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 1c21_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 0.034 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 I N 2.640 123.230 120.570 0.032 0.000 2.312 3 I HA 0.255 4.440 4.170 0.025 0.000 0.291 3 I C 1.034 177.184 176.117 0.055 0.000 1.031 3 I CA -0.261 61.065 61.300 0.043 0.000 1.293 3 I CB 1.684 39.703 38.000 0.032 0.000 1.403 3 I HN 0.557 nan 8.210 nan 0.000 0.484 4 S N 8.050 123.793 115.700 0.070 0.000 2.545 4 S HA 0.430 4.915 4.470 0.025 0.000 0.275 4 S C -0.355 174.297 174.600 0.087 0.000 1.299 4 S CA -0.732 57.515 58.200 0.077 0.000 1.048 4 S CB 0.781 64.032 63.200 0.087 0.000 0.938 4 S HN 0.373 nan 8.310 nan 0.000 0.496 5 I N 2.963 123.580 120.570 0.077 0.000 2.312 5 I HA 0.389 4.574 4.170 0.025 0.000 0.290 5 I C 0.124 176.288 176.117 0.078 0.000 1.008 5 I CA -0.781 60.563 61.300 0.074 0.000 1.226 5 I CB 0.995 39.029 38.000 0.056 0.000 1.371 5 I HN 0.622 nan 8.210 nan 0.000 0.468 6 K N 4.098 124.547 120.400 0.082 0.000 2.270 6 K HA 0.289 4.624 4.320 0.025 0.000 0.276 6 K C 0.653 177.281 176.600 0.047 0.000 1.023 6 K CA -0.184 56.151 56.287 0.081 0.000 0.955 6 K CB 0.581 33.125 32.500 0.072 0.000 0.975 6 K HN 0.762 nan 8.250 nan 0.000 0.471 7 T N -0.449 114.130 114.554 0.042 0.000 2.824 7 T HA 0.276 4.641 4.350 0.025 0.000 0.277 7 T C -1.715 172.977 174.700 -0.013 0.000 0.975 7 T CA -1.709 60.402 62.100 0.019 0.000 0.966 7 T CB 0.801 69.684 68.868 0.025 0.000 1.054 7 T HN 0.246 nan 8.240 nan 0.000 0.533 8 P HA -0.024 nan 4.420 nan 0.000 0.218 8 P C 1.089 178.351 177.300 -0.063 0.000 1.149 8 P CA 1.010 64.088 63.100 -0.036 0.000 0.817 8 P CB 0.012 31.697 31.700 -0.025 0.000 0.785 9 E N -0.400 119.766 120.200 -0.056 0.000 2.072 9 E HA -0.145 4.220 4.350 0.025 0.000 0.191 9 E C 1.750 178.245 176.600 -0.175 0.000 0.985 9 E CA 1.069 57.420 56.400 -0.082 0.000 0.801 9 E CB -1.035 28.642 29.700 -0.038 0.000 0.750 9 E HN 0.235 nan 8.360 nan 0.000 0.452 10 D N 0.290 120.590 120.400 -0.167 0.000 2.117 10 D HA -0.123 4.532 4.640 0.025 0.000 0.197 10 D C 1.917 177.950 176.300 -0.446 0.000 0.987 10 D CA 0.849 54.627 54.000 -0.369 0.000 0.829 10 D CB -0.209 40.554 40.800 -0.062 0.000 0.961 10 D HN 0.172 nan 8.370 nan 0.000 0.460 11 I N 0.939 121.382 120.570 -0.213 0.000 2.361 11 I HA -0.199 3.986 4.170 0.025 0.000 0.251 11 I C 2.319 178.328 176.117 -0.181 0.000 1.133 11 I CA 0.896 62.098 61.300 -0.163 0.000 1.413 11 I CB -0.020 37.928 38.000 -0.087 0.000 1.073 11 I HN -0.130 nan 8.210 nan 0.000 0.424 12 E N 1.105 121.194 120.200 -0.184 0.000 2.106 12 E HA -0.188 4.177 4.350 0.025 0.000 0.192 12 E C 2.101 178.589 176.600 -0.185 0.000 0.984 12 E CA 1.235 57.545 56.400 -0.150 0.000 0.806 12 E CB -0.007 29.624 29.700 -0.115 0.000 0.750 12 E HN 0.427 nan 8.360 nan 0.000 0.458 13 K N -0.352 119.854 120.400 -0.325 0.000 2.155 13 K HA 0.021 4.356 4.320 0.025 0.000 0.203 13 K C 2.185 178.633 176.600 -0.253 0.000 1.052 13 K CA 0.953 57.032 56.287 -0.347 0.000 0.948 13 K CB -0.038 32.091 32.500 -0.618 0.000 0.728 13 K HN 0.154 nan 8.250 nan 0.000 0.448 14 M N -0.045 119.379 119.600 -0.293 0.000 2.229 14 M HA -0.103 4.392 4.480 0.025 0.000 0.264 14 M C 2.049 178.321 176.300 -0.045 0.000 1.063 14 M CA 1.349 56.596 55.300 -0.088 0.000 1.114 14 M CB -0.425 32.146 32.600 -0.049 0.000 1.387 14 M HN 0.088 nan 8.290 nan 0.000 0.420 15 R N 0.173 120.627 120.500 -0.075 0.000 2.096 15 R HA -0.093 4.262 4.340 0.025 0.000 0.235 15 R C 2.235 178.518 176.300 -0.029 0.000 1.127 15 R CA 1.130 57.200 56.100 -0.050 0.000 0.968 15 R CB -0.230 30.034 30.300 -0.061 0.000 0.861 15 R HN 0.197 nan 8.270 nan 0.000 0.440 16 V N 0.362 120.255 119.914 -0.035 0.000 2.323 16 V HA -0.190 3.945 4.120 0.025 0.000 0.244 16 V C 2.329 178.428 176.094 0.009 0.000 1.041 16 V CA 1.923 64.215 62.300 -0.013 0.000 1.025 16 V CB -0.553 31.259 31.823 -0.018 0.000 0.656 16 V HN 0.422 nan 8.190 nan 0.000 0.451 17 A N 0.403 123.234 