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 1c24_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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 I N 2.536 123.125 120.570 0.032 0.000 2.436 3 I HA 0.295 4.479 4.170 0.024 0.000 0.289 3 I C 0.998 177.148 176.117 0.055 0.000 1.083 3 I CA 0.113 61.439 61.300 0.045 0.000 1.372 3 I CB 1.070 39.089 38.000 0.033 0.000 1.408 3 I HN 0.638 nan 8.210 nan 0.000 0.516 4 S N 8.029 123.772 115.700 0.072 0.000 2.545 4 S HA 0.437 4.922 4.470 0.024 0.000 0.275 4 S C -0.337 174.316 174.600 0.088 0.000 1.299 4 S CA -0.788 57.458 58.200 0.078 0.000 1.048 4 S CB 0.860 64.113 63.200 0.088 0.000 0.938 4 S HN 0.384 nan 8.310 nan 0.000 0.496 5 I N 2.832 123.449 120.570 0.078 0.000 2.336 5 I HA 0.391 4.575 4.170 0.024 0.000 0.292 5 I C 0.170 176.337 176.117 0.083 0.000 0.991 5 I CA -0.740 60.607 61.300 0.077 0.000 1.227 5 I CB 1.142 39.178 38.000 0.059 0.000 1.366 5 I HN 0.648 nan 8.210 nan 0.000 0.466 6 K N 3.872 124.324 120.400 0.087 0.000 2.218 6 K HA 0.313 4.648 4.320 0.024 0.000 0.276 6 K C 0.563 177.196 176.600 0.055 0.000 1.022 6 K CA -0.275 56.066 56.287 0.089 0.000 0.946 6 K CB 0.717 33.272 32.500 0.091 0.000 1.000 6 K HN 0.758 nan 8.250 nan 0.000 0.468 7 T N -0.488 114.097 114.554 0.051 0.000 2.788 7 T HA 0.253 4.617 4.350 0.024 0.000 0.280 7 T C -1.717 172.981 174.700 -0.004 0.000 0.984 7 T CA -1.711 60.404 62.100 0.026 0.000 0.972 7 T CB 0.810 69.697 68.868 0.032 0.000 1.039 7 T HN 0.249 nan 8.240 nan 0.000 0.530 8 P HA -0.039 nan 4.420 nan 0.000 0.216 8 P C 1.130 178.396 177.300 -0.058 0.000 1.150 8 P CA 1.038 64.119 63.100 -0.031 0.000 0.837 8 P CB 0.017 31.704 31.700 -0.022 0.000 0.786 9 E N -0.473 119.697 120.200 -0.051 0.000 2.106 9 E HA -0.141 4.224 4.350 0.024 0.000 0.192 9 E C 1.734 178.233 176.600 -0.168 0.000 0.984 9 E CA 1.027 57.380 56.400 -0.078 0.000 0.806 9 E CB -1.042 28.636 29.700 -0.036 0.000 0.750 9 E HN 0.256 nan 8.360 nan 0.000 0.458 10 D N 0.281 120.592 120.400 -0.150 0.000 2.117 10 D HA -0.115 4.539 4.640 0.024 0.000 0.197 10 D C 1.962 178.007 176.300 -0.426 0.000 0.987 10 D CA 0.816 54.618 54.000 -0.330 0.000 0.829 10 D CB -0.198 40.599 40.800 -0.005 0.000 0.961 10 D HN 0.192 nan 8.370 nan 0.000 0.460 11 I N 0.913 121.364 120.570 -0.199 0.000 2.286 11 I HA -0.220 3.964 4.170 0.024 0.000 0.248 11 I C 2.373 178.382 176.117 -0.181 0.000 1.115 11 I CA 0.906 62.114 61.300 -0.153 0.000 1.392 11 I CB -0.060 37.892 38.000 -0.079 0.000 1.065 11 I HN -0.113 nan 8.210 nan 0.000 0.418 12 E N 1.318 121.409 120.200 -0.182 0.000 2.110 12 E HA -0.205 4.159 4.350 0.024 0.000 0.193 12 E C 2.083 178.567 176.600 -0.193 0.000 0.988 12 E CA 1.374 57.682 56.400 -0.153 0.000 0.804 12 E CB -0.036 29.591 29.700 -0.121 0.000 0.745 12 E HN 0.406 nan 8.360 nan 0.000 0.458 13 K N -0.449 119.747 120.400 -0.339 0.000 2.155 13 K HA 0.015 4.350 4.320 0.024 0.000 0.203 13 K C 2.181 178.608 176.600 -0.290 0.000 1.052 13 K CA 0.997 57.056 56.287 -0.381 0.000 0.948 13 K CB -0.055 32.018 32.500 -0.711 0.000 0.728 13 K HN 0.174 nan 8.250 nan 0.000 0.448 14 M N 0.123 119.534 119.600 -0.316 0.000 2.254 14 M HA -0.095 4.400 4.480 0.024 0.000 0.265 14 M C 1.923 178.191 176.300 -0.053 0.000 1.066 14 M CA 1.383 56.623 55.300 -0.100 0.000 1.123 14 M CB -0.431 32.138 32.600 -0.052 0.000 1.388 14 M HN 0.094 nan 8.290 nan 0.000 0.425 15 R N 0.090 120.541 120.500 -0.081 0.000 2.096 15 R HA -0.078 4.276 4.340 0.024 0.000 0.235 15 R C 2.266 178.547 176.300 -0.033 0.000 1.127 15 R CA 1.117 57.186 56.100 -0.053 0.000 0.968 15 R CB -0.466 29.797 30.300 -0.060 0.000 0.861 15 R HN 0.220 nan 8.270 nan 0.000 0.440 16 V N 0.821 120.711 119.914 -0.040 0.000 2.307 16 V HA -0.199 3.935 4.120 0.024 0.000 0.245 16 V C 2.434 178.530 176.094 0.004 0.000 1.045 16 V CA 1.932 64.221 62.300 -0.017 0.000 1.024 16 V CB -0.659 31.150 31.823 -0.023 0.000 0.651 16 V HN 0.384 nan 8.190 nan 0.000 0.449 17 A N 0.512 123.339 122.820 0.012 0.000 1.933 17 A HA -0.096 4.238 4.320 0.024 0.000 0.218 17 A C 2.381 179.987 177.584 0.036 0.000 1.175 17 A CA 1.965 54.020 52.037 0.030 0.000 0.628 17 A CB -1.149 17.889 19.000 0.062 0.000 0.814 17 A HN 0.536 nan 8.150 nan 0.000 0.444 18 G N -0.807 108.013 108.800 0.034 0.000 2.402 18 G HA2 -0.206 3.768 3.960 0.024 0.000 0.216 18 G HA3 -0.206 3.768 3.960 0.024 0.000 0.216 18 G C 1.709 176.637 174.900 0.047 0.000 1.162 18 G CA 1.089 46.215 45.100 0.043 0.000 0.777 18 G HN 0.447 nan 8.290 nan 0.000 0.539 19 R N 0.441 120.960 120.500 0.033 0.000 2.092 19 R HA 0.163 4.517 4.340 0.024 0.000 0.231 19 R C 2.584 178.920 176.300 0.060 0.000 1.119 19 R CA 0.827 56.951 56.100 0.040 0.000 0.970 19 R CB -0.866 29.449 30.300 0.025 0.000 0.864 19 R HN 0.413 nan 8.270 nan 0.000 0.440 20 L N -0.436 120.820 121.223 0.054 0.000 2.017 20 L HA -0.130 4.224 4.340 0.024 0.000 0.208 20 L C 2.401 179.325 176.870 0.089 0.000 1.073 20 L CA 1.535 56.417 54.840 0.071 0.000 0.745 20 L CB -0.711 41.374 42.059 0.042 0.000 0.894 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 A N 0.002 122.864 122.820 0.070 0.000 1.902 21 A HA -0.158 4.177 4.320 0.024 0.000 0.217 21 A C 2.525 180.163 177.584 0.091 0.000 1.181 21 A CA 1.702 53.783 52.037 0.073 0.000 0.623 21 A CB -0.653 18.384 19.000 0.062 0.000 0.818 21 A HN 0.412 nan 8.150 nan 0.000 0.443 22 A N -0.455 122.423 122.820 0.097 0.000 1.933 22 A HA -0.182 4.152 4.320 0.024 0.000 0.218 22 A C 2.009 179.651 177.584 0.097 0.000 1.175 22 A CA 1.753 53.854 52.037 0.107 0.000 0.628 22 A CB -0.519 18.545 19.000 0.108 0.000 0.814 22 A HN 0.664 nan 8.150 nan 0.000 0.444 23 E N -0.168 120.092 120.200 0.100 0.000 2.153 23 E HA -0.121 4.244 4.350 0.024 0.000 0.194 23 E C 1.773 178.407 176.600 0.056 0.000 0.988 23 E CA 1.203 57.664 56.400 0.103 0.000 0.811 23 E CB -0.096 29.700 29.700 0.159 0.000 0.746 23 E HN 0.357 nan 8.360 nan 0.000 0.466 24 V N 1.220 121.180 119.914 0.078 0.000 2.343 24 V HA -0.263 3.871 4.120 0.024 0.000 0.247 24 V C 2.359 178.449 176.094 -0.006 0.000 1.051 24 V CA 1.380 63.679 62.300 -0.002 0.000 1.036 24 V CB -0.384 31.483 31.823 0.073 0.000 0.654 24 V HN 0.356 nan 8.190 nan 0.000 0.451 25 L N -0.416 120.854 121.223 0.078 0.000 2.093 25 L HA -0.177 4.177 4.340 0.024 0.000 0.208 25 L C 2.541 179.519 176.870 0.180 0.000 1.085 25 L CA 1.611 56.552 54.840 0.168 0.000 0.755 25 L CB -0.619 41.539 42.059 0.165 0.000 0.904 25 L HN 0.396 nan 8.230 nan 0.000 0.435 26 E N -0.349 119.910 120.200 0.098 0.000 2.072 26 E HA -0.233 4.131 4.350 0.024 0.000 0.191 26 E C 2.228 178.853 176.600 0.042 0.000 0.985 26 E CA 0.979 57.429 56.400 0.084 0.000 0.801 26 E CB -0.122 29.613 29.700 0.058 0.000 0.750 26 E HN 0.344 nan 8.360 nan 0.000 0.452 27 M N 0.884 120.456 119.600 -0.047 0.000 2.117 27 M HA -0.141 4.353 4.480 0.024 0.000 0.262 27 M C 2.202 178.492 176.300 -0.017 0.000 1.065 27 M CA 1.310 56.530 55.300 -0.133 0.000 1.114 27 M CB -0.204 32.102 32.600 -0.490 0.000 1.361 27 M HN 0.147 nan 8.290 nan 0.000 0.408 28 I N 1.049 121.614 120.570 -0.007 0.000 2.676 28 I HA -0.187 3.997 4.170 0.024 0.000 0.259 28 I C 2.126 178.258 176.117 0.025 0.000 1.194 28 I CA 1.096 62.422 61.300 0.045 0.000 1.473 28 I CB -0.517 37.422 38.000 -0.102 0.000 1.096 28 I HN 0.434 nan 8.210 nan 0.000 0.443 29 E N 1.178 121.392 120.200 0.022 0.000 2.086 29 E HA -0.260 4.104 4.350 0.024 0.000 0.205 29 E C -0.678 175.888 176.600 -0.056 0.000 1.027 29 E CA 2.205 58.623 56.400 0.031 0.000 0.830 29 E CB -0.917 28.910 29.700 0.213 0.000 0.751 29 E HN 0.359 nan 8.360 nan 0.000 0.456 30 P HA -0.143 nan 4.420 nan 0.000 0.225 30 P C 0.315 177.431 177.300 -0.306 0.000 1.148 30 P CA 1.298 64.251 63.100 -0.244 0.000 0.779 30 P CB -0.218 31.256 31.700 -0.377 0.000 0.780 31 Y N -1.107 119.121 120.300 -0.119 0.000 2.511 31 Y HA 0.059 4.623 4.550 0.023 0.000 0.279 31 Y C 1.180 176.995 175.900 -0.143 0.000 1.157 31 Y CA -0.170 57.858 58.100 -0.119 0.000 1.300 31 Y CB -0.186 38.197 38.460 -0.129 0.000 1.052 31 Y HN -0.328 nan 8.280 nan 0.000 0.529 32 V N 4.244 124.121 119.914 -0.061 0.000 2.326 32 V HA 0.087 4.221 4.120 0.024 0.000 0.249 32 V C -0.080 175.981 176.094 -0.054 0.000 1.114 32 V CA -0.143 62.082 62.300 -0.125 0.000 1.028 32 V CB -1.162 30.474 31.823 -0.312 0.000 1.170 32 V HN 0.225 nan 8.190 nan 0.000 0.494 33 K N 4.325 124.708 120.400 -0.028 0.000 2.509 33 K HA 0.702 5.036 4.320 0.024 0.000 0.266 33 K C -3.281 173.314 176.600 -0.009 0.000 0.987 33 K CA -2.399 53.880 56.287 -0.014 0.000 0.868 33 K CB 1.682 34.173 32.500 -0.015 0.000 1.421 33 K HN 0.046 nan 8.250 nan 0.000 0.444 34 P HA 0.010 nan 4.420 nan 0.000 0.265 34 P C 0.587 177.885 177.300 -0.003 0.000 1.193 34 P CA 1.210 64.308 63.100 -0.003 0.000 0.765 34 P CB 0.456 32.155 31.700 -0.000 0.000 0.823 35 G N 1.144 109.941 108.800 -0.004 0.000 2.213 35 G HA2 -0.201 3.773 3.960 0.024 0.000 0.236 35 G HA3 -0.201 3.773 3.960 0.024 0.000 0.236 35 G C 0.102 174.999 174.900 -0.004 0.000 0.991 35 G CA 0.092 45.191 45.100 -0.003 0.000 0.629 35 G HN 0.710 nan 8.290 nan 0.000 0.517 36 V N 0.615 120.525 119.914 -0.006 