.250 nan 0.000 0.494 68 S N -0.290 115.470 115.700 0.099 0.000 2.458 68 S HA 0.027 4.510 4.470 0.022 0.000 0.223 68 S C 0.905 175.563 174.600 0.096 0.000 1.019 68 S CA 0.099 58.353 58.200 0.091 0.000 0.937 68 S CB 0.095 63.313 63.200 0.031 0.000 0.788 68 S HN 0.469 nan 8.310 nan 0.000 0.511 69 V N -2.263 117.724 119.914 0.121 0.000 3.167 69 V HA 0.676 4.810 4.120 0.022 0.000 0.310 69 V C -1.113 175.052 176.094 0.118 0.000 1.207 69 V CA -1.365 60.980 62.300 0.075 0.000 1.059 69 V CB 1.369 33.217 31.823 0.041 0.000 1.079 69 V HN 0.063 nan 8.190 nan 0.000 0.446 70 C N 1.935 121.267 119.300 0.053 0.000 2.322 70 C HA 0.748 5.221 4.460 0.022 0.000 0.324 70 C C -0.045 174.989 174.990 0.073 0.000 1.284 70 C CA -0.329 58.736 59.018 0.078 0.000 1.606 70 C CB -0.332 27.430 27.740 0.036 0.000 2.251 70 C HN 0.726 nan 8.230 nan 0.000 0.502 71 I N 3.285 123.903 120.570 0.080 0.000 2.411 71 I HA 0.292 4.476 4.170 0.022 0.000 0.284 71 I C -0.241 175.899 176.117 0.038 0.000 1.012 71 I CA 0.306 61.632 61.300 0.044 0.000 1.119 71 I CB 1.343 39.356 38.000 0.023 0.000 1.261 71 I HN 0.586 nan 8.210 nan 0.000 0.448 72 S N 7.179 122.890 115.700 0.019 0.000 2.498 72 S HA 0.618 5.102 4.470 0.022 0.000 0.317 72 S C -0.303 174.292 174.600 -0.008 0.000 1.090 72 S CA -0.518 57.684 58.200 0.003 0.000 1.089 72 S CB 1.357 64.543 63.200 -0.024 0.000 0.997 72 S HN 0.350 nan 8.310 nan 0.000 0.470 73 I N 3.512 124.079 120.570 -0.005 0.000 2.392 73 I HA 0.324 4.508 4.170 0.022 0.000 0.295 73 I C 0.725 176.832 176.117 -0.018 0.000 0.985 73 I CA -0.501 60.794 61.300 -0.009 0.000 1.221 73 I CB 0.832 38.830 38.000 -0.003 0.000 1.366 73 I HN 0.585 nan 8.210 nan 0.000 0.467 74 N N 3.930 122.615 118.700 -0.024 0.000 1.414 74 N HA -0.315 4.438 4.740 0.022 0.000 0.142 74 N C 1.400 176.886 175.510 -0.040 0.000 0.587 74 N CA 2.032 55.064 53.050 -0.031 0.000 1.068 74 N CB -0.740 37.735 38.487 -0.020 0.000 1.317 74 N HN 0.832 nan 8.380 nan 0.000 0.463 75 E N 2.674 122.855 120.200 -0.031 0.000 2.409 75 E HA -0.027 4.336 4.350 0.022 0.000 0.198 75 E C 0.326 176.905 176.600 -0.035 0.000 1.024 75 E CA 0.548 56.929 56.400 -0.033 0.000 0.861 75 E CB -0.407 29.280 29.700 -0.022 0.000 0.788 75 E HN 0.390 nan 8.360 nan 0.000 0.521 76 V N 2.388 122.283 119.914 -0.031 0.000 2.521 76 V HA -0.045 4.088 4.120 0.022 0.000 0.286 76 V C 1.719 177.774 176.094 -0.065 0.000 1.034 76 V CA -0.151 62.129 62.300 -0.034 0.000 1.045 76 V CB 1.353 33.167 31.823 -0.014 0.000 0.974 76 V HN 0.006 nan 8.190 nan 0.000 0.480 77 V N 4.116 123.973 119.914 -0.095 0.000 2.302 77 V HA -0.053 4.080 4.120 0.022 0.000 0.243 77 V C 0.836 176.810 176.094 -0.201 0.000 1.036 77 V CA 1.682 63.898 62.300 -0.141 0.000 1.020 77 V CB 0.029 31.760 31.823 -0.153 0.000 0.657 77 V HN 1.093 nan 8.190 nan 0.000 0.453 78 C N -3.065 116.067 119.300 -0.280 0.000 3.306 78 C HA 0.595 5.069 4.460 0.022 0.000 0.335 78 C C 0.340 175.183 174.990 -0.244 0.000 1.382 78 C CA -0.444 58.361 59.018 -0.356 0.000 1.254 78 C CB 0.868 28.189 27.740 -0.699 0.000 1.555 78 C HN 0.743 nan 8.230 nan 0.000 0.463 79 H N -0.945 118.102 119.070 -0.039 0.000 3.080 79 H HA -0.129 4.441 4.556 0.023 0.000 0.254 79 H C 0.973 176.382 175.328 0.135 0.000 1.179 79 H CA 0.547 56.628 56.048 0.056 0.000 1.144 79 H CB -1.425 28.437 29.762 0.168 0.000 1.261 79 H HN 1.282 nan 8.280 nan 0.000 0.333 80 G N 0.945 109.853 108.800 0.181 0.000 2.305 80 G HA2 0.325 4.298 3.960 0.022 0.000 0.243 80 G HA3 0.325 4.298 3.960 0.022 0.000 0.243 80 G C 0.249 175.255 174.900 0.177 0.000 1.288 80 G CA -0.202 44.987 45.100 0.148 0.000 0.901 80 G HN 0.311 nan 8.290 nan 0.000 0.516 81 I N 4.304 124.958 120.570 0.140 0.000 2.371 81 I HA 0.177 4.360 4.170 0.022 0.000 0.290 81 I C -1.754 174.373 176.117 0.017 0.000 1.028 81 I CA -1.749 59.587 61.300 0.059 0.000 1.345 81 I CB 1.630 39.605 38.000 -0.040 0.000 1.407 81 I HN 0.274 nan 8.210 nan 0.000 0.501 82 P HA 0.076 nan 4.420 nan 0.000 0.267 82 P C -1.022 176.257 177.300 -0.034 0.000 1.200 82 P CA 0.127 63.220 63.100 -0.012 0.000 0.772 82 P CB 0.501 32.192 31.700 -0.015 0.000 0.855 83 D N 0.644 121.027 120.400 -0.027 0.000 2.769 83 D HA 0.064 4.717 4.640 0.022 0.000 0.219 83 D C -0.040 176.245 176.300 -0.025 0.000 1.245 83 D CA -0.363 53.620 54.000 -0.029 0.000 0.801 83 D CB 1.047 41.836 40.800 -0.018 0.000 1.598 83 D HN 0.068 nan 8.370 nan 0.000 0.485 84 D N 1.844 122.229 120.400 -0.026 0.000 2.263 84 D HA -0.038 4.615 4.640 0.022 0.000 0.208 84 D C 1.457 177.747 176.300 -0.017 0.000 0.971 84 D CA 1.150 55.136 54.000 -0.024 0.000 0.867 84 D CB 0.199 40.985 40.800 -0.024 0.000 0.929 84 D HN 0.470 nan 8.370 nan 0.000 0.492 85 A N -0.132 122.680 122.820 -0.014 0.000 2.178 85 A HA -0.011 4.322 4.320 0.022 0.000 0.211 85 A C 1.256 178.835 177.584 -0.008 0.000 1.157 85 A CA 0.175 52.206 52.037 -0.009 0.000 0.780 85 A CB 0.183 19.179 19.000 -0.007 0.000 0.828 85 A HN -0.164 nan 8.150 nan 0.000 0.476 86 K N 1.304 121.699 120.400 -0.009 0.000 2.250 86 K HA 0.448 4.782 4.320 0.022 0.000 0.285 86 K C -1.105 175.489 176.600 -0.010 0.000 1.097 86 K CA -0.184 56.099 56.287 -0.007 0.000 0.913 86 K CB -0.465 32.032 32.500 -0.004 0.000 1.179 86 K HN 0.099 nan 8.250 nan 0.000 0.462 87 L N 4.994 126.212 121.223 -0.008 0.000 2.322 87 L HA 0.531 4.884 4.340 0.022 0.000 0.279 87 L C 0.648 177.513 176.870 -0.009 0.000 1.036 87 L CA -1.030 53.804 54.840 -0.010 0.000 0.807 87 L CB 0.858 42.912 42.059 -0.008 0.000 1.226 87 L HN 0.523 nan 8.230 nan 0.000 0.433 88 L N 1.453 122.669 121.223 -0.011 0.000 2.397 88 L HA 0.458 4.812 4.340 0.022 0.000 0.271 88 L C 0.406 177.273 176.870 -0.005 0.000 1.148 88 L CA -0.324 54.511 54.840 -0.010 0.000 0.825 88 L CB 1.008 43.057 42.059 -0.016 0.000 1.117 88 L HN 0.619 nan 8.230 nan 0.000 0.456 89 K N 0.494 120.892 120.400 -0.002 0.000 2.400 89 K HA 0.255 4.588 4.320 0.022 0.000 0.246 89 K C -1.188 175.414 176.600 0.003 0.000 0.995 89 K CA -1.053 55.234 56.287 0.000 0.000 0.840 89 K CB 2.053 34.553 32.500 0.001 0.000 1.293 89 K HN 0.632 nan 8.250 nan 0.000 0.445 90 D N -0.076 120.326 120.400 0.004 0.000 2.488 90 D HA 0.329 4.983 4.640 0.022 0.000 0.238 90 D C 1.298 177.603 176.300 0.008 0.000 1.138 90 D CA 2.553 56.557 54.000 0.007 0.000 0.873 90 D CB 0.398 41.202 40.800 0.006 0.000 1.183 90 D HN 0.776 nan 8.370 nan 0.000 0.458 91 G N 2.792 111.600 108.800 0.012 0.000 2.225 91 G HA2 -0.260 3.713 3.960 0.022 0.000 0.254 91 G HA3 -0.260 3.713 3.960 0.022 0.000 0.254 91 G C 0.188 175.095 174.900 0.010 0.000 0.988 91 G CA 0.091 45.198 45.100 0.012 0.000 0.625 91 G HN 0.598 nan 8.290 nan 0.000 0.527 92 D N 0.941 121.347 120.400 0.010 0.000 2.382 92 D HA 0.477 5.130 4.640 0.022 0.000 0.240 92 D C 1.196 177.504 176.300 0.014 0.000 1.146 92 D CA 0.513 54.518 54.000 0.007 0.000 0.897 92 D CB 0.799 41.602 40.800 0.006 0.000 1.197 92 D