122.820 0.018 0.000 1.972 17 A HA -0.083 4.253 4.320 0.025 0.000 0.219 17 A C 2.364 179.972 177.584 0.040 0.000 1.169 17 A CA 1.895 53.953 52.037 0.035 0.000 0.635 17 A CB -1.098 17.942 19.000 0.066 0.000 0.810 17 A HN 0.538 nan 8.150 nan 0.000 0.446 18 G N -0.659 108.164 108.800 0.038 0.000 2.402 18 G HA2 -0.211 3.764 3.960 0.025 0.000 0.216 18 G HA3 -0.211 3.764 3.960 0.025 0.000 0.216 18 G C 1.701 176.632 174.900 0.052 0.000 1.162 18 G CA 1.104 46.232 45.100 0.047 0.000 0.777 18 G HN 0.471 nan 8.290 nan 0.000 0.539 19 R N 0.413 120.935 120.500 0.037 0.000 2.092 19 R HA 0.171 4.526 4.340 0.025 0.000 0.231 19 R C 2.539 178.878 176.300 0.064 0.000 1.119 19 R CA 0.834 56.961 56.100 0.044 0.000 0.970 19 R CB -0.806 29.511 30.300 0.028 0.000 0.864 19 R HN 0.409 nan 8.270 nan 0.000 0.440 20 L N -0.435 120.823 121.223 0.058 0.000 2.017 20 L HA -0.122 4.233 4.340 0.025 0.000 0.208 20 L C 2.410 179.334 176.870 0.091 0.000 1.073 20 L CA 1.533 56.417 54.840 0.073 0.000 0.745 20 L CB -0.723 41.362 42.059 0.044 0.000 0.894 20 L HN 0.286 nan 8.230 nan 0.000 0.432 21 A N -0.005 122.858 122.820 0.072 0.000 1.902 21 A HA -0.187 4.148 4.320 0.025 0.000 0.217 21 A C 2.518 180.157 177.584 0.092 0.000 1.181 21 A CA 1.789 53.871 52.037 0.075 0.000 0.623 21 A CB -0.706 18.332 19.000 0.063 0.000 0.818 21 A HN 0.424 nan 8.150 nan 0.000 0.443 22 A N -0.473 122.406 122.820 0.098 0.000 1.902 22 A HA -0.195 4.140 4.320 0.025 0.000 0.217 22 A C 2.017 179.661 177.584 0.099 0.000 1.181 22 A CA 1.803 53.905 52.037 0.108 0.000 0.623 22 A CB -0.553 18.513 19.000 0.110 0.000 0.818 22 A HN 0.672 nan 8.150 nan 0.000 0.443 23 E N -0.175 120.087 120.200 0.104 0.000 2.110 23 E HA -0.139 4.226 4.350 0.025 0.000 0.193 23 E C 1.818 178.457 176.600 0.065 0.000 0.988 23 E CA 1.330 57.795 56.400 0.110 0.000 0.804 23 E CB -0.129 29.672 29.700 0.168 0.000 0.745 23 E HN 0.350 nan 8.360 nan 0.000 0.458 24 V N 1.233 121.199 119.914 0.085 0.000 2.343 24 V HA -0.273 3.862 4.120 0.025 0.000 0.247 24 V C 2.368 178.464 176.094 0.002 0.000 1.051 24 V CA 1.475 63.780 62.300 0.008 0.000 1.036 24 V CB -0.392 31.479 31.823 0.079 0.000 0.654 24 V HN 0.359 nan 8.190 nan 0.000 0.451 25 L N -0.549 120.723 121.223 0.083 0.000 2.093 25 L HA -0.152 4.203 4.340 0.025 0.000 0.208 25 L C 2.526 179.505 176.870 0.183 0.000 1.085 25 L CA 1.494 56.439 54.840 0.175 0.000 0.755 25 L CB -0.580 41.577 42.059 0.164 0.000 0.904 25 L HN 0.385 nan 8.230 nan 0.000 0.435 26 E N -0.302 119.957 120.200 0.099 0.000 2.072 26 E HA -0.232 4.133 4.350 0.025 0.000 0.191 26 E C 2.222 178.848 176.600 0.044 0.000 0.985 26 E CA 0.972 57.424 56.400 0.087 0.000 0.801 26 E CB -0.102 29.635 29.700 0.061 0.000 0.750 26 E HN 0.325 nan 8.360 nan 0.000 0.452 27 M N 0.872 120.445 119.600 -0.044 0.000 2.117 27 M HA -0.139 4.356 4.480 0.025 0.000 0.262 27 M C 2.166 178.454 176.300 -0.019 0.000 1.065 27 M CA 1.307 56.528 55.300 -0.131 0.000 1.114 27 M CB -0.212 32.108 32.600 -0.467 0.000 1.361 27 M HN 0.146 nan 8.290 nan 0.000 0.408 28 I N 1.066 121.636 120.570 -0.001 0.000 2.676 28 I HA -0.177 4.008 4.170 0.025 0.000 0.259 28 I C 2.098 178.231 176.117 0.026 0.000 1.194 28 I CA 1.060 62.398 61.300 0.062 0.000 1.473 28 I CB -0.537 37.412 38.000 -0.086 0.000 1.096 28 I HN 0.436 nan 8.210 nan 0.000 0.443 29 E N 1.311 121.518 120.200 0.012 0.000 2.068 29 E HA -0.259 4.106 4.350 0.025 0.000 0.207 29 E C -0.679 175.877 176.600 -0.074 0.000 1.032 29 E CA 2.326 58.736 56.400 0.017 0.000 0.839 29 E CB -0.949 28.870 29.700 0.197 0.000 0.758 29 E HN 0.349 nan 8.360 nan 0.000 0.457 30 P HA -0.155 nan 4.420 nan 0.000 0.223 30 P C 0.329 177.430 177.300 -0.331 0.000 1.144 30 P CA 1.342 64.284 63.100 -0.264 0.000 0.783 30 P CB -0.228 31.232 31.700 -0.400 0.000 0.771 31 Y N -1.040 119.187 120.300 -0.122 0.000 2.511 31 Y HA 0.057 4.622 4.550 0.025 0.000 0.279 31 Y C 1.211 177.023 175.900 -0.145 0.000 1.157 31 Y CA -0.158 57.869 58.100 -0.122 0.000 1.300 