0.000 2.686 36 V HA 0.838 4.972 4.120 0.024 0.000 0.295 36 V C 0.656 176.739 176.094 -0.019 0.000 1.057 36 V CA 0.107 62.401 62.300 -0.009 0.000 1.012 36 V CB 1.480 33.299 31.823 -0.006 0.000 1.006 36 V HN 1.424 nan 8.190 nan 0.000 0.477 37 S N 2.023 117.709 115.700 -0.024 0.000 2.646 37 S HA 0.334 4.818 4.470 0.024 0.000 0.276 37 S C 1.212 175.789 174.600 -0.037 0.000 1.222 37 S CA 0.116 58.300 58.200 -0.026 0.000 1.014 37 S CB 1.206 64.391 63.200 -0.025 0.000 0.991 37 S HN 1.335 nan 8.310 nan 0.000 0.533 38 T N -1.434 113.100 114.554 -0.032 0.000 2.951 38 T HA 0.067 4.431 4.350 0.024 0.000 0.268 38 T C 1.931 176.606 174.700 -0.042 0.000 1.073 38 T CA 0.983 63.061 62.100 -0.037 0.000 1.134 38 T CB -1.206 67.650 68.868 -0.021 0.000 0.884 38 T HN 0.823 nan 8.240 nan 0.000 0.479 39 G N 1.427 110.203 108.800 -0.040 0.000 2.418 39 G HA2 -0.145 3.829 3.960 0.024 0.000 0.217 39 G HA3 -0.145 3.829 3.960 0.024 0.000 0.217 39 G C 1.491 176.358 174.900 -0.056 0.000 1.158 39 G CA 0.690 45.763 45.100 -0.045 0.000 0.771 39 G HN 0.615 nan 8.290 nan 0.000 0.545 40 E N 0.012 120.176 120.200 -0.060 0.000 2.106 40 E HA -0.007 4.357 4.350 0.024 0.000 0.192 40 E C 2.561 179.089 176.600 -0.120 0.000 0.984 40 E CA 0.410 56.762 56.400 -0.080 0.000 0.806 40 E CB -0.168 29.491 29.700 -0.069 0.000 0.750 40 E HN 0.380 nan 8.360 nan 0.000 0.458 41 L N 0.816 121.971 121.223 -0.114 0.000 2.046 41 L HA -0.221 4.133 4.340 0.024 0.000 0.208 41 L C 2.341 179.136 176.870 -0.126 0.000 1.077 41 L CA 1.482 56.234 54.840 -0.146 0.000 0.747 41 L CB -0.393 41.589 42.059 -0.127 0.000 0.896 41 L HN 0.159 nan 8.230 nan 0.000 0.432 42 D N -0.000 120.351 120.400 -0.081 0.000 2.123 42 D HA -0.199 4.456 4.640 0.024 0.000 0.196 42 D C 2.329 178.591 176.300 -0.063 0.000 0.992 42 D CA 1.329 55.297 54.000 -0.053 0.000 0.833 42 D CB 0.133 40.914 40.800 -0.032 0.000 0.954 42 D HN 0.091 nan 8.370 nan 0.000 0.455 43 R N -0.223 120.230 120.500 -0.077 0.000 2.081 43 R HA -0.057 4.297 4.340 0.024 0.000 0.235 43 R C 2.562 178.805 176.300 -0.094 0.000 1.131 43 R CA 1.208 57.263 56.100 -0.075 0.000 0.960 43 R CB -0.360 29.896 30.300 -0.073 0.000 0.856 43 R HN 0.357 nan 8.270 nan 0.000 0.436 44 I N 0.101 120.576 120.570 -0.157 0.000 2.226 44 I HA -0.353 3.831 4.170 0.024 0.000 0.245 44 I C 2.447 178.491 176.117 -0.121 0.000 1.100 44 I CA 1.047 62.219 61.300 -0.214 0.000 1.374 44 I CB -0.345 37.379 38.000 -0.460 0.000 1.057 44 I HN 0.256 nan 8.210 nan 0.000 0.413 45 C N 0.258 119.496 119.300 -0.104 0.000 2.432 45 C HA -0.174 4.300 4.460 0.024 0.000 0.277 45 C C 2.731 177.737 174.990 0.027 0.000 1.249 45 C CA 1.151 60.150 59.018 -0.031 0.000 1.725 45 C CB -1.478 26.243 27.740 -0.032 0.000 2.028 45 C HN 0.568 nan 8.230 nan 0.000 0.477 46 N N 0.768 119.465 118.700 -0.005 0.000 2.120 46 N HA -0.162 4.592 4.740 0.024 0.000 0.188 46 N C 1.081 176.588 175.510 -0.005 0.000 1.024 46 N CA 1.606 54.654 53.050 -0.003 0.000 0.852 46 N CB -0.253 38.225 38.487 -0.015 0.000 1.003 46 N HN 0.469 nan 8.380 nan 0.000 0.424 47 D N -0.215 120.181 120.400 -0.007 0.000 2.117 47 D HA -0.162 4.493 4.640 0.024 0.000 0.197 47 D C 1.621 177.916 176.300 -0.007 0.000 0.987 47 D CA 0.812 54.803 54.000 -0.014 0.000 0.829 47 D CB -0.557 40.233 40.800 -0.017 0.000 0.961 47 D HN 0.407 nan 8.370 nan 0.000 0.460 48 Y N 1.064 121.312 120.300 -0.087 0.000 2.114 48 Y HA -0.169 4.395 4.550 0.023 0.000 0.284 48 Y C 2.301 178.144 175.900 -0.095 0.000 1.143 48 Y CA 1.302 59.353 58.100 -0.082 0.000 1.135 48 Y CB -0.210 38.214 38.460 -0.060 0.000 0.980 48 Y HN -0.117 nan 8.280 nan 0.000 0.499 49 I N -1.108 119.476 120.570 0.022 0.000 2.127 49 I HA -0.363 3.821 4.170 0.024 0.000 0.241 49 I C 2.173 178.198 176.117 -0.152 0.000 1.075 49 I CA 1.551 62.818 61.300 -0.055 0.000 1.334 49 I CB -0.551 37.451 38.000 0.002 0.000 1.040 49 I HN 0.111 nan 8.210 nan 0.000 0.405 50 V N 0.907 120.745 119.914 -0.127 0.000 2.323 50 V HA -0.187 3.947 4.120 0.024 0.000 0.244 50 V C 1.987 177.935 176.094 -0.243 0.000 1.041 50 V CA 1.848 64.067 62.300 -0.135 0.000 1.025 50 V CB -0.655 31.123 31.823 -0.075 0.000 0.656 50 V HN 0.434 nan 8.190 nan 0.000 0.451 51 N N -0.527 118.014 118.700 -0.264 0.000 2.368 51 N HA -0.043 4.711 4.740 0.024 0.000 0.176 51 N C 1.736 176.899 175.510 -0.579 0.000 1.021 51 N CA 0.827 53.681 53.050 -0.326 0.000 0.888 51 N CB 0.055 38.445 38.487 -0.161 0.000 0.995 51 N HN 0.501 nan 8.380 nan 0.000 0.437 52 E N 0.983 120.827 120.200 -0.593 0.000 2.110 52 E HA 0.071 4.435 4.350 0.024 0.000 0.193 52 E C 1.679 177.878 176.600 -0.669 0.000 0.950 52 E CA 0.410 56.428 56.400 -0.637 0.000 0.840 52 E CB -0.174 29.063 29.700 -0.771 0.000 0.809 52 E HN 0.372 nan 8.360 nan 0.000 0.465 53 Q N 0.153 119.586 119.800 -0.612 0.000 2.369 53 Q HA -0.046 4.308 4.340 0.024 0.000 0.206 53 Q C -0.318 175.584 176.000 -0.164 0.000 0.963 53 Q CA 0.395 56.003 55.803 -0.325 0.000 0.894 53 Q CB 0.020 28.618 28.738 -0.234 0.000 0.965 53 Q HN 0.365 nan 8.270 nan 0.000 0.475 54 H N -1.980 117.016 119.070 -0.124 0.000 2.839 54 H HA -0.165 4.405 4.556 0.023 0.000 0.298 54 H C -0.111 175.177 175.328 -0.066 0.000 1.224 54 H CA 0.688 56.687 56.048 -0.081 0.000 1.144 54 H CB -1.774 27.949 29.762 -0.066 0.000 1.372 54 H HN 0.403 nan 8.280 nan 0.000 0.408 55 A N -0.374 122.428 122.820 -0.030 0.000 2.616 55 A HA 0.863 5.197 4.320 0.024 0.000 0.253 55 A C -0.107 177.449 177.584 -0.047 0.000 1.239 55 A CA -0.013 52.005 52.037 -0.032 0.000 0.914 55 A CB 2.211 21.186 19.000 -0.041 0.000 1.454 55 A HN 0.126 nan 8.150 nan 0.000 0.460 56 V N -0.447 119.429 119.914 -0.064 0.000 2.971 56 V HA 0.550 4.684 4.120 0.024 0.000 0.309 56 V C -0.040 176.002 176.094 -0.088 0.000 1.130 56 V CA -0.205 62.055 62.300 -0.066 0.000 0.964 56 V CB 2.230 34.016 31.823 -0.062 0.000 1.029 56 V HN 1.147 nan 8.190 nan 0.000 0.427 57 S N 3.774 119.435 115.700 -0.065 0.000 2.523 57 S HA 0.485 4.969 4.470 0.024 0.000 0.275 57 S C 1.138 175.674 174.600 -0.106 0.000 1.281 57 S CA 0.242 58.396 58.200 -0.075 0.000 1.050 57 S CB 1.491 64.674 63.200 -0.028 0.000 0.937 57 S HN 1.250 nan 8.310 nan 0.000 0.492 58 A N 3.856 126.551 122.820 -0.208 0.000 2.119 58 A HA 0.065 4.399 4.320 0.024 0.000 0.216 58 A C 2.002 179.512 177.584 -0.123 0.000 1.152 58 A CA 0.815 52.688 52.037 -0.275 0.000 0.708 58 A CB -0.963 17.645 19.000 -0.654 0.000 0.805 58 A HN 0.953 nan 8.150 nan 0.000 0.460 59 C N -1.249 118.014 119.300 -0.062 0.000 2.475 59 C HA 0.170 4.644 4.460 0.024 0.000 0.279 59 C C 1.096 176.211 174.990 0.209 0.000 1.322 59 C CA -0.526 58.516 59.018 0.041 0.000 1.734 59 C CB -1.423 26.244 27.740 -0.122 0.000 2.005 59 C HN 0.546 nan 8.230 nan 0.000 0.495 60 L N 2.187 123.507 121.223 0.161 0.000 2.698 60 L HA 0.386 4.740 4.340 0.024 0.000 0.272 60 L C 1.222 178.189 176.870 0.163 0.000 1.154 60 L CA 1.440 56.374 54.840 0.156 0.000 0.964 60 L CB -0.749 41.355 42.059 0.076 0.000 1.272 60 L HN 0.592 nan 8.230 nan 0.000 0.483 61 G N 3.457 112.369 108.800 0.186 0.000 2.195 61 G HA2 -0.352 3.622 3.960 0.024 0.000 0.246 61 G HA3 -0.352 3.622 3.960 0.024 0.000 0.246 61 G C 0.177 175.216 174.900 0.231 0.000 0.984 61 G CA 0.191 45.391 45.100 0.167 0.000 0.633 61 G HN 0.695 nan 8.290 nan 0.000 0.525 62 Y N 3.255 123.661 120.300 0.175 0.000 2.713 62 Y HA 0.344 4.908 4.550 0.023 0.000 0.341 62 Y C 1.550 177.647 175.900 0.328 0.000 1.167 62 Y CA 0.783 59.001 58.100 0.196 0.000 1.503 62 Y CB -0.383 38.253 38.460 0.294 0.000 1.199 62 Y HN 0.472 nan 8.280 nan 0.000 0.525 63 H N 3.477 122.515 119.070 -0.052 0.000 2.884 63 H HA -0.229 4.341 4.556 0.024 0.000 0.289 63 H C 1.434 176.938 175.328 0.293 0.000 1.142 63 H CA 1.210 57.287 56.048 0.049 0.000 1.158 63 H CB -1.417 28.347 29.762 0.002 0.000 1.325 63 H HN 1.138 nan 8.280 nan 0.000 0.366 64 G N -0.713 108.269 108.800 0.304 0.000 2.176 64 G HA2 -0.361 3.613 3.960 0.024 0.000 0.253 64 G HA3 -0.361 3.613 3.960 0.024 0.000 0.253 64 G C 0.069 175.148 174.900 0.298 0.000 0.979 64 G CA 0.236 45.504 45.100 0.280 0.000 0.641 64 G HN 0.622 nan 8.290 nan 0.000 0.530 65 Y N 2.554 122.953 120.300 0.164 0.000 2.717 65 Y HA 0.336 4.901 4.550 0.025 0.000 0.330 65 Y C -0.521 175.306 175.900 -0.122 0.000 1.217 65 Y CA -0.270 57.685 58.100 -0.241 0.000 1.506 65 Y CB 1.077 39.198 38.460 -0.564 0.000 1.268 65 Y HN 0.079 nan 8.280 nan 0.000 0.561 66 P HA 0.024 nan 4.420 nan 0.000 0.251 66 P C -0.493 176.612 177.300 -0.325 0.000 1.223 66 P CA 0.886 63.771 63.100 -0.359 0.000 0.796 66 P CB 0.618 32.128 31.700 -0.316 0.000 1.068 67 K N -1.063 119.043 120.400 -0.489 0.000 2.279 67 K HA 0.432 4.766 4.320 0.024 0.000 0.238 67 K C 1.086 177.779 176.600 0.155 0.000 1.084 67 K CA -0.681 55.527 56.287 -0.132 0.000 0.885 67 K CB 0.718 33.119 32.500 -0.164 0.000 1.319 67 K HN -0.321 nan 8.250 nan 0.000 0.494 68 S N -0.265 115.500 115.700 0.108 0.000 2.458 68 S HA 0.033 4.517 4.470 0.024 0.000 0.223 68 S C 0.865 175.518 174.600 0.089 0.000 1.019 68 S CA 0.030 58.285 58.200 0.092 0.000 0.937 68 S CB 0.138 63.357 63.200 0.032 0.000 0.788 68 S HN 0.473 nan 8.310 nan 0.000 