HN 0.798 nan 8.370 nan 0.000 0.432 93 I N -1.317 119.256 120.570 0.004 0.000 2.441 93 I HA 0.626 4.810 4.170 0.022 0.000 0.295 93 I C -0.732 175.389 176.117 0.007 0.000 0.994 93 I CA -0.929 60.374 61.300 0.006 0.000 1.144 93 I CB 1.939 39.928 38.000 -0.019 0.000 1.314 93 I HN 0.002 nan 8.210 nan 0.000 0.445 94 V N 5.838 125.776 119.914 0.038 0.000 2.760 94 V HA 0.468 4.602 4.120 0.022 0.000 0.309 94 V C -1.232 174.901 176.094 0.065 0.000 1.077 94 V CA -0.437 61.889 62.300 0.043 0.000 0.910 94 V CB 2.045 33.901 31.823 0.054 0.000 1.008 94 V HN 0.963 nan 8.190 nan 0.000 0.424 95 N N 5.905 124.610 118.700 0.008 0.000 2.430 95 N HA 0.504 5.257 4.740 0.022 0.000 0.292 95 N C -1.264 174.275 175.510 0.049 0.000 1.051 95 N CA -0.377 52.658 53.050 -0.024 0.000 0.917 95 N CB 1.629 40.057 38.487 -0.097 0.000 1.164 95 N HN 0.711 nan 8.380 nan 0.000 0.484 96 I N 2.105 122.738 120.570 0.104 0.000 2.382 96 I HA 0.152 4.335 4.170 0.022 0.000 0.286 96 I C -0.643 175.515 176.117 0.068 0.000 1.002 96 I CA -0.776 60.589 61.300 0.108 0.000 1.135 96 I CB 1.660 39.762 38.000 0.170 0.000 1.288 96 I HN 0.371 nan 8.210 nan 0.000 0.448 97 D N 6.742 127.172 120.400 0.051 0.000 2.349 97 D HA 0.443 5.096 4.640 0.022 0.000 0.232 97 D C -0.981 175.354 176.300 0.057 0.000 1.071 97 D CA -0.192 53.841 54.000 0.055 0.000 0.832 97 D CB 1.765 42.608 40.800 0.071 0.000 1.086 97 D HN 0.077 nan 8.370 nan 0.000 0.504 98 V N 3.120 123.068 119.914 0.056 0.000 2.628 98 V HA 0.608 4.741 4.120 0.022 0.000 0.306 98 V C 0.123 176.226 176.094 0.015 0.000 1.045 98 V CA -0.584 61.737 62.300 0.035 0.000 0.905 98 V CB 2.169 34.017 31.823 0.042 0.000 0.997 98 V HN 0.614 nan 8.190 nan 0.000 0.436 99 T N 3.392 117.913 114.554 -0.055 0.000 2.949 99 T HA 0.558 4.921 4.350 0.022 0.000 0.300 99 T C -0.654 173.927 174.700 -0.199 0.000 0.988 99 T CA -0.324 61.673 62.100 -0.171 0.000 0.993 99 T CB 1.545 70.145 68.868 -0.446 0.000 0.984 99 T HN 0.337 nan 8.240 nan 0.000 0.442 100 V N 4.349 124.174 119.914 -0.150 0.000 2.769 100 V HA 0.622 4.756 4.120 0.022 0.000 0.312 100 V C -0.344 175.612 176.094 -0.229 0.000 1.058 100 V CA -0.959 61.253 62.300 -0.147 0.000 0.952 100 V CB 1.964 33.751 31.823 -0.060 0.000 1.019 100 V HN 0.773 nan 8.190 nan 0.000 0.445 101 I N 3.428 123.844 120.570 -0.257 0.000 2.406 101 I HA 0.607 4.790 4.170 0.022 0.000 0.290 101 I C -0.562 175.467 176.117 -0.146 0.000 0.999 101 I CA -0.708 60.397 61.300 -0.324 0.000 1.124 101 I CB 1.793 39.524 38.000 -0.449 0.000 1.289 101 I HN 0.402 nan 8.210 nan 0.000 0.441 102 K N 4.889 125.243 120.400 -0.075 0.000 2.535 102 K HA 0.319 4.652 4.320 0.022 0.000 0.250 102 K C -0.761 175.877 176.600 0.064 0.000 0.948 102 K CA -0.360 55.925 56.287 -0.005 0.000 0.796 102 K CB 0.918 33.424 32.500 0.011 0.000 1.216 102 K HN 0.506 nan 8.250 nan 0.000 0.432 103 D N 3.675 124.108 120.400 0.055 0.000 2.751 103 D HA -0.195 4.458 4.640 0.022 0.000 0.233 103 D C 0.652 177.045 176.300 0.156 0.000 1.149 103 D CA 2.130 56.194 54.000 0.106 0.000 0.682 103 D CB -1.113 39.765 40.800 0.130 0.000 1.068 103 D HN 1.055 nan 8.370 nan 0.000 0.429 104 G N -1.596 107.215 108.800 0.019 0.000 2.184 104 G HA2 -0.345 3.628 3.960 0.022 0.000 0.264 104 G HA3 -0.345 3.628 3.960 0.022 0.000 0.264 104 G C 0.186 174.918 174.900 -0.280 0.000 0.975 104 G CA 0.423 45.452 45.100 -0.119 0.000 0.642 104 G HN 0.419 nan 8.290 nan 0.000 0.536 105 F N 0.370 120.301 119.950 -0.032 0.000 2.458 105 F HA 0.723 5.263 4.527 0.021 0.000 0.330 105 F C 0.744 176.512 175.800 -0.054 0.000 1.082 105 F CA -1.020 57.002 58.000 0.038 0.000 0.995 105 F CB 1.326 40.351 39.000 0.042 0.000 1.170 105 F HN 0.046 nan 8.300 nan 0.000 0.478 106 H N -0.060 119.068 119.070 0.098 0.000 2.472 106 H HA 0.622 5.192 4.556 0.023 0.000 0.335 106 H C 0.179 175.522 175.328 0.025 0.000 1.136 106 H CA -0.813 55.225 56.048 -0.016 0.000 1.264 106 H CB 1.351 31.048 29.762 -0.109 0.000 1.486 106 H HN 0.733 nan 8.280 nan 0.000 0.517 107 G N 1.176 110.023 108.800 0.078 0.000 2.683 107 G HA2 0.388 4.361 3.960 0.022 0.000 0.299 107 G HA3 0.388 4.361 3.960 0.022 0.000 0.299 107 G C -1.368 173.560 174.900 0.046 0.000 1.432 107 G CA -0.478 44.662 45.100 0.067 0.000 0.978 107 G HN 0.584 nan 8.290 nan 0.000 0.513 108 D N 0.710 121.161 120.400 0.085 0.000 2.593 108 D HA 0.702 5.355 4.640 0.022 0.000 0.251 108 D C -0.486 175.885 176.300 0.118 0.000 1.140 108 D CA -0.217 53.848 54.000 0.108 0.000 0.855 108 D CB 2.278 43.205 40.800 0.212 0.000 1.267 108 D HN 0.358 nan 8.370 nan 0.000 0.532 109 T N 0.989 115.601 114.554 0.096 0.000 2.802 109 T HA 0.699 5.062 4.350 0.022 0.000 0.311 109 T C -1.722 172.995 174.700 0.029 0.000 1.405 109 T CA -0.364 61.773 62.100 0.062 0.000 1.016 109 T CB 0.944 69.859 68.868 0.078 0.000 1.352 109 T HN 0.488 nan 8.240 nan 0.000 0.498 110 S N 1.693 117.370 115.700 -0.037 0.000 2.565 110 S HA 0.864 5.348 4.470 0.022 0.000 0.269 110 S C -1.615 172.876 174.600 -0.181 0.000 1.153 110 S CA -0.882 57.279 58.200 -0.065 0.000 0.835 110 S CB 1.952 65.123 63.200 -0.049 0.000 1.122 110 S HN 1.139 nan 8.310 nan 0.000 0.462 111 K N 0.308 120.536 120.400 -0.287 0.000 2.555 111 K HA 0.647 4.981 4.320 0.022 0.000 0.279 111 K C -1.302 174.861 176.600 -0.728 0.000 0.986 111 K CA -1.120 54.800 56.287 -0.613 0.000 0.880 111 K CB 1.211 33.460 32.500 -0.418 0.000 1.474 111 K HN 0.475 nan 8.250 nan 0.000 0.433 112 M N 1.538 120.512 119.600 -1.043 0.000 2.367 112 M HA 0.465 4.958 4.480 0.022 0.000 0.339 112 M C -1.127 174.881 176.300 -0.487 0.000 1.177 112 M CA -0.448 54.500 55.300 -0.586 0.000 1.068 112 M CB 0.279 32.568 32.600 -0.518 0.000 1.602 112 M HN 0.610 nan 8.290 nan 0.000 0.457 113 F N 2.143 122.027 119.950 -0.111 0.000 2.540 113 F HA 0.581 5.123 4.527 0.024 0.000 0.317 113 F C -0.005 175.775 175.800 -0.034 0.000 1.104 113 F CA -0.654 57.318 58.000 -0.047 0.000 0.913 113 F CB 1.419 40.398 39.000 -0.035 0.000 1.170 113 F HN 0.348 nan 8.300 nan 0.000 0.450 114 I N 3.797 124.467 120.570 0.167 0.000 2.336 114 I HA 0.364 4.547 4.170 0.022 0.000 0.292 114 I C -0.658 175.513 176.117 0.091 0.000 0.991 114 I CA -1.011 60.346 61.300 0.095 0.000 1.227 114 I CB 1.433 39.468 38.000 0.059 0.000 1.366 114 I HN 0.186 nan 8.210 nan 0.000 0.466 115 V N 6.159 126.109 119.914 0.060 0.000 2.461 115 V HA 0.505 4.639 4.120 0.022 0.000 0.275 115 V C 1.076 177.187 176.094 0.028 0.000 1.047 115 V CA 0.293 62.615 62.300 0.038 0.000 0.955 115 V CB 0.395 32.230 31.823 0.020 0.000 0.988 115 V HN 1.135 nan 8.190 nan 0.000 0.471 116 G N 3.779 112.593 108.800 0.024 0.000 2.596 116 G HA2 -0.200 3.773 3.960 0.022 0.000 0.295 116 G HA3 -0.200 3.773 3.960 0.022 0.000 0.295 116 G C 0.377 175.289 174.900 0.021 0.000 1.240 116 G CA 0.302 45.412 45.100 0.017 0.000 0.985 116 G HN 1.301 nan 8.290 nan 0.000 0.555 117 K N 2.946 123.355 120.400 0.016 0.000 