31 Y CB -0.169 38.212 38.460 -0.133 0.000 1.052 31 Y HN -0.320 nan 8.280 nan 0.000 0.529 32 V N 2.585 122.459 119.914 -0.067 0.000 2.287 32 V HA 0.115 4.250 4.120 0.025 0.000 0.246 32 V C -0.187 175.872 176.094 -0.059 0.000 1.165 32 V CA -0.353 61.870 62.300 -0.128 0.000 1.088 32 V CB -1.194 30.438 31.823 -0.319 0.000 1.242 32 V HN 0.152 nan 8.190 nan 0.000 0.497 33 K N 3.999 124.381 120.400 -0.031 0.000 2.480 33 K HA 0.743 5.078 4.320 0.025 0.000 0.258 33 K C -3.340 173.253 176.600 -0.010 0.000 0.990 33 K CA -2.272 54.005 56.287 -0.016 0.000 0.857 33 K CB 1.222 33.713 32.500 -0.016 0.000 1.384 33 K HN 0.259 nan 8.250 nan 0.000 0.446 34 P HA 0.235 nan 4.420 nan 0.000 0.268 34 P C 0.918 178.216 177.300 -0.004 0.000 1.205 34 P CA 1.582 64.680 63.100 -0.004 0.000 0.771 34 P CB 0.357 32.057 31.700 -0.001 0.000 0.858 35 G N 0.951 109.748 108.800 -0.005 0.000 2.234 35 G HA2 -0.205 3.770 3.960 0.025 0.000 0.235 35 G HA3 -0.205 3.770 3.960 0.025 0.000 0.235 35 G C 0.096 174.993 174.900 -0.005 0.000 0.997 35 G CA 0.102 45.200 45.100 -0.004 0.000 0.623 35 G HN 0.722 nan 8.290 nan 0.000 0.514 36 V N 0.750 120.660 119.914 -0.007 0.000 2.732 36 V HA 0.818 4.953 4.120 0.025 0.000 0.297 36 V C 0.689 176.771 176.094 -0.020 0.000 1.060 36 V CA 0.112 62.405 62.300 -0.011 0.000 1.038 36 V CB 1.454 33.273 31.823 -0.006 0.000 1.003 36 V HN 1.475 nan 8.190 nan 0.000 0.481 37 S N 2.147 117.832 115.700 -0.025 0.000 2.646 37 S HA 0.330 4.815 4.470 0.025 0.000 0.276 37 S C 1.182 175.759 174.600 -0.039 0.000 1.222 37 S CA 0.118 58.302 58.200 -0.028 0.000 1.014 37 S CB 1.221 64.404 63.200 -0.027 0.000 0.991 37 S HN 1.325 nan 8.310 nan 0.000 0.533 38 T N -1.322 113.212 114.554 -0.034 0.000 2.951 38 T HA 0.097 4.462 4.350 0.025 0.000 0.268 38 T C 1.931 176.604 174.700 -0.044 0.000 1.073 38 T CA 0.876 62.953 62.100 -0.038 0.000 1.134 38 T CB -1.150 67.705 68.868 -0.022 0.000 0.884 38 T HN 0.815 nan 8.240 nan 0.000 0.479 39 G N 1.644 110.419 108.800 -0.042 0.000 2.418 39 G HA2 -0.156 3.819 3.960 0.025 0.000 0.217 39 G HA3 -0.156 3.819 3.960 0.025 0.000 0.217 39 G C 1.507 176.371 174.900 -0.061 0.000 1.158 39 G CA 0.687 45.758 45.100 -0.048 0.000 0.771 39 G HN 0.624 nan 8.290 nan 0.000 0.545 40 E N 0.172 120.333 120.200 -0.065 0.000 2.077 40 E HA -0.049 4.316 4.350 0.025 0.000 0.193 40 E C 2.572 179.096 176.600 -0.127 0.000 0.989 40 E CA 0.542 56.890 56.400 -0.087 0.000 0.800 40 E CB -0.221 29.433 29.700 -0.076 0.000 0.746 40 E HN 0.386 nan 8.360 nan 0.000 0.452 41 L N 0.920 122.071 121.223 -0.120 0.000 2.046 41 L HA -0.220 4.136 4.340 0.025 0.000 0.208 41 L C 2.373 179.166 176.870 -0.128 0.000 1.077 41 L CA 1.464 56.214 54.840 -0.151 0.000 0.747 41 L CB -0.398 41.584 42.059 -0.128 0.000 0.896 41 L HN 0.148 nan 8.230 nan 0.000 0.432 42 D N -0.045 120.304 120.400 -0.085 0.000 2.117 42 D HA -0.189 4.466 4.640 0.025 0.000 0.197 42 D C 2.334 178.594 176.300 -0.066 0.000 0.987 42 D CA 1.261 55.227 54.000 -0.057 0.000 0.829 42 D CB 0.143 40.921 40.800 -0.036 0.000 0.961 42 D HN 0.083 nan 8.370 nan 0.000 0.460 43 R N -0.201 120.250 120.500 -0.082 0.000 2.081 43 R HA -0.055 4.300 4.340 0.025 0.000 0.235 43 R C 2.555 178.796 176.300 -0.098 0.000 1.131 43 R CA 1.225 57.277 56.100 -0.079 0.000 0.960 43 R CB -0.355 29.898 30.300 -0.079 0.000 0.856 43 R HN 0.350 nan 8.270 nan 0.000 0.436 44 I N 0.092 120.565 120.570 -0.161 0.000 2.226 44 I HA -0.367 3.818 4.170 0.025 0.000 0.245 44 I C 2.471 178.515 176.117 -0.120 0.000 1.100 44 I CA 1.070 62.242 61.300 -0.214 0.000 1.374 44 I CB -0.366 37.359 38.000 -0.458 0.000 1.057 44 I HN 0.272 nan 8.210 nan 0.000 0.413 45 C N 0.360 119.597 119.300 -0.105 0.000 2.432 45 C HA -0.184 4.291 4.460 0.025 0.000 0.277 45 C C 2.760 177.765 174.990 0.025 0.000 1.249 45 C CA 1.268 60.267 59.018 -0.032 0.000 1.725 45 C CB -1.485 26.235 27.740 -0.033 0.000 2.028 45 C HN 0.579 nan 8.230 nan 0.000 0.477 46 N N 0.783 119.479 118.700 -0.007 0.000 2.104 46 