0.511 69 V N -2.235 117.747 119.914 0.114 0.000 3.167 69 V HA 0.681 4.815 4.120 0.024 0.000 0.310 69 V C -1.086 175.071 176.094 0.105 0.000 1.207 69 V CA -1.385 60.953 62.300 0.063 0.000 1.059 69 V CB 1.329 33.175 31.823 0.038 0.000 1.079 69 V HN 0.071 nan 8.190 nan 0.000 0.446 70 C N 1.692 121.021 119.300 0.048 0.000 2.351 70 C HA 0.770 5.244 4.460 0.024 0.000 0.326 70 C C -0.074 174.964 174.990 0.080 0.000 1.272 70 C CA -0.341 58.730 59.018 0.088 0.000 1.650 70 C CB -0.133 27.644 27.740 0.062 0.000 2.257 70 C HN 0.736 nan 8.230 nan 0.000 0.505 71 I N 3.006 123.625 120.570 0.082 0.000 2.439 71 I HA 0.299 4.483 4.170 0.024 0.000 0.285 71 I C -0.297 175.845 176.117 0.042 0.000 1.021 71 I CA 0.261 61.590 61.300 0.048 0.000 1.091 71 I CB 1.448 39.462 38.000 0.024 0.000 1.242 71 I HN 0.595 nan 8.210 nan 0.000 0.439 72 S N 7.232 122.947 115.700 0.025 0.000 2.530 72 S HA 0.599 5.083 4.470 0.024 0.000 0.322 72 S C -0.286 174.310 174.600 -0.006 0.000 1.085 72 S CA -0.514 57.691 58.200 0.007 0.000 1.096 72 S CB 1.127 64.317 63.200 -0.017 0.000 0.988 72 S HN 0.356 nan 8.310 nan 0.000 0.466 73 I N 3.597 124.165 120.570 -0.003 0.000 2.353 73 I HA 0.295 4.479 4.170 0.024 0.000 0.293 73 I C 0.757 176.864 176.117 -0.017 0.000 0.992 73 I CA -0.503 60.792 61.300 -0.007 0.000 1.268 73 I CB 0.684 38.683 38.000 -0.002 0.000 1.387 73 I HN 0.581 nan 8.210 nan 0.000 0.478 74 N N 4.086 122.772 118.700 -0.023 0.000 1.414 74 N HA -0.319 4.435 4.740 0.024 0.000 0.142 74 N C 1.380 176.867 175.510 -0.040 0.000 0.587 74 N CA 2.056 55.088 53.050 -0.031 0.000 1.068 74 N CB -0.742 37.733 38.487 -0.020 0.000 1.317 74 N HN 0.834 nan 8.380 nan 0.000 0.463 75 E N 2.716 122.897 120.200 -0.031 0.000 2.472 75 E HA -0.018 4.346 4.350 0.024 0.000 0.200 75 E C 0.268 176.848 176.600 -0.034 0.000 1.046 75 E CA 0.476 56.856 56.400 -0.033 0.000 0.871 75 E CB -0.307 29.380 29.700 -0.022 0.000 0.806 75 E HN 0.374 nan 8.360 nan 0.000 0.533 76 V N 2.319 122.215 119.914 -0.031 0.000 2.521 76 V HA -0.046 4.088 4.120 0.024 0.000 0.286 76 V C 1.676 177.732 176.094 -0.063 0.000 1.034 76 V CA -0.155 62.125 62.300 -0.033 0.000 1.045 76 V CB 1.404 33.218 31.823 -0.014 0.000 0.974 76 V HN 0.019 nan 8.190 nan 0.000 0.480 77 V N 4.178 124.037 119.914 -0.091 0.000 2.302 77 V HA -0.049 4.085 4.120 0.024 0.000 0.243 77 V C 0.818 176.797 176.094 -0.191 0.000 1.036 77 V CA 1.659 63.880 62.300 -0.132 0.000 1.020 77 V CB 0.046 31.786 31.823 -0.139 0.000 0.657 77 V HN 1.093 nan 8.190 nan 0.000 0.453 78 C N -3.149 115.992 119.300 -0.265 0.000 3.295 78 C HA 0.553 5.027 4.460 0.024 0.000 0.341 78 C C 0.334 175.179 174.990 -0.241 0.000 1.418 78 C CA -0.533 58.276 59.018 -0.349 0.000 1.240 78 C CB 0.779 28.088 27.740 -0.717 0.000 1.562 78 C HN 0.734 nan 8.230 nan 0.000 0.457 79 H N -0.841 118.213 119.070 -0.027 0.000 2.958 79 H HA -0.129 4.441 4.556 0.024 0.000 0.274 79 H C 0.960 176.373 175.328 0.141 0.000 1.184 79 H CA 0.526 56.615 56.048 0.068 0.000 1.143 79 H CB -1.418 28.462 29.762 0.197 0.000 1.297 79 H HN 1.256 nan 8.280 nan 0.000 0.356 80 G N 0.902 109.812 108.800 0.184 0.000 2.380 80 G HA2 0.348 4.322 3.960 0.024 0.000 0.242 80 G HA3 0.348 4.322 3.960 0.024 0.000 0.242 80 G C 0.301 175.303 174.900 0.170 0.000 1.298 80 G CA -0.312 44.876 45.100 0.145 0.000 0.878 80 G HN 0.339 nan 8.290 nan 0.000 0.542 81 I N 4.014 124.662 120.570 0.130 0.000 2.342 81 I HA 0.170 4.354 4.170 0.024 0.000 0.291 81 I C -1.790 174.333 176.117 0.009 0.000 1.010 81 I CA -1.858 59.471 61.300 0.049 0.000 1.308 81 I CB 1.730 39.701 38.000 -0.050 0.000 1.400 81 I HN 0.269 nan 8.210 nan 0.000 0.488 82 P HA 0.079 nan 4.420 nan 0.000 0.268 82 P C -1.089 176.189 177.300 -0.037 0.000 1.208 82 P CA 0.140 63.231 63.100 -0.015 0.000 0.777 82 P CB 0.504 32.194 31.700 -0.017 0.000 0.875 83 D N 0.275 120.657 120.400 -0.029 0.000 2.886 83 D HA 0.095 4.749 4.640 0.024 0.000 0.216 83 D C -0.083 176.201 176.300 -0.026 0.000 1.256 83 D CA -0.406 53.576 54.000 -0.030 0.000 0.844 83 D CB 0.868 41.656 40.800 -0.020 0.000 1.669 83 D HN 0.052 nan 8.370 nan 0.000 0.513 84 D N 1.988 122.371 120.400 -0.027 0.000 2.310 84 D HA -0.005 4.649 4.640 0.024 0.000 0.212 84 D C 1.456 177.745 176.300 -0.019 0.000 0.965 84 D CA 1.026 55.011 54.000 -0.025 0.000 0.879 84 D CB 0.179 40.964 40.800 -0.025 0.000 0.921 84 D HN 0.467 nan 8.370 nan 0.000 0.510 85 A N 0.064 122.874 122.820 -0.016 0.000 2.178 85 A HA -0.024 4.310 4.320 0.024 0.000 0.211 85 A C 1.352 178.931 177.584 -0.009 0.000 1.157 85 A CA 0.035 52.066 52.037 -0.011 0.000 0.780 85 A CB 0.232 19.227 19.000 -0.009 0.000 0.828 85 A HN -0.028 nan 8.150 nan 0.000 0.476 86 K N 0.752 121.146 120.400 -0.010 0.000 2.250 86 K HA 0.521 4.855 4.320 0.024 0.000 0.280 86 K C -0.971 175.622 176.600 -0.011 0.000 1.098 86 K CA -0.107 56.175 56.287 -0.008 0.000 0.916 86 K CB -0.225 32.272 32.500 -0.005 0.000 1.209 86 K HN 0.278 nan 8.250 nan 0.000 0.461 87 L N 5.251 126.469 121.223 -0.009 0.000 2.325 87 L HA 0.576 4.930 4.340 0.024 0.000 0.279 87 L C 0.556 177.421 176.870 -0.008 0.000 1.054 87 L CA -0.934 53.901 54.840 -0.010 0.000 0.804 87 L CB 0.931 42.986 42.059 -0.008 0.000 1.200 87 L HN 0.685 nan 8.230 nan 0.000 0.436 88 L N 1.540 122.756 121.223 -0.011 0.000 2.395 88 L HA 0.470 4.824 4.340 0.024 0.000 0.269 88 L C 0.386 177.253 176.870 -0.004 0.000 1.133 88 L CA -0.361 54.474 54.840 -0.008 0.000 0.812 88 L CB 0.947 42.998 42.059 -0.014 0.000 1.125 88 L HN 0.599 nan 8.230 nan 0.000 0.452 89 K N 0.328 120.727 120.400 -0.001 0.000 2.400 89 K HA 0.265 4.600 4.320 0.024 0.000 0.246 89 K C -1.210 175.392 176.600 0.004 0.000 0.995 89 K CA -1.083 55.204 56.287 0.001 0.000 0.840 89 K CB 2.023 34.524 32.500 0.001 0.000 1.293 89 K HN 0.620 nan 8.250 nan 0.000 0.445 90 D N -0.041 120.362 120.400 0.005 0.000 2.488 90 D HA 0.329 4.983 4.640 0.024 0.000 0.238 90 D C 1.327 177.632 176.300 0.009 0.000 1.138 90 D CA 2.600 56.604 54.000 0.008 0.000 0.873 90 D CB 0.411 41.215 40.800 0.007 0.000 1.183 90 D HN 0.780 nan 8.370 nan 0.000 0.458 91 G N 2.751 111.558 108.800 0.013 0.000 2.241 91 G HA2 -0.265 3.710 3.960 0.024 0.000 0.244 91 G HA3 -0.265 3.710 3.960 0.024 0.000 0.244 91 G C 0.210 175.116 174.900 0.011 0.000 0.998 91 G CA 0.098 45.205 45.100 0.012 0.000 0.621 91 G HN 0.600 nan 8.290 nan 0.000 0.519 92 D N 1.032 121.438 120.400 0.010 0.000 2.400 92 D HA 0.454 5.108 4.640 0.024 0.000 0.238 92 D C 1.178 177.487 176.300 0.015 0.000 1.157 92 D CA 0.640 54.645 54.000 0.008 0.000 0.889 92 D CB 0.690 41.494 40.800 0.007 0.000 1.199 92 D HN 0.824 nan 8.370 nan 0.000 0.436 93 I N -1.265 119.309 120.570 0.005 0.000 2.404 93 I HA 0.602 4.786 4.170 0.024 0.000 0.293 93 I C -0.740 175.382 176.117 0.008 0.000 0.992 93 I CA -0.972 60.332 61.300 0.007 0.000 1.149 93 I CB 1.938 39.926 38.000 -0.019 0.000 1.315 93 I HN -0.002 nan 8.210 nan 0.000 0.446 94 V N 6.044 125.984 119.914 0.042 0.000 2.709 94 V HA 0.457 4.591 4.120 0.024 0.000 0.308 94 V C -1.114 175.024 176.094 0.074 0.000 1.062 94 V CA -0.425 61.904 62.300 0.048 0.000 0.901 94 V CB 1.970 33.827 31.823 0.057 0.000 1.003 94 V HN 0.958 nan 8.190 nan 0.000 0.425 95 N N 6.132 124.840 118.700 0.013 0.000 2.438 95 N HA 0.478 5.232 4.740 0.024 0.000 0.282 95 N C -1.188 174.359 175.510 0.063 0.000 1.037 95 N CA -0.348 52.692 53.050 -0.016 0.000 0.942 95 N CB 1.520 39.952 38.487 -0.091 0.000 1.136 95 N HN 0.716 nan 8.380 nan 0.000 0.481 96 I N 2.104 122.750 120.570 0.128 0.000 2.389 96 I HA 0.159 4.343 4.170 0.024 0.000 0.288 96 I C -0.605 175.563 176.117 0.085 0.000 0.999 96 I CA -0.784 60.591 61.300 0.125 0.000 1.129 96 I CB 1.680 39.788 38.000 0.180 0.000 1.288 96 I HN 0.385 nan 8.210 nan 0.000 0.444 97 D N 6.688 127.127 120.400 0.064 0.000 2.381 97 D HA 0.463 5.117 4.640 0.024 0.000 0.235 97 D C -1.057 175.281 176.300 0.063 0.000 1.068 97 D CA -0.222 53.818 54.000 0.067 0.000 0.832 97 D CB 1.893 42.746 40.800 0.088 0.000 1.101 97 D HN 0.085 nan 8.370 nan 0.000 0.515 98 V N 3.050 123.002 119.914 0.064 0.000 2.628 98 V HA 0.622 4.756 4.120 0.024 0.000 0.306 98 V C 0.077 176.188 176.094 0.029 0.000 1.045 98 V CA -0.572 61.753 62.300 0.042 0.000 0.905 98 V CB 2.182 34.034 31.823 0.049 0.000 0.997 98 V HN 0.638 nan 8.190 nan 0.000 0.436 99 T N 3.306 117.840 114.554 -0.034 0.000 2.965 99 T HA 0.526 4.891 4.350 0.024 0.000 0.306 99 T C -0.683 173.911 174.700 -0.176 0.000 0.991 99 T CA -0.313 61.711 62.100 -0.127 0.000 1.001 99 T CB 1.500 70.178 68.868 -0.317 0.000 0.984 99 T HN 0.334 nan 8.240 nan 0.000 0.446 100 V N 4.517 124.355 119.914 -0.127 0.000 2.667 100 V HA 0.605 4.739 4.120 0.024 0.000 0.308 100 V C -0.247 175.726 176.094 -0.202 0.000 1.048 100 V CA -0.932 61.290 62.300 -0.131 0.000 0.928 100 V CB 1.922 33.715 31.823 -0.050 0.000 1.004 100 V HN 0.773 nan 8.190 nan 0.000 0.444 101 I N 3.646 124.072 120.570 -0.241 0.000 2.378 101 I HA 0.582 4.766 4.170 0.024 0.000 0.291 101 I C -0.501 175.529 176.117 -0.145 0.000 0.992 101 I CA -0.698 60.415 61.300 -0.313 0.000 1.154 101 I CB 1.803 39.537 38.000 -0.443 0.000 1.315 101 I HN 0.471 nan 