2.349 117 K HA 0.654 4.988 4.320 0.022 0.000 0.288 117 K C -1.353 175.258 176.600 0.019 0.000 1.058 117 K CA -0.550 55.747 56.287 0.017 0.000 0.953 117 K CB 0.213 32.721 32.500 0.013 0.000 0.997 117 K HN 0.756 nan 8.250 nan 0.000 0.477 118 P HA 0.183 nan 4.420 nan 0.000 0.274 118 P C 0.010 177.322 177.300 0.020 0.000 1.237 118 P CA -0.178 62.936 63.100 0.023 0.000 0.793 118 P CB 1.202 32.918 31.700 0.027 0.000 0.977 119 T N -0.279 114.286 114.554 0.018 0.000 2.902 119 T HA 0.252 4.615 4.350 0.022 0.000 0.280 119 T C 1.569 176.283 174.700 0.023 0.000 0.992 119 T CA -0.632 61.479 62.100 0.018 0.000 1.015 119 T CB 0.179 69.056 68.868 0.014 0.000 1.044 119 T HN 0.059 nan 8.240 nan 0.000 0.520 120 I N 2.622 123.208 120.570 0.026 0.000 2.202 120 I HA -0.095 4.088 4.170 0.022 0.000 0.242 120 I C 2.742 178.888 176.117 0.047 0.000 1.091 120 I CA 0.992 62.313 61.300 0.035 0.000 1.368 120 I CB -1.065 36.955 38.000 0.033 0.000 1.058 120 I HN 0.770 nan 8.210 nan 0.000 0.410 121 M N 1.047 120.675 119.600 0.046 0.000 2.080 121 M HA -0.118 4.375 4.480 0.022 0.000 0.260 121 M C 2.439 178.752 176.300 0.022 0.000 1.068 121 M CA 2.230 57.563 55.300 0.055 0.000 1.109 121 M CB -1.977 30.644 32.600 0.034 0.000 1.342 121 M HN 0.409 nan 8.290 nan 0.000 0.405 122 G N -0.822 107.982 108.800 0.006 0.000 2.418 122 G HA2 -0.258 3.716 3.960 0.022 0.000 0.217 122 G HA3 -0.258 3.716 3.960 0.022 0.000 0.217 122 G C 1.435 176.340 174.900 0.009 0.000 1.158 122 G CA 1.083 46.178 45.100 -0.009 0.000 0.771 122 G HN 0.633 nan 8.290 nan 0.000 0.545 123 E N 0.240 120.456 120.200 0.028 0.000 2.047 123 E HA -0.157 4.207 4.350 0.022 0.000 0.191 123 E C 2.467 179.100 176.600 0.055 0.000 0.987 123 E CA 0.931 57.354 56.400 0.039 0.000 0.799 123 E CB -0.171 29.552 29.700 0.038 0.000 0.752 123 E HN 0.425 nan 8.360 nan 0.000 0.449 124 R N 0.179 120.724 120.500 0.074 0.000 2.081 124 R HA -0.148 4.206 4.340 0.022 0.000 0.235 124 R C 2.594 178.982 176.300 0.147 0.000 1.131 124 R CA 1.311 57.485 56.100 0.123 0.000 0.960 124 R CB -0.351 30.052 30.300 0.172 0.000 0.856 124 R HN 0.287 nan 8.270 nan 0.000 0.436 125 L N 0.338 121.588 121.223 0.046 0.000 2.083 125 L HA -0.186 4.168 4.340 0.022 0.000 0.209 125 L C 2.029 178.884 176.870 -0.024 0.000 1.083 125 L CA 1.707 56.466 54.840 -0.134 0.000 0.752 125 L CB -0.487 41.346 42.059 -0.377 0.000 0.899 125 L HN 0.313 nan 8.230 nan 0.000 0.433 126 C N -0.674 118.643 119.300 0.030 0.000 2.440 126 C HA -0.101 4.372 4.460 0.022 0.000 0.278 126 C C 2.873 177.931 174.990 0.114 0.000 1.295 126 C CA 0.955 60.050 59.018 0.127 0.000 1.738 126 C CB -1.032 26.781 27.740 0.122 0.000 1.987 126 C HN 0.584 nan 8.230 nan 0.000 0.492 127 R N 0.835 121.371 120.500 0.061 0.000 2.073 127 R HA -0.109 4.245 4.340 0.022 0.000 0.234 127 R C 2.000 178.320 176.300 0.033 0.000 1.134 127 R CA 1.622 57.729 56.100 0.012 0.000 0.952 127 R CB -0.224 30.103 30.300 0.046 0.000 0.850 127 R HN 0.325 nan 8.270 nan 0.000 0.433 128 I N 0.789 121.440 120.570 0.133 0.000 2.286 128 I HA -0.204 3.979 4.170 0.022 0.000 0.248 128 I C 2.101 178.354 176.117 0.226 0.000 1.115 128 I CA 1.518 62.960 61.300 0.237 0.000 1.392 128 I CB -1.381 36.801 38.000 0.302 0.000 1.065 128 I HN 0.251 nan 8.210 nan 0.000 0.418 129 T N 0.189 114.817 114.554 0.124 0.000 2.708 129 T HA -0.241 4.122 4.350 0.022 0.000 0.266 129 T C 1.878 176.535 174.700 -0.070 0.000 1.037 129 T CA 1.441 63.600 62.100 0.098 0.000 1.146 129 T CB -0.198 68.764 68.868 0.156 0.000 0.865 129 T HN 0.374 nan 8.240 nan 0.000 0.435 130 Q N 0.629 120.200 119.800 -0.383 0.000 2.084 130 Q HA -0.139 4.215 4.340 0.022 0.000 0.202 130 Q C 2.198 177.819 176.000 -0.630 0.000 0.978 130 Q CA 1.356 56.619 55.803 -0.899 0.000 0.844 130 Q CB -0.029 27.929 28.738 -1.301 0.000 0.898 130 Q HN 0.591 nan 8.270 nan 0.000 0.426 131 E N -0.105 119.898 120.200 -0.329 0.000 2.110 131 E HA -0.176 4.188 4.350 0.022 0.000 0.193 131 E C 2.055 178.528 176.600 -0.212 0.000 0.988 131 E CA 1.308 57.587 56.400 -0.201 0.000 0.804 131 E CB -0.019 29.697 29.700 0.027 0.000 0.745 131 E HN 0.420 nan 8.360 nan 0.000 0.458 132 S N 0.779 116.452 115.700 -0.045 0.000 2.423 132 S HA -0.126 4.357 4.470 0.022 0.000 0.231 132 S C 2.016 176.615 174.600 -0.002 0.000 1.014 132 S CA 0.613 58.809 58.200 -0.006 0.000 0.965 132 S CB -0.114 63.255 63.200 0.281 0.000 0.785 132 S HN 0.194 nan 8.310 nan 0.000 0.495 133 L N 0.324 121.534 121.223 -0.023 0.000 2.044 133 L HA 0.150 4.503 4.340 0.022 0.000 0.205 133 L C 2.237 179.220 176.870 0.188 0.000 1.075 133 L CA 1.622 56.501 54.840 0.065 0.000 0.747 133 L CB -1.106 40.966 42.059 0.021 0.000 0.903 133 L HN 0.184 nan 8.230 nan 0.000 0.435 134 Y N -0.060 120.200 120.300 -0.066 0.000 2.165 134 Y HA -0.250 4.310 4.550 0.018 0.000 0.286 134 Y C 2.635 178.488 175.900 -0.079 0.000 1.155 134 Y CA 1.399 59.459 58.100 -0.067 0.000 1.164 134 Y CB -1.001 37.398 38.460 -0.101 0.000 0.978 134 Y HN 0.256 nan 8.280 nan 0.000 0.513 135 L N -0.234 121.007 121.223 0.030 0.000 1.990 135 L HA -0.277 4.076 4.340 0.022 0.000 0.213 135 L C 2.487 179.363 176.870 0.010 0.000 1.072 135 L CA 1.920 56.720 54.840 -0.068 0.000 0.755 135 L CB -0.587 41.325 42.059 -0.246 0.000 0.889 135 L HN 0.171 nan 8.230 nan 0.000 0.432 136 A N -0.244 122.607 122.820 0.053 0.000 1.908 136 A HA -0.202 4.132 4.320 0.022 0.000 0.218 136 A C 2.165 179.813 177.584 0.107 0.000 1.181 136 A CA 1.905 54.001 52.037 0.098 0.000 0.627 136 A CB -0.891 18.198 19.000 0.149 0.000 0.818 136 A HN 0.538 nan 8.150 nan 0.000 0.445 137 L N -1.216 120.069 121.223 0.104 0.000 2.083 137 L HA -0.172 4.181 4.340 0.022 0.000 0.209 137 L C 2.725 179.631 176.870 0.061 0.000 1.083 137 L CA 1.381 56.264 54.840 0.073 0.000 0.752 137 L CB -0.477 41.604 42.059 0.038 0.000 0.899 137 L HN 0.334 nan 8.230 nan 0.000 0.433 138 R N -0.469 120.061 120.500 0.050 0.000 2.237 138 R HA -0.065 4.288 4.340 0.022 0.000 0.219 138 R C 2.038 178.449 176.300 0.185 0.000 1.080 138 R CA 0.967 57.120 56.100 0.088 0.000 0.995 138 R CB -0.123 30.204 30.300 0.046 0.000 0.875 138 R HN 0.422 nan 8.270 nan 0.000 0.462 139 M N -0.057 119.604 119.600 0.103 0.000 2.510 139 M HA 0.041 4.534 4.480 0.022 0.000 0.256 139 M C 0.190 176.500 176.300 0.016 0.000 1.132 139 M CA 0.231 55.549 55.300 0.031 0.000 1.105 139 M CB 0.788 33.403 32.600 0.025 0.000 1.375 139 M HN -0.200 nan 8.290 nan 0.000 0.477 140 V N 3.930 123.907 119.914 0.105 0.000 2.485 140 V HA 0.030 4.163 4.120 0.022 0.000 0.287 140 V C 0.077 176.234 176.094 0.105 0.000 1.022 140 V CA 0.498 62.869 62.300 0.118 0.000 1.067 140 V CB -0.736 31.174 31.823 0.144 0.000 0.967 140 V HN 0.394 nan 8.190 nan 0.000 0.479 141 K N 5.213 125.646 120.400 0.055 0.000 2.625 141 K HA 0.526 4.860 4.320 0.022 0.000 0.284 141 K C -3.389 173.232 176.600 0.035 0.000 0.984 141 K CA -1.888 54.428 56.287 0.048 