N HA -0.171 4.584 4.740 0.025 0.000 0.190 46 N C 1.127 176.633 175.510 -0.007 0.000 1.024 46 N CA 1.737 54.783 53.050 -0.006 0.000 0.853 46 N CB -0.308 38.167 38.487 -0.021 0.000 1.008 46 N HN 0.476 nan 8.380 nan 0.000 0.424 47 D N -0.153 120.242 120.400 -0.008 0.000 2.097 47 D HA -0.171 4.485 4.640 0.025 0.000 0.195 47 D C 1.673 177.969 176.300 -0.006 0.000 0.989 47 D CA 0.871 54.862 54.000 -0.014 0.000 0.827 47 D CB -0.638 40.153 40.800 -0.015 0.000 0.966 47 D HN 0.408 nan 8.370 nan 0.000 0.456 48 Y N 1.153 121.401 120.300 -0.086 0.000 2.145 48 Y HA -0.186 4.379 4.550 0.025 0.000 0.286 48 Y C 2.356 178.200 175.900 -0.095 0.000 1.145 48 Y CA 1.317 59.369 58.100 -0.080 0.000 1.148 48 Y CB -0.240 38.187 38.460 -0.055 0.000 0.981 48 Y HN -0.110 nan 8.280 nan 0.000 0.507 49 I N -1.152 119.437 120.570 0.032 0.000 2.127 49 I HA -0.365 3.821 4.170 0.025 0.000 0.241 49 I C 2.176 178.202 176.117 -0.152 0.000 1.075 49 I CA 1.575 62.846 61.300 -0.049 0.000 1.334 49 I CB -0.535 37.469 38.000 0.006 0.000 1.040 49 I HN 0.112 nan 8.210 nan 0.000 0.405 50 V N 0.904 120.739 119.914 -0.131 0.000 2.346 50 V HA -0.179 3.956 4.120 0.025 0.000 0.244 50 V C 1.980 177.913 176.094 -0.268 0.000 1.037 50 V CA 1.808 64.021 62.300 -0.145 0.000 1.029 50 V CB -0.643 31.131 31.823 -0.082 0.000 0.663 50 V HN 0.434 nan 8.190 nan 0.000 0.454 51 N N -0.485 118.046 118.700 -0.280 0.000 2.336 51 N HA -0.043 4.712 4.740 0.025 0.000 0.177 51 N C 1.729 176.896 175.510 -0.572 0.000 1.018 51 N CA 0.855 53.700 53.050 -0.342 0.000 0.878 51 N CB 0.041 38.430 38.487 -0.164 0.000 0.997 51 N HN 0.501 nan 8.380 nan 0.000 0.433 52 E N 1.027 120.889 120.200 -0.563 0.000 2.110 52 E HA 0.066 4.431 4.350 0.025 0.000 0.193 52 E C 1.685 177.923 176.600 -0.604 0.000 0.950 52 E CA 0.409 56.459 56.400 -0.584 0.000 0.840 52 E CB -0.192 29.067 29.700 -0.735 0.000 0.809 52 E HN 0.366 nan 8.360 nan 0.000 0.465 53 Q N 0.144 119.589 119.800 -0.591 0.000 2.369 53 Q HA -0.050 4.305 4.340 0.025 0.000 0.206 53 Q C -0.311 175.585 176.000 -0.173 0.000 0.963 53 Q CA 0.370 55.978 55.803 -0.325 0.000 0.894 53 Q CB 0.021 28.612 28.738 -0.245 0.000 0.965 53 Q HN 0.366 nan 8.270 nan 0.000 0.475 54 H N -2.010 116.986 119.070 -0.123 0.000 2.791 54 H HA -0.170 4.401 4.556 0.025 0.000 0.302 54 H C -0.111 175.177 175.328 -0.067 0.000 1.198 54 H CA 0.696 56.695 56.048 -0.081 0.000 1.145 54 H CB -1.738 27.985 29.762 -0.066 0.000 1.385 54 H HN 0.396 nan 8.280 nan 0.000 0.409 55 A N -0.318 122.479 122.820 -0.039 0.000 2.616 55 A HA 0.850 5.185 4.320 0.025 0.000 0.253 55 A C -0.026 177.528 177.584 -0.050 0.000 1.239 55 A CA -0.103 51.913 52.037 -0.035 0.000 0.914 55 A CB 1.984 20.959 19.000 -0.043 0.000 1.454 55 A HN 0.085 nan 8.150 nan 0.000 0.460 56 V N -0.192 119.681 119.914 -0.068 0.000 2.925 56 V HA 0.534 4.669 4.120 0.025 0.000 0.311 56 V C 0.057 176.094 176.094 -0.096 0.000 1.104 56 V CA -0.329 61.927 62.300 -0.073 0.000 0.954 56 V CB 2.132 33.910 31.823 -0.075 0.000 1.022 56 V HN 1.055 nan 8.190 nan 0.000 0.427 57 S N 3.115 118.771 115.700 -0.074 0.000 2.499 57 S HA 0.467 4.952 4.470 0.025 0.000 0.275 57 S C 1.123 175.648 174.600 -0.126 0.000 1.257 57 S CA 0.204 58.352 58.200 -0.086 0.000 1.050 57 S CB 1.461 64.639 63.200 -0.036 0.000 0.937 57 S HN 1.150 nan 8.310 nan 0.000 0.490 58 A N 3.900 126.579 122.820 -0.235 0.000 2.119 58 A HA 0.067 4.402 4.320 0.025 0.000 0.216 58 A C 2.013 179.489 177.584 -0.181 0.000 1.152 58 A CA 0.813 52.660 52.037 -0.317 0.000 0.708 58 A CB -0.996 17.592 19.000 -0.686 0.000 0.805 58 A HN 0.958 nan 8.150 nan 0.000 0.460 59 C N -1.188 118.052 119.300 -0.100 0.000 2.475 59 C HA 0.147 4.622 4.460 0.025 0.000 0.279 59 C C 1.119 176.230 174.990 0.201 0.000 1.322 59 C CA -0.501 58.537 59.018 0.034 0.000 1.734 59 C CB -1.408 26.278 27.740 -0.090 0.000 2.005 59 C HN 0.550 nan 8.230 nan 0.000 0.495 60 L N 2.153 123.465 121.223 0.148 0.000 2.698 60 L HA 0.363 4.718 4.340 0.025 0.000 0.272 