8.210 nan 0.000 0.448 102 K N 4.997 125.355 120.400 -0.070 0.000 2.535 102 K HA 0.328 4.662 4.320 0.024 0.000 0.250 102 K C -0.722 175.914 176.600 0.059 0.000 0.948 102 K CA -0.295 55.988 56.287 -0.007 0.000 0.796 102 K CB 0.987 33.491 32.500 0.007 0.000 1.216 102 K HN 0.478 nan 8.250 nan 0.000 0.432 103 D N 3.688 124.119 120.400 0.052 0.000 2.751 103 D HA -0.189 4.465 4.640 0.024 0.000 0.233 103 D C 0.677 177.081 176.300 0.173 0.000 1.149 103 D CA 2.224 56.289 54.000 0.107 0.000 0.682 103 D CB -1.145 39.732 40.800 0.128 0.000 1.068 103 D HN 1.053 nan 8.370 nan 0.000 0.429 104 G N -1.739 107.080 108.800 0.031 0.000 2.179 104 G HA2 -0.339 3.636 3.960 0.024 0.000 0.260 104 G HA3 -0.339 3.636 3.960 0.024 0.000 0.260 104 G C 0.240 174.980 174.900 -0.267 0.000 0.977 104 G CA 0.347 45.380 45.100 -0.112 0.000 0.641 104 G HN 0.447 nan 8.290 nan 0.000 0.533 105 F N 0.325 120.244 119.950 -0.052 0.000 2.492 105 F HA 0.720 5.260 4.527 0.022 0.000 0.327 105 F C 0.750 176.510 175.800 -0.068 0.000 1.079 105 F CA -1.029 56.981 58.000 0.016 0.000 0.967 105 F CB 1.379 40.399 39.000 0.034 0.000 1.169 105 F HN 0.036 nan 8.300 nan 0.000 0.472 106 H N 0.023 119.150 119.070 0.096 0.000 2.472 106 H HA 0.622 5.192 4.556 0.024 0.000 0.335 106 H C 0.116 175.461 175.328 0.028 0.000 1.136 106 H CA -0.907 55.128 56.048 -0.022 0.000 1.264 106 H CB 1.469 31.156 29.762 -0.125 0.000 1.486 106 H HN 0.734 nan 8.280 nan 0.000 0.517 107 G N 1.149 110.005 108.800 0.095 0.000 2.702 107 G HA2 0.373 4.348 3.960 0.024 0.000 0.295 107 G HA3 0.373 4.348 3.960 0.024 0.000 0.295 107 G C -1.366 173.574 174.900 0.067 0.000 1.446 107 G CA -0.478 44.671 45.100 0.081 0.000 0.983 107 G HN 0.576 nan 8.290 nan 0.000 0.520 108 D N 0.774 121.239 120.400 0.108 0.000 2.502 108 D HA 0.709 5.364 4.640 0.024 0.000 0.249 108 D C -0.479 175.903 176.300 0.138 0.000 1.092 108 D CA -0.197 53.887 54.000 0.139 0.000 0.839 108 D CB 2.243 43.199 40.800 0.260 0.000 1.264 108 D HN 0.357 nan 8.370 nan 0.000 0.511 109 T N 0.952 115.574 114.554 0.114 0.000 2.840 109 T HA 0.665 5.029 4.350 0.024 0.000 0.317 109 T C -1.670 173.057 174.700 0.045 0.000 1.401 109 T CA -0.397 61.750 62.100 0.080 0.000 1.028 109 T CB 0.898 69.827 68.868 0.102 0.000 1.317 109 T HN 0.451 nan 8.240 nan 0.000 0.495 110 S N 1.991 117.679 115.700 -0.021 0.000 2.596 110 S HA 0.888 5.372 4.470 0.024 0.000 0.270 110 S C -1.542 172.962 174.600 -0.159 0.000 1.155 110 S CA -0.866 57.305 58.200 -0.048 0.000 0.827 110 S CB 2.032 65.212 63.200 -0.034 0.000 1.130 110 S HN 1.145 nan 8.310 nan 0.000 0.467 111 K N 0.236 120.482 120.400 -0.256 0.000 2.555 111 K HA 0.624 4.958 4.320 0.024 0.000 0.279 111 K C -1.260 174.921 176.600 -0.699 0.000 0.986 111 K CA -1.103 54.843 56.287 -0.568 0.000 0.880 111 K CB 1.263 33.531 32.500 -0.386 0.000 1.474 111 K HN 0.481 nan 8.250 nan 0.000 0.433 112 M N 1.692 120.684 119.600 -1.014 0.000 2.314 112 M HA 0.438 4.932 4.480 0.024 0.000 0.342 112 M C -1.046 174.947 176.300 -0.512 0.000 1.171 112 M CA -0.372 54.581 55.300 -0.579 0.000 1.098 112 M CB 0.130 32.428 32.600 -0.503 0.000 1.559 112 M HN 0.598 nan 8.290 nan 0.000 0.459 113 F N 1.959 121.846 119.950 -0.105 0.000 2.532 113 F HA 0.594 5.136 4.527 0.025 0.000 0.321 113 F C 0.004 175.784 175.800 -0.033 0.000 1.089 113 F CA -0.615 57.358 58.000 -0.044 0.000 0.926 113 F CB 1.439 40.420 39.000 -0.033 0.000 1.168 113 F HN 0.356 nan 8.300 nan 0.000 0.459 114 I N 3.373 124.043 120.570 0.166 0.000 2.354 114 I HA 0.361 4.545 4.170 0.024 0.000 0.292 114 I C -0.816 175.356 176.117 0.092 0.000 0.989 114 I CA -0.955 60.401 61.300 0.094 0.000 1.188 114 I CB 1.564 39.599 38.000 0.059 0.000 1.342 114 I HN 0.191 nan 8.210 nan 0.000 0.457 115 V N 6.439 126.390 119.914 0.062 0.000 2.461 115 V HA 0.527 4.662 4.120 0.024 0.000 0.275 115 V C 1.042 177.153 176.094 0.029 0.000 1.047 115 V CA 0.271 62.596 62.300 0.041 0.000 0.955 115 V CB 0.383 32.220 31.823 0.023 0.000 0.988 115 V HN 1.113 nan 8.190 nan 0.000 0.471 116 G N 3.806 112.621 108.800 0.025 0.000 2.596 116 G HA2 -0.195 3.779 3.960 0.024 0.000 0.295 116 G HA3 -0.195 3.779 3.960 0.024 0.000 0.295 116 G C 0.356 175.269 174.900 0.021 0.000 1.240 116 G CA 0.315 45.426 45.100 0.018 0.000 0.985 116 G HN 1.292 nan 8.290 nan 0.000 0.555 117 K N 2.663 123.073 120.400 0.017 0.000 2.312 117 K HA 0.679 5.013 4.320 0.024 0.000 0.287 117 K C -1.507 175.104 176.600 0.019 0.000 1.062 117 K CA -0.630 55.667 56.287 0.017 0.000 0.934 117 K CB 0.303 32.811 32.500 0.013 0.000 1.027 117 K HN 0.723 nan 8.250 nan 0.000 0.478 118 P HA 0.177 nan 4.420 nan 0.000 0.272 118 P C 0.117 177.429 177.300 0.020 0.000 1.230 118 P CA -0.132 62.981 63.100 0.023 0.000 0.788 118 P CB 0.859 32.575 31.700 0.026 0.000 0.949 119 T N -2.555 112.011 114.554 0.019 0.000 2.927 119 T HA 0.307 4.671 4.350 0.024 0.000 0.281 119 T C 1.438 176.153 174.700 0.024 0.000 0.998 119 T CA -0.678 61.433 62.100 0.018 0.000 1.019 119 T CB 0.207 69.084 68.868 0.015 0.000 1.061 119 T HN 0.054 nan 8.240 nan 0.000 0.518 120 I N 0.911 121.497 120.570 0.027 0.000 2.179 120 I HA -0.119 4.065 4.170 0.024 0.000 0.242 120 I C 2.798 178.944 176.117 0.049 0.000 1.088 120 I CA 1.087 62.408 61.300 0.035 0.000 1.357 120 I CB -1.289 36.730 38.000 0.033 0.000 1.051 120 I HN 0.763 nan 8.210 nan 0.000 0.409 121 M N 0.931 120.560 119.600 0.048 0.000 2.086 121 M HA -0.105 4.389 4.480 0.024 0.000 0.261 121 M C 2.453 178.770 176.300 0.029 0.000 1.067 121 M CA 2.189 57.526 55.300 0.061 0.000 1.116 121 M CB -1.979 30.646 32.600 0.041 0.000 1.348 121 M HN 0.417 nan 8.290 nan 0.000 0.407 122 G N -0.977 107.830 108.800 0.011 0.000 2.421 122 G HA2 -0.252 3.722 3.960 0.024 0.000 0.216 122 G HA3 -0.252 3.722 3.960 0.024 0.000 0.216 122 G C 1.417 176.324 174.900 0.011 0.000 1.171 122 G CA 1.361 46.458 45.100 -0.006 0.000 0.775 122 G HN 0.498 nan 8.290 nan 0.000 0.543 123 E N 0.269 120.487 120.200 0.030 0.000 2.051 123 E HA -0.118 4.246 4.350 0.024 0.000 0.192 123 E C 2.584 179.219 176.600 0.058 0.000 0.991 123 E CA 1.556 57.980 56.400 0.041 0.000 0.799 123 E CB -0.379 29.345 29.700 0.039 0.000 0.748 123 E HN 0.592 nan 8.360 nan 0.000 0.449 124 R N -0.621 119.927 120.500 0.080 0.000 2.083 124 R HA -0.119 4.235 4.340 0.024 0.000 0.237 124 R C 2.665 179.066 176.300 0.167 0.000 1.137 124 R CA 1.847 58.027 56.100 0.135 0.000 0.951 124 R CB -0.632 29.781 30.300 0.188 0.000 0.851 124 R HN 0.404 nan 8.270 nan 0.000 0.434 125 L N 0.506 121.769 121.223 0.066 0.000 2.046 125 L HA -0.209 4.145 4.340 0.024 0.000 0.208 125 L C 2.174 179.036 176.870 -0.013 0.000 1.077 125 L CA 1.748 56.514 54.840 -0.124 0.000 0.747 125 L CB -0.609 41.245 42.059 -0.342 0.000 0.896 125 L HN 0.316 nan 8.230 nan 0.000 0.432 126 C N -0.700 118.621 119.300 0.035 0.000 2.429 126 C HA -0.124 4.351 4.460 0.024 0.000 0.277 126 C C 2.878 177.944 174.990 0.127 0.000 1.262 126 C CA 1.018 60.115 59.018 0.131 0.000 1.733 126 C CB -1.024 26.788 27.740 0.119 0.000 2.010 126 C HN 0.583 nan 8.230 nan 0.000 0.483 127 R N 0.792 121.333 120.500 0.069 0.000 2.083 127 R HA -0.119 4.235 4.340 0.024 0.000 0.237 127 R C 2.006 178.326 176.300 0.035 0.000 1.137 127 R CA 1.674 57.784 56.100 0.017 0.000 0.951 127 R CB -0.240 30.088 30.300 0.047 0.000 0.851 127 R HN 0.334 nan 8.270 nan 0.000 0.434 128 I N 0.761 121.415 120.570 0.139 0.000 2.226 128 I HA -0.215 3.969 4.170 0.024 0.000 0.245 128 I C 2.107 178.365 176.117 0.235 0.000 1.100 128 I CA 1.567 63.011 61.300 0.240 0.000 1.374 128 I CB -1.431 36.756 38.000 0.311 0.000 1.057 128 I HN 0.258 nan 8.210 nan 0.000 0.413 129 T N 0.179 114.815 114.554 0.135 0.000 2.746 129 T HA -0.236 4.128 4.350 0.024 0.000 0.267 129 T C 1.876 176.537 174.700 -0.065 0.000 1.039 129 T CA 1.405 63.571 62.100 0.109 0.000 1.142 129 T CB -0.206 68.759 68.868 0.162 0.000 0.866 129 T HN 0.376 nan 8.240 nan 0.000 0.444 130 Q N 0.702 120.277 119.800 -0.374 0.000 2.084 130 Q HA -0.151 4.203 4.340 0.024 0.000 0.202 130 Q C 2.199 177.817 176.000 -0.636 0.000 0.978 130 Q CA 1.405 56.663 55.803 -0.908 0.000 0.844 130 Q CB -0.041 27.909 28.738 -1.313 0.000 0.898 130 Q HN 0.598 nan 8.270 nan 0.000 0.426 131 E N -0.036 119.966 120.200 -0.330 0.000 2.118 131 E HA -0.187 4.177 4.350 0.024 0.000 0.195 131 E C 2.091 178.543 176.600 -0.246 0.000 0.992 131 E CA 1.340 57.612 56.400 -0.214 0.000 0.804 131 E CB -0.049 29.665 29.700 0.024 0.000 0.741 131 E HN 0.436 nan 8.360 nan 0.000 0.458 132 S N 1.023 116.679 115.700 -0.072 0.000 2.402 132 S HA -0.154 4.330 4.470 0.024 0.000 0.229 132 S C 2.070 176.655 174.600 -0.024 0.000 1.021 132 S CA 0.830 59.007 58.200 -0.039 0.000 0.974 132 S CB -0.225 63.128 63.200 0.254 0.000 0.800 132 S HN 0.218 nan 8.310 nan 0.000 0.484 133 L N 0.209 121.413 121.223 -0.032 0.000 2.072 133 L HA 0.107 4.461 4.340 0.024 0.000 0.205 133 L C 2.278 179.254 176.870 0.178 0.000 1.079 133 L CA 1.639 56.515 54.840 0.059 0.000 0.752 133 L CB -0.999 41.077 42.059 0.029 0.000 0.906 133 L HN 0.196 nan 8.230 nan 0.000 0.436 134 Y N -0.379 119.875 120.300 -0.076 0.000 2.224 134 Y HA -0.193 4.369 4.550 