0.000 0.865 141 K CB 1.886 34.378 32.500 -0.014 0.000 1.468 141 K HN 0.231 nan 8.250 nan 0.000 0.407 142 P HA 0.062 nan 4.420 nan 0.000 0.265 142 P C 0.634 177.940 177.300 0.010 0.000 1.193 142 P CA 1.465 64.584 63.100 0.033 0.000 0.765 142 P CB 0.742 32.462 31.700 0.033 0.000 0.823 143 G N 1.272 110.077 108.800 0.007 0.000 2.279 143 G HA2 -0.257 3.716 3.960 0.022 0.000 0.223 143 G HA3 -0.257 3.716 3.960 0.022 0.000 0.223 143 G C 0.229 175.120 174.900 -0.014 0.000 1.015 143 G CA 0.032 45.129 45.100 -0.005 0.000 0.621 143 G HN 0.670 nan 8.290 nan 0.000 0.506 144 I N 1.956 122.515 120.570 -0.017 0.000 2.720 144 I HA 0.588 4.771 4.170 0.022 0.000 0.287 144 I C 0.631 176.732 176.117 -0.025 0.000 1.090 144 I CA -0.798 60.487 61.300 -0.025 0.000 1.384 144 I CB 1.289 39.271 38.000 -0.029 0.000 1.420 144 I HN 0.429 nan 8.210 nan 0.000 0.575 145 N N 4.806 123.486 118.700 -0.033 0.000 2.499 145 N HA 0.215 4.968 4.740 0.022 0.000 0.281 145 N C 0.948 176.423 175.510 -0.058 0.000 1.098 145 N CA -0.156 52.866 53.050 -0.046 0.000 0.979 145 N CB 1.297 39.758 38.487 -0.044 0.000 1.121 145 N HN 0.825 nan 8.380 nan 0.000 0.466 146 L N 2.983 124.151 121.223 -0.092 0.000 2.129 146 L HA -0.196 4.157 4.340 0.022 0.000 0.212 146 L C 2.514 179.326 176.870 -0.096 0.000 1.087 146 L CA 1.154 55.923 54.840 -0.119 0.000 0.757 146 L CB -0.178 41.764 42.059 -0.195 0.000 0.896 146 L HN 0.651 nan 8.230 nan 0.000 0.434 147 R N 0.522 120.967 120.500 -0.092 0.000 2.103 147 R HA -0.232 4.122 4.340 0.022 0.000 0.242 147 R C 1.998 178.266 176.300 -0.053 0.000 1.142 147 R CA 1.996 58.044 56.100 -0.087 0.000 0.960 147 R CB -0.160 30.095 30.300 -0.075 0.000 0.858 147 R HN 0.473 nan 8.270 nan 0.000 0.439 148 E N 0.073 120.253 120.200 -0.034 0.000 2.153 148 E HA -0.207 4.156 4.350 0.022 0.000 0.194 148 E C 2.080 178.684 176.600 0.008 0.000 0.988 148 E CA 1.393 57.787 56.400 -0.011 0.000 0.811 148 E CB -0.159 29.534 29.700 -0.012 0.000 0.746 148 E HN 0.480 nan 8.360 nan 0.000 0.466 149 I N 1.063 121.637 120.570 0.006 0.000 2.286 149 I HA -0.148 4.035 4.170 0.022 0.000 0.245 149 I C 2.579 178.732 176.117 0.061 0.000 1.104 149 I CA 1.145 62.470 61.300 0.042 0.000 1.397 149 I CB -0.427 37.608 38.000 0.059 0.000 1.072 149 I HN 0.136 nan 8.210 nan 0.000 0.417 150 G N 0.380 109.190 108.800 0.017 0.000 2.421 150 G HA2 -0.243 3.730 3.960 0.022 0.000 0.216 150 G HA3 -0.243 3.730 3.960 0.022 0.000 0.216 150 G C 1.871 176.816 174.900 0.074 0.000 1.171 150 G CA 0.793 45.911 45.100 0.029 0.000 0.775 150 G HN 0.474 nan 8.290 nan 0.000 0.543 151 A N 1.284 124.127 122.820 0.039 0.000 1.917 151 A HA 0.126 4.459 4.320 0.022 0.000 0.219 151 A C 2.830 180.474 177.584 0.098 0.000 1.182 151 A CA 2.607 54.684 52.037 0.067 0.000 0.633 151 A CB -0.896 18.127 19.000 0.039 0.000 0.819 151 A HN 0.861 nan 8.150 nan 0.000 0.448 152 A N -0.154 122.720 122.820 0.090 0.000 1.877 152 A HA -0.085 4.249 4.320 0.022 0.000 0.216 152 A C 2.144 179.824 177.584 0.159 0.000 1.186 152 A CA 1.515 53.615 52.037 0.105 0.000 0.620 152 A CB -0.638 18.406 19.000 0.072 0.000 0.822 152 A HN 0.510 nan 8.150 nan 0.000 0.443 153 I N -0.617 120.054 120.570 0.168 0.000 2.118 153 I HA -0.365 3.819 4.170 0.022 0.000 0.241 153 I C 2.867 179.138 176.117 0.256 0.000 1.070 153 I CA 2.090 63.523 61.300 0.222 0.000 1.327 153 I CB -0.482 37.657 38.000 0.232 0.000 1.034 153 I HN 0.552 nan 8.210 nan 0.000 0.405 154 Q N 1.035 120.969 119.800 0.225 0.000 2.077 154 Q HA -0.261 4.092 4.340 0.022 0.000 0.206 154 Q C 2.450 178.550 176.000 0.167 0.000 0.989 154 Q CA 2.397 58.322 55.803 0.204 0.000 0.853 154 Q CB 0.046 28.911 28.738 0.213 0.000 0.907 154 Q HN 0.231 nan 8.270 nan 0.000 0.418 155 K N -0.127 120.370 120.400 0.162 0.000 2.063 155 K HA -0.160 4.174 4.320 0.022 0.000 0.208 155 K C 1.728 178.415 176.600 0.146 0.000 1.048 155 K CA 1.380 57.745 56.287 0.132 0.000 0.928 155 K CB -0.927 31.647 32.500 0.123 0.000 0.713 155 K HN 0.473 nan 8.250 nan 0.000 0.442 156 F N 0.970 120.954 119.950 0.057 0.000 2.046 156 F HA -0.214 4.319 4.527 0.010 0.000 0.297 156 F C 2.158 177.987 175.800 0.049 0.000 1.123 156 F CA 1.583 59.612 58.000 0.049 0.000 1.199 156 F CB -0.770 38.266 39.000 0.060 0.000 0.972 156 F HN -0.109 nan 8.300 nan 0.000 0.474 157 V N 0.643 120.594 119.914 0.061 0.000 2.287 157 V HA -0.319 3.814 4.120 0.022 0.000 0.248 157 V C 2.274 178.327 176.094 -0.068 0.000 1.053 157 V CA 2.445 64.740 62.300 -0.009 0.000 1.027 157 V CB -0.737 31.186 31.823 0.167 0.000 0.646 157 V HN 0.390 nan 8.190 nan 0.000 0.447 158 E N 0.066 120.257 120.200 -0.016 0.000 2.204 158 E HA -0.111 4.253 4.350 0.022 0.000 0.194 158 E C 2.236 178.770 176.600 -0.109 0.000 0.989 158 E CA 1.032 57.412 56.400 -0.034 0.000 0.824 158 E CB -0.277 29.429 29.700 0.011 0.000 0.756 158 E HN 0.611 nan 8.360 nan 0.000 0.477 159 A N 1.529 124.264 122.820 -0.140 0.000 2.015 159 A HA -0.148 4.185 4.320 0.022 0.000 0.219 159 A C 1.691 179.119 177.584 -0.261 0.000 1.163 159 A CA 0.986 52.924 52.037 -0.165 0.000 0.646 159 A CB -0.025 18.891 19.000 -0.139 0.000 0.806 159 A HN 0.042 nan 8.150 nan 0.000 0.448 160 E N -1.082 118.887 120.200 -0.385 0.000 2.465 160 E HA 0.221 4.585 4.350 0.022 0.000 0.191 160 E C 1.085 177.270 176.600 -0.693 0.000 1.053 160 E CA 0.560 56.654 56.400 -0.511 0.000 0.869 160 E CB -0.107 29.235 29.700 -0.597 0.000 0.977 160 E HN 0.752 nan 8.360 nan 0.000 0.483 161 G N 1.046 109.562 108.800 -0.474 0.000 2.159 161 G HA2 -0.266 3.708 3.960 0.022 0.000 0.256 161 G HA3 -0.266 3.708 3.960 0.022 0.000 0.256 161 G C 0.030 174.745 174.900 -0.308 0.000 0.977 161 G CA 0.104 44.955 45.100 -0.415 0.000 0.652 161 G HN 0.154 nan 8.290 nan 0.000 0.531 162 F N 1.027 120.942 119.950 -0.058 0.000 2.535 162 F HA 0.856 5.395 4.527 0.020 0.000 0.367 162 F C 0.909 176.695 175.800 -0.024 0.000 1.096 162 F CA -1.239 56.739 58.000 -0.037 0.000 1.088 162 F CB 1.410 40.388 39.000 -0.037 0.000 1.387 162 F HN 0.391 nan 8.300 nan 0.000 0.494 163 S N -0.456 115.376 115.700 0.220 0.000 2.599 163 S HA 0.756 5.239 4.470 0.022 0.000 0.287 163 S C -1.359 173.294 174.600 0.089 0.000 1.105 163 S CA -0.806 57.460 58.200 0.109 0.000 0.899 163 S CB 1.636 64.875 63.200 0.064 0.000 1.100 163 S HN 0.672 nan 8.310 nan 0.000 0.482 164 V N 1.877 121.833 119.914 0.071 0.000 2.483 164 V HA 0.636 4.769 4.120 0.022 0.000 0.295 164 V C -0.578 175.538 176.094 0.037 0.000 1.035 164 V CA -0.670 61.679 62.300 0.082 0.000 0.896 164 V CB 1.495 33.410 31.823 0.154 0.000 0.986 164 V HN 0.900 nan 8.190 nan 0.000 0.447 165 V N 8.977 128.930 119.914 0.066 0.000 2.555 165 V HA 0.333 4.466 4.120 0.022 0.000 0.286 165 V C 1.390 177.525 176.094 0.068 0.000 1.044 165 V CA -0.269 62.067 62.300 0.061 0.000 1.026 165 V CB 0.988 32.876 31.823 0.108 0.000 0.981 165 V HN 0.968 nan 8.190 nan 0.000 0.480 166 R N 3.240 123.702 120.500 -0.063 0.000 2.100 166 R HA -0.021 4.333 4.340 0.022 0.000 0.220 166 R C 1.828 178.159 176.300 0.051 0.000 1.091 166 R CA 0.753 56.751 56.100 -0.170 0.000 0.986 166 R CB -0.140 29.915 30.300 -0.409 0.000 0.888 166 R HN 0.739 nan 8.270 nan 0.000 0.444 167 E N -0.242 119.964 120.200 0.010 0.000 2.204 167 E HA -0.086 4.277 4.350 0.022 0.000 0.195 167 E C -0.128 176.264 176.600 -0.346 0.000 0.990 167 E CA 1.022 57.325 56.400 -0.162 0.000 0.821 167 E CB -0.116 29.422 29.700 -0.271 0.000 0.750 167 E HN 0.278 nan 8.360 nan 0.000 0.477 168 Y N -0.997 119.360 120.300 0.096 0.000 2.468 168 Y HA 0.479 5.042 4.550 0.021 0.000 0.342 168 Y C 0.162 176.188 175.900 0.210 0.000 1.021 168 Y CA -1.313 56.854 58.100 0.111 0.000 1.079 168 Y CB 1.565 40.060 38.460 0.057 0.000 1.226 168 Y HN 0.036 nan 8.280 nan 0.000 0.460 169 C N -0.884 118.617 119.300 0.335 0.000 3.336 169 C HA 0.958 5.432 4.460 0.022 0.000 0.339 169 C C 0.543 175.749 174.990 0.359 0.000 1.468 169 C CA -0.900 58.282 59.018 0.273 0.000 1.287 169 C CB 1.043 28.789 27.740 0.009 0.000 1.682 169 C HN 1.089 nan 8.230 nan 0.000 0.451 170 G N -0.198 108.734 108.800 0.220 0.000 2.651 170 G HA2 0.611 4.584 3.960 0.022 0.000 0.260 170 G HA3 0.611 4.584 3.960 0.022 0.000 0.260 170 G C -0.753 174.313 174.900 0.277 0.000 1.216 170 G CA 0.253 45.531 45.100 0.296 0.000 0.913 170 G HN 1.498 nan 8.290 nan 0.000 0.535 171 H N -3.491 115.720 119.070 0.235 0.000 3.014 171 H HA 0.596 5.166 4.556 0.023 0.000 0.337 171 H C 0.199 175.671 175.328 0.239 0.000 1.320 171 H CA -0.690 55.477 56.048 0.199 0.000 1.128 171 H CB 0.580 30.499 29.762 0.262 0.000 1.862 171 H HN 0.809 nan 8.280 nan 0.000 0.536 172 G N 0.176 109.128 108.800 0.254 0.000 2.636 172 G HA2 0.428 4.402 3.960 0.022 0.000 0.246 172 G HA3 0.428 4.402 3.960 0.022 0.000 0.246 172 G C -0.666 174.399 174.900 0.275 0.000 1.216 172 G CA -0.165 45.080 45.100 0.242 0.000 0.854 172 G HN 0.874 nan 8.290 nan 0.000 0.572 173 I N -0.252 120.442 120.570 0.207 0.000 2.908 173 I HA 0.660 4.844 4.170 0.022 0.000 0.300 173 I C 0.338 176.550 176.117 0.157 0.000 1.385 173 I CA 0.088 61.495 61.300 0.178 0.000 1.004 173 I CB 1.870 39.974 38.000 0.173 0.000 1.309 173 I HN 0.951 nan 8.210 nan 0.000 0.449 174 G N 3.713 112.590 108.800 0.128 0.000 2.680 174 G HA2 0.018 3.991 3.960 0.022 0.000 0.092 174 G HA3 0.018 3.991 3.960 0.022 0.000 0.092 174 G C -0.019 174.950 174.900 0.114 0.000 1.097 174 G CA -0.025 45.215 45.100 0.235 0.000 1.368 174 G HN 0.484 nan 8.290 nan 0.000 0.619 175 Q N 0.451 120.187 119.800 -0.107 0.000 2.297 175 Q HA 0.143 4.496 4.340 0.022 0.000 0.204 175 Q C 1.233 177.220 176.000 -0.023 0.000 0.962 175 Q CA 0.946 56.598 55.803 -0.252 0.000 0.879 175 Q CB 0.162 28.718 28.738 -0.303 0.000 0.947 175 Q HN 0.430 nan 8.270 nan 0.000 0.462 176 G N -0.844 107.913 108.800 -0.072 0.000 2.410 176 G HA2 0.231 4.204 3.960 0.022 0.000 0.330 176 G HA3 0.231 4.204 3.960 0.022 0.000 0.330 176 G C -0.325 174.319 174.900 -0.425 0.000 1.142 176 G CA -0.554 44.480 45.100 -0.111 0.000 0.902 176 G HN 0.032 nan 8.290 nan 0.000 0.491 177 F N 0.651 120.201 119.950 -0.666 0.000 2.098 177 F HA 0.135 4.675 4.527 0.022 0.000 0.294 177 F C 0.832 176.262 175.800 -0.617 0.000 1.107 177 F CA 0.648 58.138 58.000 -0.850 0.000 1.234 177 F CB -0.374 38.220 39.000 -0.676 0.000 1.002 177 F HN 0.417 nan 8.300 nan 0.000 0.472 178 H N 0.538 119.652 119.070 0.074 0.000 2.725 178 H HA 0.383 4.951 4.556 0.021 0.000 0.283 178 H C -0.454 174.941 175.328 0.111 0.000 1.110 178 H CA -0.533 55.505 56.048 -0.017 0.000 1.289 178 H CB 0.565 30.185 29.762 -0.236 0.000 1.400 178 H HN 0.196 nan 8.280 nan 0.000 0.493 179 E N 1.445 121.800 120.200 0.258 0.000 2.285 179 E HA 0.262 4.625 4.350 0.022 0.000 0.254 179 E C -0.274 176.431 176.600 0.175 0.000 1.011 179 E CA -1.059 55.449 56.400 0.181 0.000 0.873 179 E CB 1.626 31.413 29.700 0.146 0.000 1.229 179 E HN 0.506 nan 8.360 nan 0.000 0.422 180 E N 1.608 121.876 120.200 0.115 0.000 2.373 180 E HA 0.157 4.520 4.350 0.022 0.000 0.263 180 E C -2.090 174.554 176.600 0.072 0.000 1.073 180 E CA -1.470 54.976 56.400 0.077 0.000 0.894 180 E CB 0.669 30.396 29.700 0.044 0.000 1.008 180 E HN 0.208 nan 8.360 nan 0.000 0.420 181 P HA 0.134 nan 4.420 nan 0.000 0.292 181 P C -1.171 176.128 177.300 -0.002 0.000 1.304 181 P CA -0.729 62.358 63.100 -0.023 0.000 0.848 181 P CB 0.775 32.404 31.700 -0.118 0.000 1.260 182 Q N -0.174 119.611 119.800 -0.024 0.000 2.293 182 Q HA 0.289 4.643 4.340 0.022 0.000 0.263 182 Q C -0.658 175.280 176.000 -0.103 0.000 1.002 182 Q CA -0.300 55.491 55.803 -0.019 0.000 0.910 182 Q CB 0.638 29.351 28.738 -0.042 0.000 1.185 182 Q HN 0.151 nan 8.270 nan 0.000 0.401 183 V N 5.575 125.426 119.914 -0.105 0.000 2.288 183 V HA 0.128 4.262 4.120 0.022 0.000 0.266 183 V C -0.173 175.710 176.094 -0.351 0.000 1.048 183 V CA -0.519 61.655 62.300 -0.210 0.000 0.842 183 V CB 0.499 32.245 31.823 -0.128 0.000 1.064 183 V HN 0.603 nan 8.190 nan 0.000 0.472 184 L N 4.405 125.427 121.223 -0.336 0.000 2.426 184 L HA 0.298 4.652 4.340 0.022 0.000 0.271 184 L C 0.984 177.618 176.870 -0.392 0.000 1.169 184 L CA 0.496 55.100 54.840 -0.393 0.000 0.836 184 L CB 0.314 42.063 42.059 -0.517 0.000 1.112 184 L HN 0.596 nan 8.230 nan 0.000 0.465 185 H N 2.504 121.650 119.070 0.126 0.000 2.537 185 H HA 0.243 4.809 4.556 0.018 0.000 0.295 185 H C -1.051 174.442 175.328 0.276 0.000 1.054 185 H CA -0.114 56.048 56.048 0.190 0.000 1.156 185 H CB -0.320 29.572 29.762 0.216 0.000 1.468 185 H HN 0.530 nan 8.280 nan 0.000 0.551 186 Y N -3.483 116.881 120.300 0.106 0.000 2.689 186 Y HA 0.416 4.980 4.550 0.023 0.000 0.333 186 Y C -1.045 174.882 175.900 0.046 0.000 1.190 186 Y CA -2.175 55.977 58.100 0.086 0.000 1.063 186 Y CB 0.706 39.215 38.460 0.080 0.000 1.294 186 Y HN -0.231 nan 8.280 nan 0.000 0.466 187 D N 1.295 121.770 120.400 0.125 0.000 2.383 187 D HA 0.372 5.025 4.640 0.022 0.000 0.252 187 D C -0.924 175.366 176.300 -0.017 0.000 1.166 187 D CA 0.735 54.746 54.000 0.018 0.000 0.879 187 D CB 0.977 41.827 40.800 0.082 0.000 1.164 187 D HN 0.733 nan 8.370 nan 0.000 0.462 188 S N 3.150 118.770 115.700 -0.133 0.000 2.572 188 S HA 0.320 4.804 4.470 0.022 0.000 0.274 188 S C 0.667 175.227 174.600 -0.067 0.000 1.150 188 S CA -0.786 57.358 58.200 -0.092 0.000 0.944 188 S CB 0.944 64.003 63.200 -0.235 0.000 1.071 188 S HN 0.459 nan 8.310 nan 0.000 0.479 189 R N 2.336 122.824 120.500 -0.021 0.000 2.237 189 R HA 0.018 4.372 4.340 0.022 0.000 0.219 189 R C 1.367 177.647 176.300 -0.034 0.000 1.080 189 R CA 1.311 57.398 56.100 -0.022 0.000 0.995 189 R CB -0.034 30.263 30.300 -0.005 0.000 0.875 189 R HN 0.706 nan 8.270 nan 0.000 0.462 190 E N 0.058 120.233 120.200 -0.041 0.000 2.347 190 E HA -0.042 4.322 4.350 0.022 0.000 0.196 190 E C -0.064 176.495 176.600 -0.068 0.000 1.008 190 E