60 L C 1.240 178.196 176.870 0.144 0.000 1.154 60 L CA 1.409 56.333 54.840 0.141 0.000 0.964 60 L CB -0.815 41.281 42.059 0.062 0.000 1.272 60 L HN 0.619 nan 8.230 nan 0.000 0.483 61 G N 3.621 112.520 108.800 0.165 0.000 2.217 61 G HA2 -0.353 3.622 3.960 0.025 0.000 0.246 61 G HA3 -0.353 3.622 3.960 0.025 0.000 0.246 61 G C 0.194 175.220 174.900 0.210 0.000 0.990 61 G CA 0.209 45.399 45.100 0.150 0.000 0.627 61 G HN 0.731 nan 8.290 nan 0.000 0.522 62 Y N 3.402 123.788 120.300 0.144 0.000 2.713 62 Y HA 0.336 4.901 4.550 0.025 0.000 0.341 62 Y C 1.513 177.563 175.900 0.250 0.000 1.167 62 Y CA 0.748 58.926 58.100 0.130 0.000 1.503 62 Y CB -0.365 38.240 38.460 0.243 0.000 1.199 62 Y HN 0.475 nan 8.280 nan 0.000 0.525 63 H N 3.398 122.408 119.070 -0.099 0.000 2.921 63 H HA -0.220 4.350 4.556 0.025 0.000 0.281 63 H C 1.439 176.941 175.328 0.291 0.000 1.165 63 H CA 1.189 57.244 56.048 0.012 0.000 1.151 63 H CB -1.487 28.228 29.762 -0.078 0.000 1.311 63 H HN 1.143 nan 8.280 nan 0.000 0.361 64 G N -0.852 108.126 108.800 0.297 0.000 2.176 64 G HA2 -0.363 3.612 3.960 0.025 0.000 0.253 64 G HA3 -0.363 3.612 3.960 0.025 0.000 0.253 64 G C 0.084 175.134 174.900 0.251 0.000 0.979 64 G CA 0.204 45.469 45.100 0.275 0.000 0.641 64 G HN 0.621 nan 8.290 nan 0.000 0.530 65 Y N 2.504 122.850 120.300 0.078 0.000 2.721 65 Y HA 0.325 4.891 4.550 0.026 0.000 0.329 65 Y C -0.521 175.266 175.900 -0.188 0.000 1.211 65 Y CA -0.267 57.611 58.100 -0.369 0.000 1.512 65 Y CB 1.074 39.213 38.460 -0.535 0.000 1.249 65 Y HN 0.086 nan 8.280 nan 0.000 0.549 66 P HA 0.013 nan 4.420 nan 0.000 0.240 66 P C -0.463 176.624 177.300 -0.354 0.000 1.190 66 P CA 0.943 63.797 63.100 -0.410 0.000 0.781 66 P CB 0.589 32.067 31.700 -0.370 0.000 0.931 67 K N -1.076 119.019 120.400 -0.507 0.000 2.312 67 K HA 0.433 4.768 4.320 0.025 0.000 0.236 67 K C 1.141 177.819 176.600 0.131 0.000 1.079 67 K CA -0.680 55.520 56.287 -0.145 0.000 0.900 67 K CB 0.602 33.002 32.500 -0.166 0.000 1.297 67 K HN -0.312 nan 8.250 nan 0.000 0.498 68 S N -0.241 115.514 115.700 0.092 0.000 2.439 68 S HA 0.024 4.509 4.470 0.025 0.000 0.224 68 S C 0.913 175.566 174.600 0.089 0.000 1.029 68 S CA 0.082 58.331 58.200 0.082 0.000 0.946 68 S CB 0.131 63.346 63.200 0.025 0.000 0.797 68 S HN 0.481 nan 8.310 nan 0.000 0.504 69 V N -1.948 118.033 119.914 0.112 0.000 3.141 69 V HA 0.687 4.822 4.120 0.025 0.000 0.312 69 V C -0.997 175.166 176.094 0.116 0.000 1.157 69 V CA -1.379 60.963 62.300 0.071 0.000 1.041 69 V CB 1.315 33.162 31.823 0.040 0.000 1.071 69 V HN 0.101 nan 8.190 nan 0.000 0.441 70 C N 2.057 121.389 119.300 0.054 0.000 2.303 70 C HA 0.747 5.222 4.460 0.025 0.000 0.326 70 C C -0.032 175.006 174.990 0.080 0.000 1.285 70 C CA -0.352 58.718 59.018 0.087 0.000 1.675 70 C CB -0.290 27.476 27.740 0.043 0.000 2.289 70 C HN 0.738 nan 8.230 nan 0.000 0.512 71 I N 3.123 123.744 120.570 0.085 0.000 2.411 71 I HA 0.271 4.456 4.170 0.025 0.000 0.284 71 I C -0.242 175.903 176.117 0.047 0.000 1.012 71 I CA 0.284 61.614 61.300 0.051 0.000 1.119 71 I CB 1.315 39.331 38.000 0.027 0.000 1.261 71 I HN 0.585 nan 8.210 nan 0.000 0.448 72 S N 7.239 122.957 115.700 0.030 0.000 2.566 72 S HA 0.583 5.068 4.470 0.025 0.000 0.324 72 S C -0.205 174.395 174.600 -0.001 0.000 1.081 72 S CA -0.500 57.708 58.200 0.014 0.000 1.105 72 S CB 0.926 64.121 63.200 -0.008 0.000 0.981 72 S HN 0.356 nan 8.310 nan 0.000 0.464 73 I N 3.633 124.204 120.570 0.002 0.000 2.396 73 I HA 0.266 4.451 4.170 0.025 0.000 0.292 73 I C 0.858 176.967 176.117 -0.013 0.000 0.999 73 I CA -0.499 60.798 61.300 -0.004 0.000 1.310 73 I CB 0.580 38.580 38.000 0.001 0.000 1.404 73 I HN 0.570 nan 8.210 nan 0.000 0.496 74 N N 4.034 122.722 118.700 -0.020 0.000 1.414 74 N HA -0.322 4.433 4.740 0.025 0.000 0.142 74 N C 1.400 176.888 175.510 -0.036 0.000 0.587 74 N CA 2.078 55.112 53.050 -0.027 0.000 1.068 74 N CB -0.755 37.722 38.487 -0.017 0.000 1.317 74 N HN 0.839 nan 8.380 nan 