0.019 0.000 0.289 134 Y C 2.465 178.314 175.900 -0.086 0.000 1.146 134 Y CA 1.275 59.332 58.100 -0.073 0.000 1.182 134 Y CB -1.064 37.335 38.460 -0.103 0.000 0.983 134 Y HN 0.320 nan 8.280 nan 0.000 0.524 135 L N 0.558 121.790 121.223 0.015 0.000 2.012 135 L HA -0.156 4.198 4.340 0.024 0.000 0.210 135 L C 2.347 179.219 176.870 0.003 0.000 1.073 135 L CA 2.278 57.071 54.840 -0.078 0.000 0.748 135 L CB -1.135 40.752 42.059 -0.286 0.000 0.891 135 L HN 0.063 nan 8.230 nan 0.000 0.431 136 A N -0.282 122.565 122.820 0.045 0.000 1.908 136 A HA -0.168 4.167 4.320 0.024 0.000 0.218 136 A C 2.288 179.934 177.584 0.104 0.000 1.181 136 A CA 2.067 54.160 52.037 0.094 0.000 0.627 136 A CB -1.020 18.068 19.000 0.147 0.000 0.818 136 A HN 0.556 nan 8.150 nan 0.000 0.445 137 L N -1.223 120.060 121.223 0.100 0.000 2.083 137 L HA -0.178 4.176 4.340 0.024 0.000 0.209 137 L C 2.764 179.667 176.870 0.056 0.000 1.083 137 L CA 1.348 56.228 54.840 0.066 0.000 0.752 137 L CB -0.446 41.630 42.059 0.029 0.000 0.899 137 L HN 0.352 nan 8.230 nan 0.000 0.433 138 R N -0.522 120.007 120.500 0.048 0.000 2.237 138 R HA -0.067 4.287 4.340 0.024 0.000 0.219 138 R C 2.095 178.501 176.300 0.176 0.000 1.080 138 R CA 1.018 57.166 56.100 0.080 0.000 0.995 138 R CB -0.107 30.216 30.300 0.038 0.000 0.875 138 R HN 0.408 nan 8.270 nan 0.000 0.462 139 M N -0.016 119.645 119.600 0.103 0.000 2.476 139 M HA 0.035 4.529 4.480 0.024 0.000 0.262 139 M C 0.272 176.587 176.300 0.025 0.000 1.111 139 M CA 0.258 55.584 55.300 0.043 0.000 1.127 139 M CB 0.670 33.288 32.600 0.030 0.000 1.376 139 M HN -0.197 nan 8.290 nan 0.000 0.465 140 V N 4.011 123.988 119.914 0.105 0.000 2.493 140 V HA -0.009 4.125 4.120 0.024 0.000 0.292 140 V C 0.107 176.260 176.094 0.099 0.000 1.016 140 V CA 0.589 62.959 62.300 0.117 0.000 1.097 140 V CB -0.861 31.046 31.823 0.141 0.000 0.947 140 V HN 0.407 nan 8.190 nan 0.000 0.479 141 K N 5.186 125.616 120.400 0.050 0.000 2.625 141 K HA 0.538 4.872 4.320 0.024 0.000 0.284 141 K C -3.392 173.225 176.600 0.029 0.000 0.984 141 K CA -1.868 54.441 56.287 0.037 0.000 0.865 141 K CB 1.860 34.327 32.500 -0.054 0.000 1.468 141 K HN 0.223 nan 8.250 nan 0.000 0.407 142 P HA 0.066 nan 4.420 nan 0.000 0.267 142 P C 0.668 177.972 177.300 0.007 0.000 1.200 142 P CA 1.469 64.587 63.100 0.030 0.000 0.772 142 P CB 0.666 32.384 31.700 0.030 0.000 0.855 143 G N 0.532 109.335 108.800 0.006 0.000 2.241 143 G HA2 -0.263 3.711 3.960 0.024 0.000 0.244 143 G HA3 -0.263 3.711 3.960 0.024 0.000 0.244 143 G C 0.267 175.159 174.900 -0.014 0.000 0.998 143 G CA 0.067 45.163 45.100 -0.006 0.000 0.621 143 G HN 0.652 nan 8.290 nan 0.000 0.519 144 I N 1.510 122.070 120.570 -0.016 0.000 2.662 144 I HA 0.595 4.779 4.170 0.024 0.000 0.291 144 I C 0.611 176.714 176.117 -0.022 0.000 1.046 144 I CA -1.021 60.265 61.300 -0.023 0.000 1.361 144 I CB 1.433 39.416 38.000 -0.028 0.000 1.429 144 I HN 0.388 nan 8.210 nan 0.000 0.558 145 N N 4.312 122.994 118.700 -0.030 0.000 2.479 145 N HA 0.240 4.994 4.740 0.024 0.000 0.285 145 N C 0.959 176.437 175.510 -0.053 0.000 1.075 145 N CA -0.248 52.777 53.050 -0.043 0.000 0.967 145 N CB 1.462 39.924 38.487 -0.042 0.000 1.137 145 N HN 0.791 nan 8.380 nan 0.000 0.472 146 L N 2.925 124.096 121.223 -0.086 0.000 2.129 146 L HA -0.190 4.164 4.340 0.024 0.000 0.212 146 L C 2.557 179.372 176.870 -0.092 0.000 1.087 146 L CA 1.163 55.934 54.840 -0.115 0.000 0.757 146 L CB -0.176 41.768 42.059 -0.192 0.000 0.896 146 L HN 0.643 nan 8.230 nan 0.000 0.434 147 R N 0.395 120.842 120.500 -0.089 0.000 2.103 147 R HA -0.235 4.119 4.340 0.024 0.000 0.242 147 R C 2.021 178.291 176.300 -0.049 0.000 1.142 147 R CA 1.991 58.040 56.100 -0.084 0.000 0.960 147 R CB -0.140 30.116 30.300 -0.073 0.000 0.858 147 R HN 0.463 nan 8.270 nan 0.000 0.439 148 E N 0.061 120.242 120.200 -0.031 0.000 2.110 148 E HA -0.206 4.158 4.350 0.024 0.000 0.193 148 E C 2.067 178.673 176.600 0.011 0.000 0.988 148 E CA 1.461 57.856 56.400 -0.008 0.000 0.804 148 E CB -0.130 29.564 29.700 -0.009 0.000 0.745 148 E HN 0.458 nan 8.360 nan 0.000 0.458 149 I N 0.828 121.404 120.570 0.011 0.000 2.252 149 I HA -0.166 4.018 4.170 0.024 0.000 0.245 149 I C 2.567 178.722 176.117 0.064 0.000 1.102 149 I CA 1.157 62.485 61.300 0.047 0.000 1.385 149 I CB -0.463 37.575 38.000 0.063 0.000 1.064 149 I HN 0.153 nan 8.210 nan 0.000 0.414 150 G N 0.388 109.202 108.800 0.023 0.000 2.418 150 G HA2 -0.233 3.741 3.960 0.024 0.000 0.217 150 G HA3 -0.233 3.741 3.960 0.024 0.000 0.217 150 G C 1.853 176.800 174.900 0.078 0.000 1.158 150 G CA 0.795 45.917 45.100 0.036 0.000 0.771 150 G HN 0.484 nan 8.290 nan 0.000 0.545 151 A N 1.151 123.997 122.820 0.044 0.000 1.933 151 A HA 0.267 4.602 4.320 0.024 0.000 0.218 151 A C 2.804 180.449 177.584 0.100 0.000 1.175 151 A CA 2.223 54.302 52.037 0.070 0.000 0.628 151 A CB -0.734 18.290 19.000 0.040 0.000 0.814 151 A HN 0.757 nan 8.150 nan 0.000 0.444 152 A N -0.035 122.840 122.820 0.091 0.000 1.902 152 A HA -0.066 4.268 4.320 0.024 0.000 0.217 152 A C 2.123 179.803 177.584 0.159 0.000 1.181 152 A CA 1.461 53.561 52.037 0.106 0.000 0.623 152 A CB -0.587 18.456 19.000 0.071 0.000 0.818 152 A HN 0.494 nan 8.150 nan 0.000 0.443 153 I N -0.664 120.007 120.570 0.168 0.000 2.127 153 I HA -0.339 3.845 4.170 0.024 0.000 0.241 153 I C 2.860 179.132 176.117 0.259 0.000 1.075 153 I CA 2.004 63.437 61.300 0.222 0.000 1.334 153 I CB -0.422 37.717 38.000 0.233 0.000 1.040 153 I HN 0.546 nan 8.210 nan 0.000 0.405 154 Q N 1.029 120.964 119.800 0.225 0.000 2.061 154 Q HA -0.252 4.102 4.340 0.024 0.000 0.204 154 Q C 2.459 178.560 176.000 0.168 0.000 0.984 154 Q CA 2.276 58.201 55.803 0.204 0.000 0.846 154 Q CB 0.040 28.905 28.738 0.211 0.000 0.902 154 Q HN 0.190 nan 8.270 nan 0.000 0.421 155 K N -0.152 120.345 120.400 0.161 0.000 2.103 155 K HA -0.161 4.174 4.320 0.024 0.000 0.207 155 K C 1.710 178.398 176.600 0.147 0.000 1.048 155 K CA 1.404 57.769 56.287 0.130 0.000 0.930 155 K CB -0.839 31.732 32.500 0.119 0.000 0.716 155 K HN 0.488 nan 8.250 nan 0.000 0.444 156 F N 0.655 120.640 119.950 0.057 0.000 2.075 156 F HA -0.154 4.380 4.527 0.011 0.000 0.297 156 F C 2.102 177.931 175.800 0.048 0.000 1.113 156 F CA 1.399 59.428 58.000 0.048 0.000 1.218 156 F CB -0.624 38.410 39.000 0.058 0.000 0.984 156 F HN -0.118 nan 8.300 nan 0.000 0.472 157 V N 0.787 120.742 119.914 0.068 0.000 2.287 157 V HA -0.314 3.820 4.120 0.024 0.000 0.248 157 V C 2.294 178.352 176.094 -0.061 0.000 1.053 157 V CA 2.440 64.741 62.300 0.002 0.000 1.027 157 V CB -0.739 31.191 31.823 0.178 0.000 0.646 157 V HN 0.378 nan 8.190 nan 0.000 0.447 158 E N 0.165 120.359 120.200 -0.010 0.000 2.150 158 E HA -0.153 4.211 4.350 0.024 0.000 0.193 158 E C 2.260 178.798 176.600 -0.104 0.000 0.985 158 E CA 1.143 57.526 56.400 -0.028 0.000 0.814 158 E CB -0.320 29.389 29.700 0.015 0.000 0.752 158 E HN 0.603 nan 8.360 nan 0.000 0.466 159 A N 1.480 124.221 122.820 -0.131 0.000 2.070 159 A HA -0.163 4.171 4.320 0.024 0.000 0.220 159 A C 1.715 179.145 177.584 -0.257 0.000 1.159 159 A CA 1.060 53.001 52.037 -0.160 0.000 0.656 159 A CB -0.080 18.840 19.000 -0.133 0.000 0.800 159 A HN 0.041 nan 8.150 nan 0.000 0.453 160 E N -1.190 118.784 120.200 -0.376 0.000 2.465 160 E HA 0.204 4.568 4.350 0.024 0.000 0.191 160 E C 1.141 177.343 176.600 -0.663 0.000 1.053 160 E CA 0.596 56.693 56.400 -0.506 0.000 0.869 160 E CB -0.128 29.213 29.700 -0.598 0.000 0.977 160 E HN 0.763 nan 8.360 nan 0.000 0.483 161 G N 0.996 109.529 108.800 -0.445 0.000 2.141 161 G HA2 -0.261 3.713 3.960 0.024 0.000 0.242 161 G HA3 -0.261 3.713 3.960 0.024 0.000 0.242 161 G C 0.021 174.766 174.900 -0.258 0.000 0.982 161 G CA 0.092 44.971 45.100 -0.369 0.000 0.662 161 G HN 0.139 nan 8.290 nan 0.000 0.527 162 F N 0.984 120.899 119.950 -0.058 0.000 2.525 162 F HA 0.857 5.397 4.527 0.021 0.000 0.346 162 F C 0.895 176.681 175.800 -0.024 0.000 1.072 162 F CA -1.272 56.706 58.000 -0.037 0.000 1.033 162 F CB 1.464 40.442 39.000 -0.037 0.000 1.324 162 F HN 0.387 nan 8.300 nan 0.000 0.491 163 S N -0.388 115.442 115.700 0.217 0.000 2.599 163 S HA 0.758 5.242 4.470 0.024 0.000 0.294 163 S C -1.372 173.278 174.600 0.084 0.000 1.094 163 S CA -0.799 57.465 58.200 0.107 0.000 0.931 163 S CB 1.663 64.900 63.200 0.061 0.000 1.093 163 S HN 0.652 nan 8.310 nan 0.000 0.488 164 V N 2.130 122.083 119.914 0.065 0.000 2.513 164 V HA 0.606 4.740 4.120 0.024 0.000 0.299 164 V C -0.519 175.591 176.094 0.027 0.000 1.035 164 V CA -0.685 61.660 62.300 0.073 0.000 0.889 164 V CB 1.511 33.417 31.823 0.138 0.000 0.988 164 V HN 0.912 nan 8.190 nan 0.000 0.440 165 V N 9.033 128.978 119.914 0.053 0.000 2.572 165 V HA 0.297 4.431 4.120 0.024 0.000 0.291 165 V C 1.428 177.552 176.094 0.050 0.000 1.039 165 V CA -0.117 62.212 62.300 0.048 0.000 1.055 165 V CB 0.924 32.800 31.823 0.089 0.000 0.969 165 V HN 0.963 nan 8.190 nan 0.000 0.482 166 R N 3.231 123.685 120.500 -0.077 0.000 2.112 166 R HA 0.002 4.356 4.340 0.024 0.000 0.216 166 R C 1.810 178.141 176.300 0.051 0.000 1.080 166 R CA 0.654 56.638 56.100 -0.193 0.000 0.996 166 R CB -0.025 29.997 30.300 -0.462 0.000 0.902 166 R HN 0.727 nan 8.270 nan 0.000 0.449 167 E N -0.034 120.181 120.200 0.025 0.000 2.153 167 E HA -0.089 4.275 4.350 0.024 0.000 0.194 167 E C -0.087 176.379 176.600 -0.223 0.000 0.988 167 E CA 1.085 57.431 56.400 -0.091 0.000 0.811 167 E CB -0.088 29.522 29.700 -0.151 0.000 0.746 167 E HN 0.272 nan 8.360 nan 0.000 0.466 168 Y N -0.916 119.441 120.300 0.095 0.000 2.446 168 Y HA 0.455 5.018 4.550 0.022 0.000 0.338 168 Y C 0.194 176.222 175.900 0.213 0.000 1.055 168 Y CA -1.250 56.920 58.100 0.117 0.000 1.101 168 Y CB 1.441 39.940 38.460 0.065 0.000 1.221 168 Y HN 0.045 nan 8.280 nan 0.000 0.460 169 C N -0.771 118.736 119.300 0.345 0.000 3.340 169 C HA 0.949 5.423 4.460 0.024 0.000 0.333 169 C C 0.522 175.734 174.990 0.369 0.000 1.464 169 C CA -0.928 58.252 59.018 0.271 0.000 1.337 169 C CB 0.987 28.744 27.740 0.029 0.000 1.740 169 C HN 1.077 nan 8.230 nan 0.000 0.450 170 G N -0.191 108.746 108.800 0.229 0.000 2.651 170 G HA2 0.618 4.593 3.960 0.024 0.000 0.260 170 G HA3 0.618 4.593 3.960 0.024 0.000 0.260 170 G C -0.752 174.315 174.900 0.278 0.000 1.216 170 G CA 0.242 45.522 45.100 0.300 0.000 0.913 170 G HN 1.511 nan 8.290 nan 0.000 0.535 171 H N -3.536 115.675 119.070 0.235 0.000 3.003 171 H HA 0.576 5.147 4.556 0.024 0.000 0.327 171 H C 0.195 175.660 175.328 0.228 0.000 1.353 171 H CA -0.707 55.457 56.048 0.193 0.000 1.142 171 H CB 0.501 30.414 29.762 0.251 0.000 1.864 171 H HN 0.822 nan 8.280 nan 0.000 0.529 172 G N 0.164 109.123 108.800 0.265 0.000 2.664 172 G HA2 0.420 4.394 3.960 0.024 0.000 0.242 172 G HA3 0.420 4.394 3.960 0.024 0.000 0.242 172 G C -0.646 174.425 174.900 0.284 0.000 1.225 172 G CA -0.122 45.126 45.100 0.247 0.000 0.849 172 G HN 0.869 nan 8.290 nan 0.000 0.581 173 I N -0.131 120.565 120.570 0.210 0.000 2.842 173 I HA 0.642 4.826 4.170 0.024 0.000 0.297 173 I C 0.316 176.527 176.117 0.156 0.000 1.380 173 I CA 0.095 61.500 61.300 0.174 0.000 1.018 173 I CB 1.827 39.933 38.000 0.177 0.000 1.311 173 I HN 0.956 nan 8.210 nan 0.000 0.439 174 G N 3.964 112.841 108.800 0.128 0.000 2.680 174 G HA2 0.028 4.002 3.960 0.024 0.000 0.092 174 G HA3 0.028 4.002 3.960 0.024 0.000 0.092 174 G C -0.084 174.886 174.900 0.117 0.000 1.097 174 G CA -0.059 45.175 45.100 0.225 0.000 1.368 174 G HN 0.465 nan 8.290 nan 0.000 0.619 175 Q N 0.493 120.224 119.800 -0.115 0.000 2.224 175 Q HA 0.104 4.458 4.340 0.024 0.000 0.203 175 Q C 1.277 177.284 176.000 0.012 0.000 0.970 175 Q CA 1.077 56.727 55.803 -0.254 0.000 0.865 175 Q CB 0.055 28.610 28.738 -0.304 0.000 0.922 175 Q HN 0.436 nan 8.270 nan 0.000 0.445 176 G N -0.706 108.065 108.800 -0.049 0.000 2.412 176 G HA2 0.240 4.214 3.960 0.024 0.000 0.318 176 G HA3 0.240 4.214 3.960 0.024 0.000 0.318 176 G C -0.282 174.359 174.900 -0.432 0.000 1.146 176 G CA -0.559 44.482 45.100 -0.098 0.000 0.882 176 G HN 0.021 nan 8.290 nan 0.000 0.501 177 F N 0.555 120.088 119.950 -0.695 0.000 2.098 177 F HA 0.141 4.681 4.527 0.023 0.000 0.294 177 F C 0.820 176.215 175.800 -0.675 0.000 1.107 177 F CA 0.647 58.111 58.000 -0.894 0.000 1.234 177 F CB -0.294 38.331 39.000 -0.626 0.000 1.002 177 F HN 0.416 nan 8.300 nan 0.000 0.472 178 H N 0.412 119.500 119.070 0.029 0.000 2.786 178 H HA 0.370 4.939 4.556 0.022 0.000 0.284 178 H C -0.493 174.885 175.328 0.082 0.000 1.104 178 H CA -0.536 55.485 56.048 -0.044 0.000 1.339 178 H CB 0.539 30.162 29.762 -0.232 0.000 1.427 178 H HN 0.172 nan 8.280 nan 0.000 0.497 179 E N 1.403 121.737 120.200 0.223 0.000 2.285 179 E HA 0.251 4.615 4.350 0.024 0.000 0.254 179 E C -0.250 176.446 176.600 0.161 0.000 1.011 179 E CA -1.017 55.481 56.400 0.164 0.000 0.873 179 E CB 1.632 31.414 29.700 0.136 0.000 1.229 179 E HN 0.508 nan 8.360 nan 0.000 0.422 180 E N 1.570 121.833 120.200 0.105 0.000 2.390 180 E HA 0.128 4.492 4.350 0.024 0.000 0.261 180 E C -2.088 174.552 176.600 0.067 0.000 1.076 180 E CA -1.376 55.067 56.400 0.070 0.000 0.905 180 E CB 0.525 30.248 29.700 0.038 0.000 0.984 180 E HN 0.205 nan 8.360 nan 0.000 0.427 181 P HA 0.127 nan 4.420 nan 0.000 0.289 181 P C -1.161 176.135 177.300 -0.006 0.000 1.300 181 P CA -0.712 62.371 63.100 -0.027 0.000 0.828 181 P CB 0.731 32.358 31.700 -0.122 0.000 1.235 182 Q N -0.292 119.492 119.800 -0.027 0.000 2.288 182 Q HA 0.323 4.677 4.340 0.024 0.000 0.258 182 Q C -0.700 175.240 176.000 -0.100 0.000 0.957 182 Q CA -0.388 55.405 55.803 -0.017 0.000 0.919 182 Q CB 0.822 29.537 28.738 -0.038 0.000 1.185 182 Q HN 0.149 nan 8.270 nan 0.000 0.408 183 V N 5.326 125.181 119.914 -0.099 0.000 2.277 183 V HA 0.151 4.285 4.120 0.024 0.000 0.269 183 V C -0.308 175.583 176.094 -0.339 0.000 1.036 183 V CA -0.548 61.631 62.300 -0.202 0.000 0.821 183 V CB 0.578 32.327 31.823 -0.123 0.000 1.052 183 V HN 0.596 nan 8.190 nan 0.000 0.462 184 L N 4.279 125.311 121.223 -0.318 0.000 2.397 184 L HA 0.326 4.680 4.340 0.024 0.000 0.271 184 L C 0.933 177.591 176.870 -0.354 0.000 1.148 184 L CA 0.451 55.078 54.840 -0.356 0.000 0.825 184 L CB 0.255 42.033 42.059 -0.469 0.000 1.117 184 L HN 0.593 nan 8.230 nan 0.000 0.456 185 H N 2.251 121.424 119.070 0.172 0.000 2.537 185 H HA 0.266 4.834 4.556 0.019 0.000 0.295 185 H C -1.026 174.480 175.328 0.296 0.000 1.054 185 H CA -0.154 56.020 56.048 0.210 0.000 1.156 185 H CB -0.292 29.602 29.762 0.220 0.000 1.468 185 H HN 0.559 nan 8.280 nan 0.000 0.551 186 Y N -3.483 116.879 120.300 0.104 0.000 2.655 186 Y HA 0.405 4.970 4.550 0.024 0.000 0.336 186 Y C -1.054 174.874 175.900 0.047 0.000 1.154 186 Y CA -1.938 56.213 58.100 0.086 0.000 1.055 186 Y CB 1.004 39.512 38.460 0.081 0.000 1.295 186 Y HN -0.208 nan 8.280 nan 0.000 0.465 187 D N 1.469 121.936 120.400 0.112 0.000 2.348 187 D HA 0.359 5.013 4.640 0.024 0.000 0.253 187 D C -1.002 175.262 176.300 -0.059 0.000 1.161 187 D CA 0.659 54.657 54.000 -0.003 0.000 0.876 187 D CB 1.282 42.120 40.800 0.064 0.000 1.160 187 D HN 0.695 nan 8.370 nan 0.000 0.459 188 S N 2.984 118.585 115.700 -0.164 0.000 2.572 188 S HA 0.333 4.817 4.470 0.024 0.000 0.274 188 S C 0.647 175.196 174.600 -0.086 0.000 1.150 188 S CA -0.780 57.341 58.200 -0.132 0.000 0.944 188 S CB 0.914 63.937 63.200 -0.296 0.000 1.071 188 S HN 0.465 nan 8.310 nan 0.000 0.479 189 R N 2.249 122.728 120.500 -0.036 0.000 2.280 189 R HA 0.058 4.412 4.340 0.024 0.000 0.207 189 R C 1.296 177.571 176.300 -0.042 0.000 1.043 189 R CA 1.077 57.158 56.100 -0.031 0.000 1.006 189 R CB -0.009 30.284 30.300 -0.011 0.000 0.885 189 R HN 0.679 nan 8.270 nan 0.000 0.467 190 E N 0.245 120.414 120.200 -0.052 0.000 2.347 190 E HA -0.029 4.335 4.350 0.024 0.000 0.196 190 E C -0.070 176.485 176.600 -0.075 0.000 1.008 190 E CA 0.609 56.976 56.400 -0.054 0.000 0.852 190 E CB 0.234 29.904 29.700 -0.050 0.000 0.783 190 E HN 0.136 nan 8.360 nan 0.000 0.505 191 T N 1.474 115.967 114.554 -0.101 0.000 2.761 191 T HA 0.197 4.561 4.350 0.024 0.000 0.296 191 T C -0.218 174.430 174.700 -0.086 0.000 0.934 191 T CA -0.208 61.824 62.100 -0.112 0.000 1.091 191 T CB 0.380 69.154 68.868 -0.156 0.000 0.896 191 T HN 0.070 nan 8.240 nan 0.000 0.515 192 N N 2.843 121.496 118.700 -0.078 0.000 2.732 192 N HA 0.412 5.167 4.740 0.024 0.000 0.247 192 N C -1.744 173.728 175.510 -0.063 0.000 1.305 192 N CA -0.249 52.764 53.050 -0.062 0.000 0.762 192 N CB 0.709 39.168 38.487 -0.046 0.000 1.361 192 N HN 0.273 nan 8.380 nan 0.000 0.545 193 V N 2.554 122.423 119.914 -0.075 0.000 2.569 193 V HA 0.365 4.499 4.120 0.024 0.000 0.301 193 V C -0.173 175.879 176.094 -0.071 0.000 1.044 193 V CA -0.706 61.547 62.300 -0.079 0.000 0.874 193 V CB 1.804 33.557 31.823 -0.116 0.000 1.002 193 V HN 0.156 nan 8.190 nan 0.000 0.424 194 V N 5.904 125.789 119.914 -0.047 0.000 2.465 194 V HA 0.388 4.522 4.120 0.024 0.000 0.279 194 V C 0.053 176.134 176.094 -0.021 0.000 1.045 194 V CA -0.595 61.686 62.300 -0.032 0.000 0.938 194 V CB 1.517 33.329 31.823 -0.019 0.000 0.986 194 V HN 0.544 nan 8.190 nan 0.000 0.467 195 L N 5.711 126.930 121.223 -0.007 0.000 2.439 195 L HA 0.425 4.779 4.340 0.024 0.000 0.269 195 L C 0.255 177.150 176.870 0.043 0.000 1.179 195 L CA 0.351 55.210 54.840 0.032 0.000 0.828 195 L CB 0.599 42.704 42.059 0.076 0.000 1.106 195 L HN 0.810 nan 8.230 nan 0.000 0.467 196 K N 2.565 123.004 120.400 0.064 0.000 2.502 196 K HA 0.658 4.993 4.320 0.024 0.000 0.257 196 K C -2.992 173.649 176.600 0.069 0.000 0.938 196 K CA -1.909 54.411 56.287 0.054 0.000 0.819 196 K CB 2.093 34.616 32.500 0.038 0.000 1.333 196 K HN 0.141 nan 8.250 nan 0.000 0.434 197 P HA 0.046 nan 4.420 nan 0.000 0.266 197 P C 0.563 177.893 177.300 0.051 0.000 1.195 197 P CA 1.181 64.310 63.100 0.048 0.000 0.768 197 P CB 0.598 32.318 31.700 0.033 0.000 0.838 198 G N 1.237 110.066 108.800 0.049 0.000 2.194 198 G HA2 -0.244 3.730 3.960 0.024 0.000 0.236 198 G HA3 -0.244 3.730 3.960 0.024 0.000 0.236 198 G C 0.146 175.093 174.900 0.079 0.000 0.987 198 G CA -0.273 44.858 45.100 0.051 0.000 0.635 198 G HN 0.459 nan 8.290 nan 0.000 0.520 199 M N 1.965 121.632 119.600 0.112 0.000 2.233 199 M HA 0.480 4.974 