CA 0.645 57.017 56.400 -0.046 0.000 0.852 190 E CB 0.205 29.881 29.700 -0.041 0.000 0.783 190 E HN 0.150 nan 8.360 nan 0.000 0.505 191 T N 1.303 115.801 114.554 -0.094 0.000 2.749 191 T HA 0.222 4.585 4.350 0.022 0.000 0.295 191 T C -0.225 174.424 174.700 -0.084 0.000 0.936 191 T CA -0.235 61.800 62.100 -0.109 0.000 1.060 191 T CB 0.463 69.237 68.868 -0.155 0.000 0.904 191 T HN 0.059 nan 8.240 nan 0.000 0.500 192 N N 2.706 121.360 118.700 -0.078 0.000 2.751 192 N HA 0.406 5.160 4.740 0.022 0.000 0.238 192 N C -1.747 173.725 175.510 -0.065 0.000 1.351 192 N CA -0.235 52.778 53.050 -0.062 0.000 0.751 192 N CB 0.700 39.159 38.487 -0.046 0.000 1.342 192 N HN 0.279 nan 8.380 nan 0.000 0.540 193 V N 2.457 122.324 119.914 -0.078 0.000 2.524 193 V HA 0.371 4.504 4.120 0.022 0.000 0.297 193 V C -0.131 175.918 176.094 -0.075 0.000 1.035 193 V CA -0.716 61.535 62.300 -0.083 0.000 0.867 193 V CB 1.778 33.529 31.823 -0.120 0.000 1.004 193 V HN 0.140 nan 8.190 nan 0.000 0.426 194 V N 6.023 125.906 119.914 -0.051 0.000 2.465 194 V HA 0.376 4.509 4.120 0.022 0.000 0.279 194 V C 0.061 176.139 176.094 -0.026 0.000 1.045 194 V CA -0.524 61.755 62.300 -0.035 0.000 0.938 194 V CB 1.481 33.291 31.823 -0.021 0.000 0.986 194 V HN 0.551 nan 8.190 nan 0.000 0.467 195 L N 5.785 127.001 121.223 -0.012 0.000 2.436 195 L HA 0.472 4.825 4.340 0.022 0.000 0.265 195 L C 0.233 177.127 176.870 0.040 0.000 1.168 195 L CA 0.302 55.157 54.840 0.025 0.000 0.815 195 L CB 0.591 42.693 42.059 0.071 0.000 1.109 195 L HN 0.808 nan 8.230 nan 0.000 0.462 196 K N 1.579 122.018 120.400 0.064 0.000 2.532 196 K HA 0.656 4.989 4.320 0.022 0.000 0.265 196 K C -3.016 173.625 176.600 0.069 0.000 0.948 196 K CA -1.905 54.414 56.287 0.054 0.000 0.842 196 K CB 1.929 34.452 32.500 0.038 0.000 1.392 196 K HN 0.129 nan 8.250 nan 0.000 0.436 197 P HA 0.035 nan 4.420 nan 0.000 0.266 197 P C 0.594 177.925 177.300 0.051 0.000 1.195 197 P CA 1.298 64.427 63.100 0.049 0.000 0.768 197 P CB 0.565 32.285 31.700 0.033 0.000 0.838 198 G N 1.229 110.058 108.800 0.049 0.000 2.195 198 G HA2 -0.260 3.713 3.960 0.022 0.000 0.246 198 G HA3 -0.260 3.713 3.960 0.022 0.000 0.246 198 G C 0.177 175.125 174.900 0.079 0.000 0.984 198 G CA -0.227 44.903 45.100 0.050 0.000 0.633 198 G HN 0.467 nan 8.290 nan 0.000 0.525 199 M N 1.964 121.632 119.600 0.113 0.000 2.233 199 M HA 0.478 4.972 4.480 0.022 0.000 0.350 199 M C 0.675 177.082 176.300 0.178 0.000 1.176 199 M CA 0.802 56.211 55.300 0.180 0.000 1.150 199 M CB 1.035 33.789 32.600 0.257 0.000 1.530 199 M HN 0.409 nan 8.290 nan 0.000 0.459 200 T N 1.037 115.710 114.554 0.199 0.000 2.848 200 T HA 0.807 5.170 4.350 0.022 0.000 0.285 200 T C -0.824 173.986 174.700 0.185 0.000 0.995 200 T CA -0.767 61.380 62.100 0.079 0.000 0.970 200 T CB 0.992 69.903 68.868 0.071 0.000 0.976 200 T HN 0.602 nan 8.240 nan 0.000 0.441 201 F N -1.227 118.732 119.950 0.016 0.000 2.817 201 F HA 0.823 5.362 4.527 0.020 0.000 0.317 201 F C -0.521 175.249 175.800 -0.050 0.000 1.168 201 F CA -1.149 56.834 58.000 -0.029 0.000 0.911 201 F CB 0.889 39.879 39.000 -0.018 0.000 1.337 201 F HN 0.730 nan 8.300 nan 0.000 0.464 202 T N -0.410 114.185 114.554 0.067 0.000 2.940 202 T HA 0.830 5.194 4.350 0.022 0.000 0.288 202 T C -0.841 174.004 174.700 0.242 0.000 1.033 202 T CA -0.654 61.458 62.100 0.020 0.000 1.033 202 T CB 1.614 70.388 68.868 -0.157 0.000 1.079 202 T HN 0.725 nan 8.240 nan 0.000 0.496 203 I N 2.108 122.827 120.570 0.248 0.000 2.466 203 I HA 0.408 4.591 4.170 0.022 0.000 0.289 203 I C -0.291 176.002 176.117 0.293 0.000 1.026 203 I CA -0.729 60.792 61.300 0.367 0.000 1.078 203 I CB 1.911 40.104 38.000 0.322 0.000 1.249 203 I HN 0.969 nan 8.210 nan 0.000 0.429 204 E N 5.827 126.226 120.200 0.331 0.000 3.711 204 E HA 0.294 4.657 4.350 0.022 0.000 0.267 204 E C -2.911 173.514 176.600 -0.290 0.000 1.198 204 E CA -1.641 54.806 56.400 0.078 0.000 1.150 204 E CB 0.665 30.488 29.700 0.205 0.000 1.297 204 E HN 0.173 nan 8.360 nan 0.000 0.399 205 P HA 0.036 nan 4.420 nan 0.000 0.268 205 P C -0.542 176.619 177.300 -0.231 0.000 1.204 205 P CA 0.267 62.936 63.100 -0.719 0.000 0.768 205 P CB 0.624 32.122 31.700 -0.336 0.000 0.842 206 M N 2.781 122.304 119.600 -0.129 0.000 2.149 206 M HA 0.373 4.866 4.480 0.022 0.000 0.342 206 M C -0.623 175.670 176.300 -0.013 0.000 1.068 206 M CA -0.718 54.556 55.300 -0.043 0.000 0.991 206 M CB 1.689 34.278 32.600 -0.017 0.000 1.596 206 M HN 0.001 nan 8.290 nan 0.000 0.439 207 V N 3.136 123.031 119.914 -0.031 0.000 2.555 207 V HA 0.497 4.631 4.120 0.022 0.000 0.302 207 V C -0.471 175.561 176.094 -0.103 0.000 1.038 207 V CA -0.956 61.327 62.300 -0.029 0.000 0.887 207 V CB 1.985 33.803 31.823 -0.009 0.000 0.991 207 V HN 0.741 nan 8.190 nan 0.000 0.434 208 N N 2.185 120.836 118.700 -0.082 0.000 2.399 208 N HA 0.564 5.318 4.740 0.022 0.000 0.295 208 N C 0.829 176.232 175.510 -0.179 0.000 1.048 208 N CA -0.104 52.878 53.050 -0.114 0.000 0.886 208 N CB 2.055 40.519 38.487 -0.037 0.000 1.185 208 N HN 0.741 nan 8.380 nan 0.000 0.487 209 A N 1.504 124.164 122.820 -0.266 0.000 1.969 209 A HA 0.108 4.441 4.320 0.022 0.000 0.218 209 A C 1.296 178.936 177.584 0.093 0.000 1.169 209 A CA 1.725 53.603 52.037 -0.265 0.000 0.635 209 A CB -0.591 18.282 19.000 -0.211 0.000 0.810 209 A HN 0.637 nan 8.150 nan 0.000 0.445 210 G N -0.731 108.090 108.800 0.035 0.000 3.227 210 G HA2 0.458 4.431 3.960 0.022 0.000 0.171 210 G HA3 0.458 4.431 3.960 0.022 0.000 0.171 210 G C -0.417 174.516 174.900 0.054 0.000 1.463 210 G CA -0.410 44.724 45.100 0.057 0.000 1.016 210 G HN 0.215 nan 8.290 nan 0.000 0.594 211 K N 0.370 120.787 120.400 0.028 0.000 2.126 211 K HA 0.257 4.590 4.320 0.022 0.000 0.257 211 K C 1.496 178.103 176.600 0.012 0.000 1.007 211 K CA -0.350 55.950 56.287 0.020 0.000 0.928 211 K CB 1.509 34.015 32.500 0.011 0.000 1.013 211 K HN 0.529 nan 8.250 nan 0.000 0.473 212 K N 0.106 120.509 120.400 0.005 0.000 2.288 212 K HA -0.046 4.288 4.320 0.022 0.000 0.201 212 K C -0.415 176.181 176.600 -0.007 0.000 1.048 212 K CA 0.871 57.155 56.287 -0.005 0.000 0.956 212 K CB 0.060 32.544 32.500 -0.028 0.000 0.746 212 K HN 0.365 nan 8.250 nan 0.000 0.461 213 E N 1.918 122.114 120.200 -0.006 0.000 2.452 213 E HA 0.089 4.452 4.350 0.022 0.000 0.261 213 E C 0.088 176.693 176.600 0.008 0.000 0.987 213 E CA 0.248 56.647 56.400 -0.002 0.000 0.926 213 E CB 0.432 30.129 29.700 -0.004 0.000 0.934 213 E HN 0.459 nan 8.360 nan 0.000 0.452 214 I N -2.431 118.152 120.570 0.021 0.000 3.108 214 I HA 0.920 5.103 4.170 0.022 0.000 0.312 214 I C -0.245 175.893 176.117 0.036 0.000 1.095 214 I CA -1.416 59.904 61.300 0.033 0.000 1.000 214 I CB 2.032 40.070 38.000 0.063 0.000 1.229 214 I HN 0.332 nan 8.210 nan 0.000 0.454 215 R N 1.237 121.758 120.500 0.035 0.000 2.604 215 R HA 0.727 5.080 4.340 0.022 0.000 