0.000 0.463 75 E N 2.747 122.931 120.200 -0.027 0.000 2.472 75 E HA -0.021 4.344 4.350 0.025 0.000 0.200 75 E C 0.254 176.836 176.600 -0.030 0.000 1.046 75 E CA 0.475 56.858 56.400 -0.029 0.000 0.871 75 E CB -0.348 29.341 29.700 -0.018 0.000 0.806 75 E HN 0.378 nan 8.360 nan 0.000 0.533 76 V N 2.365 122.264 119.914 -0.026 0.000 2.508 76 V HA -0.036 4.099 4.120 0.025 0.000 0.281 76 V C 1.686 177.745 176.094 -0.058 0.000 1.041 76 V CA -0.187 62.096 62.300 -0.028 0.000 1.016 76 V CB 1.377 33.196 31.823 -0.006 0.000 0.984 76 V HN 0.008 nan 8.190 nan 0.000 0.478 77 V N 4.101 123.962 119.914 -0.087 0.000 2.302 77 V HA -0.057 4.078 4.120 0.025 0.000 0.243 77 V C 0.839 176.821 176.094 -0.187 0.000 1.036 77 V CA 1.653 63.874 62.300 -0.132 0.000 1.020 77 V CB -0.031 31.706 31.823 -0.143 0.000 0.657 77 V HN 1.086 nan 8.190 nan 0.000 0.453 78 C N -3.086 116.059 119.300 -0.258 0.000 3.306 78 C HA 0.571 5.046 4.460 0.025 0.000 0.335 78 C C 0.381 175.254 174.990 -0.196 0.000 1.382 78 C CA -0.430 58.402 59.018 -0.311 0.000 1.254 78 C CB 0.843 28.207 27.740 -0.627 0.000 1.555 78 C HN 0.737 nan 8.230 nan 0.000 0.463 79 H N -0.902 118.165 119.070 -0.004 0.000 3.080 79 H HA -0.140 4.431 4.556 0.025 0.000 0.254 79 H C 1.000 176.424 175.328 0.160 0.000 1.179 79 H CA 0.538 56.645 56.048 0.099 0.000 1.144 79 H CB -1.453 28.463 29.762 0.256 0.000 1.261 79 H HN 1.290 nan 8.280 nan 0.000 0.333 80 G N 1.111 110.032 108.800 0.203 0.000 2.305 80 G HA2 0.291 4.266 3.960 0.025 0.000 0.243 80 G HA3 0.291 4.266 3.960 0.025 0.000 0.243 80 G C 0.319 175.327 174.900 0.179 0.000 1.288 80 G CA -0.176 45.017 45.100 0.156 0.000 0.901 80 G HN 0.343 nan 8.290 nan 0.000 0.516 81 I N 4.384 125.034 120.570 0.134 0.000 2.352 81 I HA 0.139 4.324 4.170 0.025 0.000 0.290 81 I C -1.754 174.366 176.117 0.005 0.000 1.036 81 I CA -1.769 59.558 61.300 0.045 0.000 1.336 81 I CB 1.614 39.585 38.000 -0.048 0.000 1.407 81 I HN 0.271 nan 8.210 nan 0.000 0.497 82 P HA 0.042 nan 4.420 nan 0.000 0.267 82 P C -0.979 176.296 177.300 -0.042 0.000 1.200 82 P CA 0.236 63.325 63.100 -0.019 0.000 0.772 82 P CB 0.502 32.188 31.700 -0.022 0.000 0.855 83 D N 0.712 121.093 120.400 -0.032 0.000 2.803 83 D HA 0.072 4.727 4.640 0.025 0.000 0.218 83 D C 0.023 176.305 176.300 -0.029 0.000 1.245 83 D CA -0.382 53.598 54.000 -0.033 0.000 0.821 83 D CB 1.104 41.891 40.800 -0.022 0.000 1.626 83 D HN 0.089 nan 8.370 nan 0.000 0.487 84 D N 1.877 122.259 120.400 -0.030 0.000 2.263 84 D HA -0.048 4.607 4.640 0.025 0.000 0.208 84 D C 1.410 177.698 176.300 -0.020 0.000 0.971 84 D CA 1.003 54.987 54.000 -0.027 0.000 0.867 84 D CB 0.284 41.068 40.800 -0.027 0.000 0.929 84 D HN 0.469 nan 8.370 nan 0.000 0.492 85 A N 0.105 122.915 122.820 -0.017 0.000 2.132 85 A HA -0.029 4.307 4.320 0.025 0.000 0.213 85 A C 1.322 178.900 177.584 -0.010 0.000 1.154 85 A CA 0.220 52.251 52.037 -0.012 0.000 0.753 85 A CB 0.173 19.168 19.000 -0.009 0.000 0.826 85 A HN -0.152 nan 8.150 nan 0.000 0.469 86 K N 1.291 121.684 120.400 -0.011 0.000 2.250 86 K HA 0.441 4.776 4.320 0.025 0.000 0.285 86 K C -1.159 175.435 176.600 -0.011 0.000 1.097 86 K CA -0.187 56.096 56.287 -0.008 0.000 0.913 86 K CB -0.505 31.992 32.500 -0.005 0.000 1.179 86 K HN 0.077 nan 8.250 nan 0.000 0.462 87 L N 5.294 126.512 121.223 -0.009 0.000 2.325 87 L HA 0.516 4.871 4.340 0.025 0.000 0.279 87 L C 0.592 177.457 176.870 -0.008 0.000 1.054 87 L CA -0.960 53.874 54.840 -0.010 0.000 0.804 87 L CB 0.881 42.935 42.059 -0.008 0.000 1.200 87 L HN 0.555 nan 8.230 nan 0.000 0.436 88 L N 1.583 122.800 121.223 -0.011 0.000 2.395 88 L HA 0.484 4.839 4.340 0.025 0.000 0.269 88 L C 0.363 177.231 176.870 -0.005 0.000 1.133 88 L CA -0.413 54.422 54.840 -0.009 0.000 0.812 88 L CB 0.996 43.046 42.059 -0.015 0.000 1.125 88 L HN 0.591 nan 8.230 nan 0.000 0.452 89 K N 0.332 120.732 120.400 -0.001 0.000 2.400 89 K HA 0.267 4.602 4.320 0.025 0.000 0.246 89 K C -1.237 175.365 176.600 0.004 0.000 