4.480 0.024 0.000 0.350 199 M C 0.619 177.024 176.300 0.174 0.000 1.176 199 M CA 0.692 56.098 55.300 0.177 0.000 1.150 199 M CB 1.096 33.848 32.600 0.254 0.000 1.530 199 M HN 0.396 nan 8.290 nan 0.000 0.459 200 T N 0.963 115.635 114.554 0.195 0.000 2.841 200 T HA 0.806 5.170 4.350 0.024 0.000 0.285 200 T C -0.816 174.003 174.700 0.198 0.000 0.991 200 T CA -0.759 61.393 62.100 0.087 0.000 0.966 200 T CB 0.955 69.869 68.868 0.076 0.000 0.962 200 T HN 0.609 nan 8.240 nan 0.000 0.438 201 F N -1.137 118.823 119.950 0.016 0.000 2.779 201 F HA 0.824 5.364 4.527 0.021 0.000 0.316 201 F C -0.528 175.240 175.800 -0.053 0.000 1.164 201 F CA -1.163 56.820 58.000 -0.028 0.000 0.924 201 F CB 0.930 39.921 39.000 -0.014 0.000 1.348 201 F HN 0.725 nan 8.300 nan 0.000 0.467 202 T N -0.406 114.185 114.554 0.061 0.000 2.940 202 T HA 0.830 5.194 4.350 0.024 0.000 0.288 202 T C -0.830 174.010 174.700 0.234 0.000 1.033 202 T CA -0.665 61.438 62.100 0.006 0.000 1.033 202 T CB 1.670 70.426 68.868 -0.186 0.000 1.079 202 T HN 0.726 nan 8.240 nan 0.000 0.496 203 I N 2.006 122.720 120.570 0.241 0.000 2.466 203 I HA 0.410 4.594 4.170 0.024 0.000 0.289 203 I C -0.245 176.045 176.117 0.289 0.000 1.026 203 I CA -0.739 60.778 61.300 0.361 0.000 1.078 203 I CB 1.945 40.138 38.000 0.322 0.000 1.249 203 I HN 0.968 nan 8.210 nan 0.000 0.429 204 E N 5.989 126.389 120.200 0.333 0.000 3.711 204 E HA 0.286 4.650 4.350 0.024 0.000 0.267 204 E C -2.907 173.511 176.600 -0.302 0.000 1.198 204 E CA -1.622 54.825 56.400 0.078 0.000 1.150 204 E CB 0.678 30.502 29.700 0.206 0.000 1.297 204 E HN 0.175 nan 8.360 nan 0.000 0.399 205 P HA 0.006 nan 4.420 nan 0.000 0.265 205 P C -0.531 176.638 177.300 -0.218 0.000 1.193 205 P CA 0.257 62.942 63.100 -0.691 0.000 0.765 205 P CB 0.667 32.193 31.700 -0.290 0.000 0.823 206 M N 2.701 122.228 119.600 -0.121 0.000 2.167 206 M HA 0.352 4.846 4.480 0.024 0.000 0.333 206 M C -0.671 175.620 176.300 -0.015 0.000 1.030 206 M CA -0.704 54.570 55.300 -0.043 0.000 0.963 206 M CB 1.910 34.500 32.600 -0.016 0.000 1.589 206 M HN 0.008 nan 8.290 nan 0.000 0.431 207 V N 3.403 123.297 119.914 -0.032 0.000 2.604 207 V HA 0.526 4.661 4.120 0.024 0.000 0.305 207 V C -0.540 175.489 176.094 -0.109 0.000 1.043 207 V CA -0.963 61.317 62.300 -0.033 0.000 0.888 207 V CB 2.034 33.849 31.823 -0.013 0.000 0.995 207 V HN 0.754 nan 8.190 nan 0.000 0.429 208 N N 2.217 120.863 118.700 -0.090 0.000 2.405 208 N HA 0.571 5.325 4.740 0.024 0.000 0.299 208 N C 0.828 176.222 175.510 -0.193 0.000 1.075 208 N CA -0.143 52.831 53.050 -0.127 0.000 0.884 208 N CB 2.085 40.543 38.487 -0.049 0.000 1.194 208 N HN 0.714 nan 8.380 nan 0.000 0.491 209 A N 1.237 123.894 122.820 -0.272 0.000 1.969 209 A HA 0.108 4.442 4.320 0.024 0.000 0.218 209 A C 1.288 178.919 177.584 0.078 0.000 1.169 209 A CA 1.743 53.630 52.037 -0.250 0.000 0.635 209 A CB -0.604 18.281 19.000 -0.193 0.000 0.810 209 A HN 0.642 nan 8.150 nan 0.000 0.445 210 G N -0.636 108.179 108.800 0.026 0.000 3.227 210 G HA2 0.454 4.428 3.960 0.024 0.000 0.171 210 G HA3 0.454 4.428 3.960 0.024 0.000 0.171 210 G C -0.357 174.573 174.900 0.050 0.000 1.463 210 G CA -0.469 44.662 45.100 0.051 0.000 1.016 210 G HN 0.295 nan 8.290 nan 0.000 0.594 211 K N 0.287 120.702 120.400 0.026 0.000 2.126 211 K HA 0.260 4.594 4.320 0.024 0.000 0.257 211 K C 1.419 178.024 176.600 0.008 0.000 1.007 211 K CA -0.188 56.109 56.287 0.018 0.000 0.928 211 K CB 1.549 34.055 32.500 0.009 0.000 1.013 211 K HN 0.523 nan 8.250 nan 0.000 0.473 212 K N 0.173 120.574 120.400 0.001 0.000 2.288 212 K HA -0.049 4.285 4.320 0.024 0.000 0.201 212 K C -0.407 176.186 176.600 -0.012 0.000 1.048 212 K CA 0.908 57.189 56.287 -0.010 0.000 0.956 212 K CB 0.059 32.540 32.500 -0.032 0.000 0.746 212 K HN 0.377 nan 8.250 nan 0.000 0.461 213 E N 1.827 122.021 120.200 -0.010 0.000 2.442 213 E HA 0.100 4.464 4.350 0.024 0.000 0.262 213 E C 0.091 176.693 176.600 0.004 0.000 1.004 213 E CA 0.199 56.596 56.400 -0.006 0.000 0.928 213 E CB 0.472 30.168 29.700 -0.007 0.000 0.937 213 E HN 0.459 nan 8.360 nan 0.000 0.446 214 I N -2.511 118.068 120.570 0.015 0.000 3.108 214 I HA 0.919 5.103 4.170 0.024 0.000 0.312 214 I C -0.326 175.808 176.117 0.029 0.000 1.095 214 I CA -1.396 59.920 61.300 0.026 0.000 1.000 214 I CB 2.050 40.083 38.000 0.056 0.000 1.229 214 I HN 0.329 nan 8.210 nan 0.000 0.454 215 R N 1.225 121.743 120.500 0.030 0.000 2.564 215 R HA 0.693 5.047 4.340 0.024 0.000 0.284 215 R C -0.874 175.448 176.300 0.038 0.000 1.031 215 R CA -0.635 55.483 56.100 0.029 0.000 0.904 215 R CB 0.854 31.164 30.300 0.017 0.000 1.199 215 R HN 0.777 nan 8.270 nan 0.000 0.443 216 T N 4.685 119.266 114.554 0.045 0.000 2.817 216 T HA 0.444 4.808 4.350 0.024 0.000 0.293 216 T C 0.690 175.412 174.700 0.037 0.000 0.964 216 T CA -0.409 61.722 62.100 0.051 0.000 1.085 216 T CB 0.454 69.355 68.868 0.055 0.000 0.921 216 T HN 0.558 nan 8.240 nan 0.000 0.502 217 M N 2.654 122.283 119.600 0.049 0.000 2.163 217 M HA 0.266 4.760 4.480 0.024 0.000 0.305 217 M C 1.924 178.248 176.300 0.040 0.000 1.166 217 M CA -0.352 54.976 55.300 0.046 0.000 1.132 217 M CB -0.090 32.547 32.600 0.062 0.000 1.413 217 M HN 0.789 nan 8.290 nan 0.000 0.478 218 K N 0.911 121.332 120.400 0.035 0.000 2.281 218 K HA -0.167 4.167 4.320 0.024 0.000 0.203 218 K C 0.956 177.582 176.600 0.042 0.000 1.046 218 K CA 2.133 58.437 56.287 0.028 0.000 0.938 218 K CB -1.419 31.095 32.500 0.023 0.000 0.737 218 K HN 0.851 nan 8.250 nan 0.000 0.458 219 D N -2.072 118.373 120.400 0.076 0.000 2.348 219 D HA 0.096 4.750 4.640 0.024 0.000 0.216 219 D C 1.267 177.650 176.300 0.138 0.000 0.970 219 D CA 0.913 54.988 54.000 0.126 0.000 0.889 219 D CB -0.430 40.472 40.800 0.171 0.000 0.912 219 D HN 0.686 nan 8.370 nan 0.000 0.524 220 G N -1.167 107.660 108.800 0.045 0.000 2.148 220 G HA2 -0.312 3.662 3.960 0.024 0.000 0.254 220 G HA3 -0.312 3.662 3.960 0.024 0.000 0.254 220 G C 0.410 175.167 174.900 -0.239 0.000 0.981 220 G CA 0.478 45.508 45.100 -0.117 0.000 0.670 220 G HN 0.432 nan 8.290 nan 0.000 0.528 221 W N -0.882 120.489 121.300 0.119 0.000 4.545 221 W HA 0.294 4.967 4.660 0.022 0.000 0.198 221 W C 1.255 177.871 176.519 0.161 0.000 1.012 221 W CA 0.515 57.969 57.345 0.181 0.000 1.903 221 W CB -0.043 29.566 29.460 0.249 0.000 0.746 221 W HN 0.153 nan 8.180 nan 0.000 0.948 222 T N 2.913 117.686 114.554 0.365 0.000 2.908 222 T HA 0.256 4.620 4.350 0.024 0.000 0.301 222 T C -0.139 174.621 174.700 0.100 0.000 1.019 222 T CA 0.437 62.660 62.100 0.204 0.000 1.152 222 T CB 0.647 69.605 68.868 0.149 0.000 0.966 222 T HN -0.317 nan 8.240 nan 0.000 0.540 223 V N 5.025 124.947 119.914 0.013 0.000 2.540 223 V HA 0.505 4.639 4.120 0.024 0.000 0.302 223 V C 0.110 176.180 176.094 -0.040 0.000 1.035 223 V CA -0.817 61.459 62.300 -0.038 0.000 0.873 223 V CB 1.919 33.634 31.823 -0.180 0.000 0.992 223 V HN 0.760 nan 8.190 nan 0.000 0.428 224 K N 1.346 121.738 120.400 -0.013 0.000 2.400 224 K HA 0.635 4.969 4.320 0.024 0.000 0.246 224 K C -0.278 176.314 176.600 -0.013 0.000 0.995 224 K CA -0.794 55.483 56.287 -0.016 0.000 0.840 224 K CB 2.307 34.806 32.500 -0.003 0.000 1.293 224 K HN 0.794 nan 8.250 nan 0.000 0.445 225 T N -1.255 113.288 114.554 -0.018 0.000 2.913 225 T HA 0.166 4.530 4.350 0.024 0.000 0.297 225 T C 1.315 176.012 174.700 -0.005 0.000 1.029 225 T CA -0.256 61.836 62.100 -0.014 0.000 1.104 225 T CB 1.229 70.084 68.868 -0.022 0.000 0.964 225 T HN 0.677 nan 8.240 nan 0.000 0.532 226 K N 1.436 121.835 120.400 -0.001 0.000 2.097 226 K HA -0.076 4.258 4.320 0.024 0.000 0.205 226 K C 1.512 178.112 176.600 -0.001 0.000 1.050 226 K CA 1.643 57.930 56.287 0.001 0.000 0.938 226 K CB -1.064 31.437 32.500 0.001 0.000 0.718 226 K HN 0.961 nan 8.250 nan 0.000 0.442 227 D N -1.426 118.973 120.400 -0.002 0.000 2.328 227 D HA 0.015 4.670 4.640 0.024 0.000 0.221 227 D C 0.232 176.531 176.300 -0.003 0.000 1.072 227 D CA 0.356 54.356 54.000 -0.001 0.000 0.850 227 D CB 0.063 40.864 40.800 0.002 0.000 0.922 227 D HN 0.178 nan 8.370 nan 0.000 0.516 228 R N -1.394 119.102 120.500 -0.006 0.000 3.951 228 R HA -0.173 4.182 4.340 0.024 0.000 0.352 228 R C 0.865 177.157 176.300 -0.014 0.000 1.178 228 R CA 0.783 56.877 56.100 -0.009 0.000 0.949 228 R CB -3.618 26.680 30.300 -0.005 0.000 1.452 228 R HN 0.768 nan 8.270 nan 0.000 0.540 229 S N -0.019 115.671 115.700 -0.017 0.000 2.600 229 S HA 0.626 5.110 4.470 0.024 0.000 0.265 229 S C 0.831 175.403 174.600 -0.047 0.000 1.325 229 S CA -0.884 57.301 58.200 -0.025 0.000 1.002 229 S CB 0.794 63.982 63.200 -0.020 0.000 0.921 229 S HN 0.429 nan 8.310 nan 0.000 0.554 230 L N 1.570 122.753 121.223 -0.066 0.000 2.452 230 L HA 0.427 4.781 4.340 0.024 0.000 0.267 230 L C 0.692 177.489 176.870 -0.122 0.000 1.188 230 L CA -0.213 54.575 54.840 -0.086 0.000 0.821 230 L CB 1.021 43.021 42.059 -0.098 0.000 1.102 230 L HN 0.808 nan 8.230 nan 0.000 0.470 231 S N 0.903 116.536 115.700 -0.112 0.000 2.541 231 S HA 0.846 5.330 4.470 0.024 0.000 0.280 231 S C -0.969 173.559 174.600 -0.120 0.000 1.112 231 S CA -0.388 