0.281 215 R C -0.797 175.528 176.300 0.042 0.000 1.020 215 R CA -0.650 55.470 56.100 0.033 0.000 0.899 215 R CB 1.014 31.326 30.300 0.019 0.000 1.205 215 R HN 0.785 nan 8.270 nan 0.000 0.450 216 T N 4.232 118.814 114.554 0.047 0.000 2.889 216 T HA 0.488 4.851 4.350 0.022 0.000 0.291 216 T C 0.568 175.290 174.700 0.036 0.000 0.995 216 T CA -0.371 61.761 62.100 0.052 0.000 1.092 216 T CB 0.521 69.420 68.868 0.052 0.000 0.954 216 T HN 0.549 nan 8.240 nan 0.000 0.506 217 M N 2.440 122.069 119.600 0.048 0.000 2.227 217 M HA 0.300 4.793 4.480 0.022 0.000 0.316 217 M C 1.669 177.988 176.300 0.032 0.000 1.144 217 M CA -0.483 54.843 55.300 0.043 0.000 1.121 217 M CB 0.114 32.751 32.600 0.062 0.000 1.440 217 M HN 0.772 nan 8.290 nan 0.000 0.473 218 K N 0.820 121.236 120.400 0.027 0.000 2.555 218 K HA -0.100 4.234 4.320 0.022 0.000 0.193 218 K C 0.772 177.387 176.600 0.024 0.000 1.032 218 K CA 1.621 57.917 56.287 0.016 0.000 1.004 218 K CB -1.228 31.279 32.500 0.012 0.000 0.804 218 K HN 0.800 nan 8.250 nan 0.000 0.496 219 D N -1.960 118.472 120.400 0.054 0.000 2.355 219 D HA 0.093 4.746 4.640 0.022 0.000 0.218 219 D C 1.247 177.593 176.300 0.077 0.000 1.004 219 D CA 0.838 54.897 54.000 0.098 0.000 0.880 219 D CB -0.296 40.598 40.800 0.157 0.000 0.911 219 D HN 0.566 nan 8.370 nan 0.000 0.528 220 G N -0.693 108.095 108.800 -0.021 0.000 2.155 220 G HA2 -0.310 3.664 3.960 0.022 0.000 0.257 220 G HA3 -0.310 3.664 3.960 0.022 0.000 0.257 220 G C 0.399 175.072 174.900 -0.379 0.000 0.983 220 G CA 0.561 45.533 45.100 -0.215 0.000 0.676 220 G HN 0.421 nan 8.290 nan 0.000 0.528 221 W N -0.768 120.600 121.300 0.112 0.000 4.545 221 W HA 0.299 4.972 4.660 0.021 0.000 0.198 221 W C 1.266 177.898 176.519 0.187 0.000 1.012 221 W CA 0.514 57.964 57.345 0.175 0.000 1.903 221 W CB -0.211 29.380 29.460 0.219 0.000 0.746 221 W HN 0.155 nan 8.180 nan 0.000 0.948 222 T N 3.062 117.838 114.554 0.369 0.000 2.871 222 T HA 0.255 4.618 4.350 0.022 0.000 0.296 222 T C -0.137 174.630 174.700 0.111 0.000 0.998 222 T CA 0.389 62.618 62.100 0.215 0.000 1.162 222 T CB 0.665 69.628 68.868 0.159 0.000 0.947 222 T HN -0.310 nan 8.240 nan 0.000 0.536 223 V N 4.895 124.823 119.914 0.023 0.000 2.495 223 V HA 0.502 4.635 4.120 0.022 0.000 0.298 223 V C 0.121 176.189 176.094 -0.044 0.000 1.031 223 V CA -0.776 61.502 62.300 -0.036 0.000 0.871 223 V CB 1.860 33.571 31.823 -0.186 0.000 0.988 223 V HN 0.766 nan 8.190 nan 0.000 0.432 224 K N 1.382 121.774 120.400 -0.014 0.000 2.400 224 K HA 0.644 4.977 4.320 0.022 0.000 0.246 224 K C -0.225 176.368 176.600 -0.012 0.000 0.995 224 K CA -0.803 55.475 56.287 -0.016 0.000 0.840 224 K CB 2.247 34.746 32.500 -0.002 0.000 1.293 224 K HN 0.792 nan 8.250 nan 0.000 0.445 225 T N -1.153 113.391 114.554 -0.017 0.000 2.918 225 T HA 0.162 4.525 4.350 0.022 0.000 0.302 225 T C 1.298 175.996 174.700 -0.003 0.000 1.045 225 T CA -0.187 61.906 62.100 -0.011 0.000 1.114 225 T CB 1.229 70.085 68.868 -0.020 0.000 0.965 225 T HN 0.678 nan 8.240 nan 0.000 0.540 226 K N 1.411 121.812 120.400 0.001 0.000 2.097 226 K HA -0.060 4.273 4.320 0.022 0.000 0.205 226 K C 1.533 178.133 176.600 0.001 0.000 1.050 226 K CA 1.607 57.896 56.287 0.003 0.000 0.938 226 K CB -1.104 31.398 32.500 0.003 0.000 0.718 226 K HN 0.960 nan 8.250 nan 0.000 0.442 227 D N -1.319 119.082 120.400 0.000 0.000 2.328 227 D HA 0.022 4.675 4.640 0.022 0.000 0.226 227 D C 0.175 176.474 176.300 -0.001 0.000 1.066 227 D CA 0.316 54.317 54.000 0.001 0.000 0.861 227 D CB 0.026 40.828 40.800 0.004 0.000 0.912 227 D HN 0.156 nan 8.370 nan 0.000 0.521 228 R N -1.391 119.107 120.500 -0.004 0.000 3.875 228 R HA -0.164 4.189 4.340 0.022 0.000 0.321 228 R C 0.787 177.080 176.300 -0.012 0.000 1.196 228 R CA 0.769 56.864 56.100 -0.007 0.000 0.868 228 R CB -3.583 26.715 30.300 -0.003 0.000 1.333 228 R HN 0.763 nan 8.270 nan 0.000 0.522 229 S N -0.350 115.341 115.700 -0.015 0.000 2.624 229 S HA 0.651 5.135 4.470 0.022 0.000 0.263 229 S C 0.850 175.423 174.600 -0.045 0.000 1.287 229 S CA -0.995 57.191 58.200 -0.024 0.000 0.990 229 S CB 0.847 64.036 63.200 -0.018 0.000 0.950 229 S HN 0.416 nan 8.310 nan 0.000 0.561 230 L N 1.442 122.626 121.223 -0.065 0.000 2.452 230 L HA 0.404 4.757 4.340 0.022 0.000 0.267 230 L C 0.644 177.443 176.870 -0.119 0.000 1.188 230 L CA -0.186 54.603 54.840 -0.086 0.000 0.821 230 L CB 1.152 43.150 42.059 -0.101 0.000 1.102 230 L HN 0.802 nan 8.230 nan 0.000 0.470 231 S N 1.233 116.868 115.700 -0.108 0.000 2.538 231 S HA 0.836 5.319 4.470 0.022 0.000 0.288 231 S C -0.887 173.642 174.600 -0.118 0.000 1.108 231 S CA -0.421 57.708 58.200 -0.117 0.000 0.971 231 S CB 1.703 64.850 63.200 -0.089 0.000 1.041 231 S HN 0.713 nan 8.310 nan 0.000 0.483 232 A N 3.007 125.752 122.820 -0.124 0.000 2.469 232 A HA 0.896 5.229 4.320 0.022 0.000 0.299 232 A C -0.953 176.581 177.584 -0.083 0.000 1.098 232 A CA -0.638 51.333 52.037 -0.110 0.000 0.737 232 A CB 1.911 20.858 19.000 -0.089 0.000 1.312 232 A HN 0.796 nan 8.150 nan 0.000 0.414 233 Q N 0.012 119.738 119.800 -0.124 0.000 2.391 233 Q HA 0.622 4.975 4.340 0.022 0.000 0.279 233 Q C -2.376 173.503 176.000 -0.202 0.000 1.028 233 Q CA -0.454 55.295 55.803 -0.091 0.000 0.836 233 Q CB 1.880 30.560 28.738 -0.098 0.000 1.414 233 Q HN 0.731 nan 8.270 nan 0.000 0.397 234 Y N 0.288 120.519 120.300 -0.116 0.000 2.553 234 Y HA 0.519 5.083 4.550 0.023 0.000 0.347 234 Y C -0.803 175.025 175.900 -0.120 0.000 1.019 234 Y CA -0.652 57.360 58.100 -0.147 0.000 1.032 234 Y CB 2.582 40.929 38.460 -0.189 0.000 1.284 234 Y HN 0.676 nan 8.280 nan 0.000 0.466 235 E N 1.434 121.635 120.200 0.002 0.000 2.343 235 E HA 0.430 4.794 4.350 0.022 0.000 0.278 235 E C -2.006 174.521 176.600 -0.121 0.000 0.910 235 E CA -0.664 55.736 56.400 0.001 0.000 0.757 235 E CB 1.452 31.187 29.700 0.059 0.000 1.218 235 E HN 0.679 nan 8.360 nan 0.000 0.435 236 H N 1.141 120.275 119.070 0.106 0.000 2.895 236 H HA 0.379 4.947 4.556 0.020 0.000 0.373 236 H C -0.997 174.342 175.328 0.019 0.000 1.174 236 H CA -0.512 55.577 56.048 0.068 0.000 1.144 236 H CB 2.373 32.174 29.762 0.066 0.000 1.793 236 H HN 0.419 nan 8.280 nan 0.000 0.551 237 T N 3.885 118.535 114.554 0.159 0.000 2.799 237 T HA 0.551 4.914 4.350 0.022 0.000 0.286 237 T C 0.568 175.229 174.700 -0.066 0.000 0.973 237 T CA -0.528 61.585 62.100 0.021 0.000 1.035 237 T CB 0.222 69.115 68.868 0.042 0.000 0.932 237 T HN 0.477 nan 8.240 nan 0.000 0.469 238 I N -0.030 120.416 120.570 -0.207 0.000 3.074 238 I HA 0.897 5.080 4.170 0.022 0.000 0.310 238 I C -1.121 174.820 176.117 -0.294 0.000 1.153 238 I CA -1.385 59.762 61.300 -0.254 0.000 0.993 238 I CB 2.115 39.912 38.000 -0.338 0.000 1.237 238 I HN 0.376 nan 8.210 nan 0.000 0.443 239 V N 4.128 123.921 119.914 -0.201 0.000 2.540 239 V HA 0.539 4.672 4.120 0.022 0.000 0.302 239 V C -0.446 175.587 