0.995 89 K CA -1.073 55.215 56.287 0.001 0.000 0.840 89 K CB 2.038 34.539 32.500 0.002 0.000 1.293 89 K HN 0.630 nan 8.250 nan 0.000 0.445 90 D N -0.103 120.300 120.400 0.005 0.000 2.488 90 D HA 0.336 4.991 4.640 0.025 0.000 0.238 90 D C 1.316 177.622 176.300 0.009 0.000 1.138 90 D CA 2.601 56.606 54.000 0.008 0.000 0.873 90 D CB 0.412 41.216 40.800 0.007 0.000 1.183 90 D HN 0.786 nan 8.370 nan 0.000 0.458 91 G N 2.589 111.397 108.800 0.013 0.000 2.225 91 G HA2 -0.268 3.707 3.960 0.025 0.000 0.254 91 G HA3 -0.268 3.707 3.960 0.025 0.000 0.254 91 G C 0.196 175.103 174.900 0.012 0.000 0.988 91 G CA 0.096 45.203 45.100 0.013 0.000 0.625 91 G HN 0.592 nan 8.290 nan 0.000 0.527 92 D N 0.929 121.336 120.400 0.011 0.000 2.382 92 D HA 0.487 5.142 4.640 0.025 0.000 0.240 92 D C 1.133 177.443 176.300 0.016 0.000 1.146 92 D CA 0.563 54.569 54.000 0.009 0.000 0.897 92 D CB 0.796 41.601 40.800 0.008 0.000 1.197 92 D HN 0.818 nan 8.370 nan 0.000 0.432 93 I N -1.252 119.323 120.570 0.007 0.000 2.433 93 I HA 0.633 4.818 4.170 0.025 0.000 0.292 93 I C -0.794 175.328 176.117 0.009 0.000 1.001 93 I CA -0.971 60.334 61.300 0.009 0.000 1.119 93 I CB 2.006 39.995 38.000 -0.017 0.000 1.289 93 I HN 0.029 nan 8.210 nan 0.000 0.438 94 V N 5.818 125.757 119.914 0.042 0.000 2.760 94 V HA 0.477 4.612 4.120 0.025 0.000 0.309 94 V C -1.334 174.803 176.094 0.071 0.000 1.077 94 V CA -0.416 61.912 62.300 0.046 0.000 0.910 94 V CB 2.032 33.886 31.823 0.053 0.000 1.008 94 V HN 0.972 nan 8.190 nan 0.000 0.424 95 N N 5.865 124.573 118.700 0.012 0.000 2.430 95 N HA 0.494 5.249 4.740 0.025 0.000 0.292 95 N C -1.232 174.314 175.510 0.061 0.000 1.051 95 N CA -0.369 52.670 53.050 -0.019 0.000 0.917 95 N CB 1.556 39.990 38.487 -0.090 0.000 1.164 95 N HN 0.740 nan 8.380 nan 0.000 0.484 96 I N 2.132 122.772 120.570 0.117 0.000 2.410 96 I HA 0.155 4.340 4.170 0.025 0.000 0.286 96 I C -0.689 175.477 176.117 0.081 0.000 1.009 96 I CA -0.782 60.593 61.300 0.124 0.000 1.111 96 I CB 1.696 39.812 38.000 0.194 0.000 1.262 96 I HN 0.382 nan 8.210 nan 0.000 0.443 97 D N 6.636 127.073 120.400 0.061 0.000 2.344 97 D HA 0.481 5.136 4.640 0.025 0.000 0.239 97 D C -1.052 175.284 176.300 0.060 0.000 1.064 97 D CA -0.215 53.822 54.000 0.062 0.000 0.829 97 D CB 1.950 42.796 40.800 0.076 0.000 1.129 97 D HN 0.088 nan 8.370 nan 0.000 0.506 98 V N 3.024 122.975 119.914 0.062 0.000 2.628 98 V HA 0.610 4.745 4.120 0.025 0.000 0.306 98 V C 0.048 176.159 176.094 0.028 0.000 1.045 98 V CA -0.625 61.699 62.300 0.041 0.000 0.905 98 V CB 2.167 34.019 31.823 0.048 0.000 0.997 98 V HN 0.628 nan 8.190 nan 0.000 0.436 99 T N 3.407 117.938 114.554 -0.038 0.000 2.965 99 T HA 0.535 4.900 4.350 0.025 0.000 0.306 99 T C -0.619 173.974 174.700 -0.179 0.000 0.991 99 T CA -0.321 61.703 62.100 -0.127 0.000 1.001 99 T CB 1.497 70.167 68.868 -0.329 0.000 0.984 99 T HN 0.340 nan 8.240 nan 0.000 0.446 100 V N 4.508 124.347 119.914 -0.126 0.000 2.630 100 V HA 0.603 4.738 4.120 0.025 0.000 0.305 100 V C -0.226 175.743 176.094 -0.209 0.000 1.046 100 V CA -0.940 61.280 62.300 -0.134 0.000 0.934 100 V CB 1.888 33.679 31.823 -0.052 0.000 1.003 100 V HN 0.770 nan 8.190 nan 0.000 0.451 101 I N 3.631 124.053 120.570 -0.248 0.000 2.378 101 I HA 0.592 4.777 4.170 0.025 0.000 0.291 101 I C -0.494 175.534 176.117 -0.148 0.000 0.992 101 I CA -0.711 60.397 61.300 -0.320 0.000 1.154 101 I CB 1.769 39.495 38.000 -0.456 0.000 1.315 101 I HN 0.427 nan 8.210 nan 0.000 0.448 102 K N 4.881 125.237 120.400 -0.074 0.000 2.535 102 K HA 0.320 4.655 4.320 0.025 0.000 0.250 102 K C -0.765 175.871 176.600 0.060 0.000 0.948 102 K CA -0.343 55.940 56.287 -0.007 0.000 0.796 102 K CB 0.943 33.449 32.500 0.009 0.000 1.216 102 K HN 0.491 nan 8.250 nan 0.000 0.432 103 D N 3.712 124.143 120.400 0.052 0.000 2.751 103 D HA -0.192 4.463 4.640 0.025 0.000 0.233 103 D C 0.682 177.078 176.300 0.160 0.000 1.149 103 D CA 2.161 56.224 54.000 0.104 0.000 0.682 103 D