57.740 58.200 -0.121 0.000 0.925 231 S CB 1.737 64.882 63.200 -0.091 0.000 1.067 231 S HN 0.732 nan 8.310 nan 0.000 0.479 232 A N 2.856 125.600 122.820 -0.125 0.000 2.469 232 A HA 0.900 5.234 4.320 0.024 0.000 0.299 232 A C -0.956 176.576 177.584 -0.088 0.000 1.098 232 A CA -0.637 51.332 52.037 -0.113 0.000 0.737 232 A CB 1.936 20.882 19.000 -0.089 0.000 1.312 232 A HN 0.810 nan 8.150 nan 0.000 0.414 233 Q N -0.128 119.592 119.800 -0.133 0.000 2.426 233 Q HA 0.639 4.993 4.340 0.024 0.000 0.278 233 Q C -2.391 173.490 176.000 -0.199 0.000 1.007 233 Q CA -0.464 55.283 55.803 -0.093 0.000 0.850 233 Q CB 1.921 30.599 28.738 -0.100 0.000 1.427 233 Q HN 0.745 nan 8.270 nan 0.000 0.391 234 Y N 0.241 120.474 120.300 -0.110 0.000 2.534 234 Y HA 0.478 5.042 4.550 0.024 0.000 0.345 234 Y C -0.860 174.970 175.900 -0.116 0.000 1.031 234 Y CA -0.664 57.350 58.100 -0.142 0.000 1.022 234 Y CB 2.622 40.971 38.460 -0.185 0.000 1.292 234 Y HN 0.669 nan 8.280 nan 0.000 0.459 235 E N 1.778 121.980 120.200 0.004 0.000 2.331 235 E HA 0.444 4.808 4.350 0.024 0.000 0.275 235 E C -1.963 174.578 176.600 -0.097 0.000 0.895 235 E CA -0.685 55.723 56.400 0.014 0.000 0.753 235 E CB 1.452 31.196 29.700 0.075 0.000 1.216 235 E HN 0.664 nan 8.360 nan 0.000 0.434 236 H N 1.220 120.355 119.070 0.109 0.000 2.895 236 H HA 0.382 4.950 4.556 0.021 0.000 0.373 236 H C -0.993 174.347 175.328 0.020 0.000 1.174 236 H CA -0.538 55.552 56.048 0.070 0.000 1.144 236 H CB 2.370 32.172 29.762 0.066 0.000 1.793 236 H HN 0.425 nan 8.280 nan 0.000 0.551 237 T N 4.035 118.682 114.554 0.156 0.000 2.795 237 T HA 0.544 4.908 4.350 0.024 0.000 0.282 237 T C 0.643 175.303 174.700 -0.067 0.000 0.980 237 T CA -0.558 61.555 62.100 0.021 0.000 1.012 237 T CB 0.256 69.152 68.868 0.046 0.000 0.936 237 T HN 0.475 nan 8.240 nan 0.000 0.457 238 I N -0.044 120.403 120.570 -0.206 0.000 3.145 238 I HA 0.912 5.096 4.170 0.024 0.000 0.313 238 I C -1.184 174.762 176.117 -0.284 0.000 1.122 238 I CA -1.374 59.773 61.300 -0.255 0.000 0.987 238 I CB 2.142 39.938 38.000 -0.340 0.000 1.236 238 I HN 0.380 nan 8.210 nan 0.000 0.453 239 V N 3.605 123.397 119.914 -0.204 0.000 2.588 239 V HA 0.518 4.653 4.120 0.024 0.000 0.304 239 V C -0.481 175.549 176.094 -0.106 0.000 1.042 239 V CA -0.561 61.658 62.300 -0.135 0.000 0.877 239 V CB 2.023 33.804 31.823 -0.071 0.000 0.996 239 V HN 0.615 nan 8.190 nan 0.000 0.425 240 V N 6.800 126.687 119.914 -0.044 0.000 2.508 240 V HA 0.394 4.528 4.120 0.024 0.000 0.281 240 V C 0.889 176.992 176.094 0.016 0.000 1.041 240 V CA 0.579 62.889 62.300 0.017 0.000 1.016 240 V CB 1.088 32.973 31.823 0.104 0.000 0.984 240 V HN 1.103 nan 8.190 nan 0.000 0.478 241 T N 0.307 114.870 114.554 0.014 0.000 2.889 241 T HA 0.295 4.659 4.350 0.024 0.000 0.278 241 T C 0.775 175.489 174.700 0.025 0.000 0.995 241 T CA -0.656 61.449 62.100 0.010 0.000 0.966 241 T CB 1.173 70.037 68.868 -0.006 0.000 1.237 241 T HN 0.511 nan 8.240 nan 0.000 0.591 242 D N 1.227 121.638 120.400 0.017 0.000 2.178 242 D HA -0.099 4.555 4.640 0.024 0.000 0.201 242 D C 1.202 177.522 176.300 0.033 0.000 0.980 242 D CA 1.337 55.350 54.000 0.022 0.000 0.842 242 D CB -0.086 40.722 40.800 0.013 0.000 0.948 242 D HN 0.770 nan 8.370 nan 0.000 0.472 243 N N -0.818 117.906 118.700 0.041 0.000 2.377 243 N HA 0.202 4.956 4.740 0.024 0.000 0.259 243 N C 0.619 176.210 175.510 0.135 0.000 1.332 243 N CA 0.095 53.189 53.050 0.073 0.000 0.877 243 N CB 1.338 39.855 38.487 0.050 0.000 1.299 243 N HN 0.167 nan 8.380 nan 0.000 0.501 244 G N 0.149 109.022 108.800 0.122 0.000 2.579 244 G HA2 0.284 4.259 3.960 0.024 0.000 0.080 244 G HA3 0.284 4.259 3.960 0.024 0.000 0.080 244 G C -1.601 173.343 174.900 0.073 0.000 1.040 244 G CA 0.025 45.234 45.100 0.180 0.000 1.118 244 G HN 0.828 nan 8.290 nan 0.000 0.485 245 C N -0.945 118.362 119.300 0.011 0.000 3.318 245 C HA 0.899 5.373 4.460 0.024 0.000 0.322 245 C C -1.010 173.934 174.990 -0.076 0.000 1.398 245 C CA -0.470 58.527 59.018 -0.035 0.000 1.339 245 C CB 1.314 29.026 27.740 -0.046 0.000 1.668 245 C HN 1.153 nan 8.230 nan 0.000 0.462 246 E N 0.895 121.038 120.200 -0.096 0.000 2.234 246 E HA 0.655 5.019 4.350 0.024 0.000 0.266 246 E C -1.400 175.119 176.600 -0.136 0.000 0.877 246 E CA -0.632 55.703 56.400 -0.108 0.000 0.758 246 E CB 1.448 31.096 29.700 -0.087 0.000 1.170 246 E HN 0.697 nan 8.360 nan 0.000 0.415 247 I N 6.332 126.804 120.570 -0.163 0.000 2.301 247 I HA 0.080 4.265 4.170 0.024 0.000 0.292 247 I C 1.174 177.190 176.117 -0.168 0.000 1.046 247 I CA -0.159 61.016 61.300 -0.209 0.000 1.282 247 I CB 0.831 38.633 38.000 -0.330 0.000 1.409 247 I HN 0.640 nan 8.210 nan 0.000 0.484 248 L N 4.192 125.345 121.223 -0.117 0.000 2.217 248 L HA -0.066 4.288 4.340 0.024 0.000 0.211 248 L C 1.776 178.631 176.870 -0.025 0.000 1.107 248 L CA 0.997 55.799 54.840 -0.063 0.000 0.783 248 L CB -0.615 41.422 42.059 -0.037 0.000 0.919 248 L HN 0.738 nan 8.230 nan 0.000 0.442 249 T N -2.459 112.094 114.554 -0.001 0.000 3.243 249 T HA 0.282 4.646 4.350 0.024 0.000 0.264 249 T C 0.136 174.902 174.700 0.109 0.000 1.000 249 T CA -0.408 61.760 62.100 0.114 0.000 0.901 249 T CB -0.235 68.797 68.868 0.273 0.000 1.083 249 T HN -0.074 nan 8.240 nan 0.000 0.559 250 L N 2.423 123.598 121.223 -0.080 0.000 2.485 250 L HA 0.368 4.722 4.340 0.024 0.000 0.275 250 L C 0.400 177.308 176.870 0.063 0.000 1.207 250 L CA 0.375 55.169 54.840 -0.077 0.000 0.855 250 L CB 0.371 42.344 42.059 -0.142 0.000 1.114 250 L HN 0.263 nan 8.230 nan 0.000 0.485 251 R N 2.078 122.650 120.500 0.120 0.000 2.902 251 R HA 0.320 4.674 4.340 0.024 0.000 0.258 251 R C 1.118 177.459 176.300 0.070 0.000 1.071 251 R CA -0.919 55.242 56.100 0.101 0.000 1.024 251 R CB 1.309 31.684 30.300 0.126 0.000 1.184 251 R HN 0.356 nan 8.270 nan 0.000 0.492 252 K N 0.864 121.299 120.400 0.057 0.000 2.152 252 K HA -0.131 4.203 4.320 0.024 0.000 0.206 252 K C 1.213 177.842 176.600 0.047 0.000 1.048 252 K CA 2.054 58.366 56.287 0.042 0.000 0.933 252 K CB -0.574 31.949 32.500 0.038 0.000 0.721 252 K HN 0.760 nan 8.250 nan 0.000 0.447 253 D N -0.342 120.095 120.400 0.062 0.000 2.349 253 D HA -0.050 4.604 4.640 0.024 0.000 0.215 253 D C -0.007 176.348 176.300 0.092 0.000 1.016 253 D CA 0.104 54.142 54.000 0.063 0.000 0.870 253 D CB -0.232 40.599 40.800 0.051 0.000 0.917 253 D HN 0.198 nan 8.370 nan 0.000 0.524 254 D N 1.210 121.682 120.400 0.121 0.000 2.372 254 D HA 0.032 4.686 4.640 0.024 0.000 0.243 254 D C 0.983 177.350 176.300 0.110 0.000 1.121 254 D CA 0.598 54.712 54.000 0.190 0.000 0.898 254 D CB 1.595 42.509 40.800 0.190 0.000 1.202 254 D HN 0.173 nan 8.370 nan 0.000 0.428 255 T N -0.561 114.087 114.554 0.156 0.000 3.215 255 T HA 0.330 4.694 4.350 0.024 0.000 0.271 255 T C 0.566 175.201 174.700 -0.109 0.000 1.012 255 T CA -0.449 61.683 62.100 0.053 0.000 0.899 255 T CB -0.088 68.850 68.868 0.116 0.000 1.089 255 T HN 0.283 nan 8.240 nan 0.000 0.552 256 I N 2.014 122.403 120.570 -0.301 0.000 2.603 256 I HA 0.557 4.741 4.170 0.024 0.000 0.300 256 I C -2.533 173.415 176.117 -0.281 0.000 1.017 256 I CA -2.990 58.031 61.300 -0.466 0.000 1.098 256 I CB 2.289 39.681 38.000 -1.014 0.000 1.279 256 I HN -0.059 nan 8.210 nan 0.000 0.437 257 P HA 0.205 nan 4.420 nan 0.000 0.274 257 P C -0.105 177.085 177.300 -0.184 0.000 1.231 257 P CA -0.293 62.706 63.100 -0.169 0.000 0.790 257 P CB 1.043 32.657 31.700 -0.142 0.000 0.951 258 A N 2.953 125.684 122.820 -0.149 0.000 1.969 258 A HA -0.019 4.315 4.320 0.024 0.000 0.218 258 A C 0.964 178.463 177.584 -0.142 0.000 1.169 258 A CA 1.282 53.230 52.037 -0.150 0.000 0.635 258 A CB -0.496 18.436 19.000 -0.113 0.000 0.810 258 A HN 0.470 nan 8.150 nan 0.000 0.445 259 I N 0.544 121.038 120.570 -0.126 0.000 2.389 259 I HA 0.398 4.582 4.170 0.024 0.000 0.288 259 I C -0.914 175.121 176.117 -0.136 0.000 0.999 259 I CA -0.457 60.774 61.300 -0.116 0.000 1.129 259 I CB 1.291 39.236 38.000 -0.093 0.000 1.288 259 I HN 0.083 nan 8.210 nan 0.000 0.444 260 I N 5.779 126.260 120.570 -0.147 0.000 2.339 260 I HA 0.277 4.461 4.170 0.024 0.000 0.290 260 I C 0.045 176.011 176.117 -0.252 0.000 0.994 260 I CA -0.164 61.014 61.300 -0.205 0.000 1.191 260 I CB 1.583 39.466 38.000 -0.195 0.000 1.343 260 I HN 0.543 nan 8.210 nan 0.000 0.458 261 S N 4.985 120.499 115.700 -0.310 0.000 2.482 261 S HA 0.585 5.069 4.470 0.024 0.000 0.303 261 S C -0.718 173.639 174.600 -0.405 0.000 1.091 261 S CA -0.955 57.085 58.200 -0.267 0.000 1.057 261 S CB 1.457 64.578 63.200 -0.132 0.000 1.031 261 S HN 0.436 nan 8.310 nan 0.000 0.485 262 H N 0.772 119.829 119.070 -0.021 0.000 2.529 262 H HA 0.836 5.410 4.556 0.030 0.000 0.348 262 H C 0.195 175.516 175.328 -0.013 0.000 1.152 262 H CA 0.144 56.182 56.048 -0.016 0.000 1.202 262 H CB 1.696 31.452 29.762 -0.011 0.000 1.562 262 H HN 1.018 nan 8.280 nan 0.000 0.515 263 D N 0.000 120.465 120.400 0.109 0.000 6.856 263 D HA 0.000 4.654 4.640 0.024 0.000 0.175 263 D CA 0.000 54.033 54.000 0.056 0.000 0.868 263 D CB 0.000 40.814 40.800 0.024 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683