176.094 -0.102 0.000 1.035 239 V CA -0.613 61.607 62.300 -0.133 0.000 0.873 239 V CB 1.979 33.759 31.823 -0.071 0.000 0.992 239 V HN 0.637 nan 8.190 nan 0.000 0.428 240 V N 6.923 126.814 119.914 -0.039 0.000 2.508 240 V HA 0.369 4.503 4.120 0.022 0.000 0.281 240 V C 0.898 177.004 176.094 0.020 0.000 1.041 240 V CA 0.597 62.912 62.300 0.024 0.000 1.016 240 V CB 1.083 32.974 31.823 0.114 0.000 0.984 240 V HN 1.099 nan 8.190 nan 0.000 0.478 241 T N 0.317 114.881 114.554 0.017 0.000 2.889 241 T HA 0.294 4.657 4.350 0.022 0.000 0.278 241 T C 0.785 175.500 174.700 0.025 0.000 0.995 241 T CA -0.628 61.478 62.100 0.011 0.000 0.966 241 T CB 1.195 70.060 68.868 -0.006 0.000 1.237 241 T HN 0.477 nan 8.240 nan 0.000 0.591 242 D N 1.188 121.598 120.400 0.017 0.000 2.144 242 D HA -0.092 4.561 4.640 0.022 0.000 0.199 242 D C 1.344 177.664 176.300 0.033 0.000 0.984 242 D CA 1.412 55.425 54.000 0.021 0.000 0.834 242 D CB -0.094 40.713 40.800 0.012 0.000 0.955 242 D HN 0.770 nan 8.370 nan 0.000 0.465 243 N N -0.935 117.788 118.700 0.038 0.000 2.241 243 N HA 0.193 4.947 4.740 0.022 0.000 0.238 243 N C 0.717 176.304 175.510 0.128 0.000 1.244 243 N CA 0.224 53.314 53.050 0.067 0.000 0.880 243 N CB 1.343 39.855 38.487 0.042 0.000 1.179 243 N HN 0.177 nan 8.380 nan 0.000 0.513 244 G N 0.055 108.925 108.800 0.117 0.000 2.601 244 G HA2 0.295 4.268 3.960 0.022 0.000 0.080 244 G HA3 0.295 4.268 3.960 0.022 0.000 0.080 244 G C -1.604 173.341 174.900 0.075 0.000 1.046 244 G CA 0.045 45.252 45.100 0.178 0.000 1.143 244 G HN 0.806 nan 8.290 nan 0.000 0.507 245 C N -0.895 118.413 119.300 0.012 0.000 3.318 245 C HA 0.893 5.366 4.460 0.022 0.000 0.322 245 C C -1.064 173.883 174.990 -0.073 0.000 1.398 245 C CA -0.468 58.531 59.018 -0.031 0.000 1.339 245 C CB 1.297 29.015 27.740 -0.038 0.000 1.668 245 C HN 1.137 nan 8.230 nan 0.000 0.462 246 E N 0.949 121.093 120.200 -0.093 0.000 2.234 246 E HA 0.653 5.017 4.350 0.022 0.000 0.266 246 E C -1.395 175.125 176.600 -0.132 0.000 0.877 246 E CA -0.630 55.707 56.400 -0.106 0.000 0.758 246 E CB 1.446 31.095 29.700 -0.086 0.000 1.170 246 E HN 0.703 nan 8.360 nan 0.000 0.415 247 I N 6.300 126.774 120.570 -0.159 0.000 2.301 247 I HA 0.083 4.266 4.170 0.022 0.000 0.292 247 I C 1.149 177.168 176.117 -0.164 0.000 1.046 247 I CA -0.179 60.999 61.300 -0.202 0.000 1.282 247 I CB 0.850 38.654 38.000 -0.326 0.000 1.409 247 I HN 0.645 nan 8.210 nan 0.000 0.484 248 L N 4.337 125.493 121.223 -0.112 0.000 2.313 248 L HA -0.054 4.299 4.340 0.022 0.000 0.214 248 L C 1.648 178.505 176.870 -0.021 0.000 1.119 248 L CA 0.917 55.721 54.840 -0.060 0.000 0.809 248 L CB -0.523 41.514 42.059 -0.037 0.000 0.933 248 L HN 0.741 nan 8.230 nan 0.000 0.449 249 T N -2.577 111.981 114.554 0.007 0.000 3.269 249 T HA 0.291 4.654 4.350 0.022 0.000 0.269 249 T C 0.043 174.816 174.700 0.123 0.000 0.993 249 T CA -0.416 61.758 62.100 0.124 0.000 0.909 249 T CB -0.190 68.846 68.868 0.279 0.000 1.115 249 T HN -0.081 nan 8.240 nan 0.000 0.543 250 L N 2.296 123.472 121.223 -0.078 0.000 2.485 250 L HA 0.386 4.740 4.340 0.022 0.000 0.275 250 L C 0.437 177.348 176.870 0.069 0.000 1.207 250 L CA 0.332 55.122 54.840 -0.084 0.000 0.855 250 L CB 0.379 42.345 42.059 -0.155 0.000 1.114 250 L HN 0.264 nan 8.230 nan 0.000 0.485 251 R N 1.951 122.531 120.500 0.133 0.000 2.856 251 R HA 0.303 4.657 4.340 0.022 0.000 0.258 251 R C 1.143 177.486 176.300 0.073 0.000 1.066 251 R CA -0.843 55.322 56.100 0.108 0.000 1.045 251 R CB 1.449 31.828 30.300 0.132 0.000 1.178 251 R HN 0.413 nan 8.270 nan 0.000 0.499 252 K N 0.672 121.107 120.400 0.059 0.000 2.211 252 K HA -0.117 4.216 4.320 0.022 0.000 0.204 252 K C 1.105 177.733 176.600 0.048 0.000 1.047 252 K CA 1.873 58.186 56.287 0.043 0.000 0.935 252 K CB -0.549 31.974 32.500 0.038 0.000 0.728 252 K HN 0.739 nan 8.250 nan 0.000 0.452 253 D N -0.326 120.111 120.400 0.063 0.000 2.339 253 D HA -0.031 4.622 4.640 0.022 0.000 0.217 253 D C -0.087 176.268 176.300 0.091 0.000 1.050 253 D CA -0.011 54.026 54.000 0.063 0.000 0.856 253 D CB -0.203 40.628 40.800 0.051 0.000 0.922 253 D HN 0.176 nan 8.370 nan 0.000 0.518 254 D N 1.321 121.794 120.400 0.122 0.000 2.399 254 D HA 0.037 4.690 4.640 0.022 0.000 0.241 254 D C 0.845 177.213 176.300 0.114 0.000 1.133 254 D CA 0.649 54.764 54.000 0.193 0.000 0.890 254 D CB 1.522 42.436 40.800 0.190 0.000 1.201 254 D HN 0.162 nan 8.370 nan 0.000 0.432 255 T N -0.386 114.263 114.554 0.159 0.000 3.266 255 T HA 0.383 4.746 4.350 0.022 0.000 0.278 255 T C 0.441 175.066 174.700 -0.124 0.000 1.010 255 T CA -0.480 61.648 62.100 0.047 0.000 0.909 255 T CB -0.159 68.779 68.868 0.117 0.000 1.122 255 T HN 0.274 nan 8.240 nan 0.000 0.536 256 I N 1.761 122.149 120.570 -0.303 0.000 2.646 256 I HA 0.581 4.764 4.170 0.022 0.000 0.299 256 I C -2.586 173.362 176.117 -0.282 0.000 1.036 256 I CA -2.915 58.105 61.300 -0.468 0.000 1.074 256 I CB 2.440 39.852 38.000 -0.980 0.000 1.258 256 I HN -0.047 nan 8.210 nan 0.000 0.430 257 P HA 0.246 nan 4.420 nan 0.000 0.274 257 P C -0.163 177.027 177.300 -0.184 0.000 1.231 257 P CA -0.347 62.652 63.100 -0.169 0.000 0.790 257 P CB 1.085 32.699 31.700 -0.142 0.000 0.951 258 A N 2.572 125.303 122.820 -0.150 0.000 1.969 258 A HA -0.003 4.331 4.320 0.022 0.000 0.218 258 A C 0.951 178.451 177.584 -0.140 0.000 1.169 258 A CA 1.246 53.193 52.037 -0.150 0.000 0.635 258 A CB -0.515 18.416 19.000 -0.114 0.000 0.810 258 A HN 0.463 nan 8.150 nan 0.000 0.445 259 I N 0.568 121.064 120.570 -0.125 0.000 2.362 259 I HA 0.399 4.582 4.170 0.022 0.000 0.289 259 I C -0.885 175.149 176.117 -0.138 0.000 0.994 259 I CA -0.500 60.731 61.300 -0.116 0.000 1.158 259 I CB 1.175 39.119 38.000 -0.093 0.000 1.315 259 I HN 0.076 nan 8.210 nan 0.000 0.451 260 I N 5.381 125.861 120.570 -0.150 0.000 2.339 260 I HA 0.270 4.453 4.170 0.022 0.000 0.290 260 I C 0.043 176.000 176.117 -0.266 0.000 0.994 260 I CA -0.027 61.146 61.300 -0.211 0.000 1.191 260 I CB 1.396 39.276 38.000 -0.199 0.000 1.343 260 I HN 0.484 nan 8.210 nan 0.000 0.458 261 S N 5.083 120.595 115.700 -0.314 0.000 2.482 261 S HA 0.534 5.017 4.470 0.022 0.000 0.303 261 S C -0.712 173.652 174.600 -0.394 0.000 1.091 261 S CA -0.772 57.269 58.200 -0.265 0.000 1.057 261 S CB 1.111 64.231 63.200 -0.134 0.000 1.031 261 S HN 0.426 nan 8.310 nan 0.000 0.485 262 H N 1.349 120.406 119.070 -0.022 0.000 2.466 262 H HA 0.721 5.295 4.556 0.030 0.000 0.338 262 H C 0.106 175.426 175.328 -0.013 0.000 1.091 262 H CA -0.145 55.894 56.048 -0.017 0.000 1.207 262 H CB 1.408 31.163 29.762 -0.012 0.000 1.466 262 H HN 0.902 nan 8.280 nan 0.000 0.493 263 D N 0.000 120.456 120.400 0.093 0.000 6.856 263 D HA 0.000 4.653 4.640 0.022 0.000 0.175 263 D CA 0.000 54.030 54.000 0.050 0.000 0.868 263 D CB 0.000 40.811 40.800 0.019 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683