CB -1.135 39.744 40.800 0.131 0.000 1.068 103 D HN 1.043 nan 8.370 nan 0.000 0.429 104 G N -1.608 107.202 108.800 0.017 0.000 2.184 104 G HA2 -0.351 3.624 3.960 0.025 0.000 0.264 104 G HA3 -0.351 3.624 3.960 0.025 0.000 0.264 104 G C 0.243 174.980 174.900 -0.272 0.000 0.975 104 G CA 0.435 45.461 45.100 -0.123 0.000 0.642 104 G HN 0.449 nan 8.290 nan 0.000 0.536 105 F N 0.434 120.363 119.950 -0.036 0.000 2.458 105 F HA 0.710 5.251 4.527 0.024 0.000 0.330 105 F C 0.799 176.575 175.800 -0.042 0.000 1.082 105 F CA -0.951 57.071 58.000 0.037 0.000 0.995 105 F CB 1.327 40.351 39.000 0.040 0.000 1.170 105 F HN 0.046 nan 8.300 nan 0.000 0.478 106 H N 0.114 119.247 119.070 0.106 0.000 2.483 106 H HA 0.621 5.193 4.556 0.026 0.000 0.338 106 H C 0.158 175.511 175.328 0.043 0.000 1.152 106 H CA -0.939 55.108 56.048 -0.001 0.000 1.264 106 H CB 1.383 31.093 29.762 -0.086 0.000 1.510 106 H HN 0.725 nan 8.280 nan 0.000 0.530 107 G N 1.006 109.870 108.800 0.107 0.000 2.683 107 G HA2 0.394 4.369 3.960 0.025 0.000 0.299 107 G HA3 0.394 4.369 3.960 0.025 0.000 0.299 107 G C -1.369 173.578 174.900 0.078 0.000 1.432 107 G CA -0.483 44.671 45.100 0.089 0.000 0.978 107 G HN 0.581 nan 8.290 nan 0.000 0.513 108 D N 0.644 121.113 120.400 0.114 0.000 2.593 108 D HA 0.698 5.353 4.640 0.025 0.000 0.251 108 D C -0.513 175.868 176.300 0.135 0.000 1.140 108 D CA -0.214 53.871 54.000 0.141 0.000 0.855 108 D CB 2.236 43.186 40.800 0.250 0.000 1.267 108 D HN 0.369 nan 8.370 nan 0.000 0.532 109 T N 1.010 115.631 114.554 0.111 0.000 2.840 109 T HA 0.676 5.041 4.350 0.025 0.000 0.317 109 T C -1.701 173.022 174.700 0.039 0.000 1.401 109 T CA -0.388 61.757 62.100 0.075 0.000 1.028 109 T CB 0.909 69.834 68.868 0.095 0.000 1.317 109 T HN 0.460 nan 8.240 nan 0.000 0.495 110 S N 2.042 117.726 115.700 -0.026 0.000 2.570 110 S HA 0.885 5.370 4.470 0.025 0.000 0.270 110 S C -1.538 172.958 174.600 -0.174 0.000 1.149 110 S CA -0.872 57.295 58.200 -0.056 0.000 0.837 110 S CB 2.016 65.193 63.200 -0.037 0.000 1.124 110 S HN 1.139 nan 8.310 nan 0.000 0.465 111 K N 0.305 120.538 120.400 -0.278 0.000 2.555 111 K HA 0.638 4.973 4.320 0.025 0.000 0.279 111 K C -1.282 174.890 176.600 -0.712 0.000 0.986 111 K CA -1.117 54.809 56.287 -0.601 0.000 0.880 111 K CB 1.244 33.481 32.500 -0.438 0.000 1.474 111 K HN 0.477 nan 8.250 nan 0.000 0.433 112 M N 1.614 120.599 119.600 -1.026 0.000 2.367 112 M HA 0.452 4.947 4.480 0.025 0.000 0.339 112 M C -1.107 174.902 176.300 -0.486 0.000 1.177 112 M CA -0.431 54.518 55.300 -0.584 0.000 1.068 112 M CB 0.242 32.532 32.600 -0.516 0.000 1.602 112 M HN 0.605 nan 8.290 nan 0.000 0.457 113 F N 2.077 121.961 119.950 -0.110 0.000 2.551 113 F HA 0.587 5.130 4.527 0.027 0.000 0.316 113 F C -0.006 175.773 175.800 -0.034 0.000 1.089 113 F CA -0.613 57.359 58.000 -0.047 0.000 0.915 113 F CB 1.465 40.444 39.000 -0.035 0.000 1.186 113 F HN 0.355 nan 8.300 nan 0.000 0.456 114 I N 3.597 124.268 120.570 0.169 0.000 2.354 114 I HA 0.340 4.525 4.170 0.025 0.000 0.292 114 I C -0.756 175.416 176.117 0.091 0.000 0.989 114 I CA -0.989 60.369 61.300 0.096 0.000 1.188 114 I CB 1.514 39.551 38.000 0.061 0.000 1.342 114 I HN 0.190 nan 8.210 nan 0.000 0.457 115 V N 6.576 126.526 119.914 0.060 0.000 2.432 115 V HA 0.468 4.603 4.120 0.025 0.000 0.271 115 V C 1.080 177.190 176.094 0.027 0.000 1.046 115 V CA 0.306 62.628 62.300 0.038 0.000 0.945 115 V CB 0.198 32.033 31.823 0.020 0.000 0.992 115 V HN 1.127 nan 8.190 nan 0.000 0.471 116 G N 3.923 112.737 108.800 0.023 0.000 2.596 116 G HA2 -0.208 3.767 3.960 0.025 0.000 0.295 116 G HA3 -0.208 3.767 3.960 0.025 0.000 0.295 116 G C 0.393 175.305 174.900 0.021 0.000 1.240 116 G CA 0.290 45.401 45.100 0.017 0.000 0.985 116 G HN 1.293 nan 8.290 nan 0.000 0.555 117 K N 2.922 123.332 120.400 0.017 0.000 2.349 117 K HA 0.654 4.989 4.320 0.025 0.000 0.288 117 K C -1.419 175.193 176.600 0.019 0.000 1.058 117 K CA -0.530 55.767 56.287 0.017 0.000 0.953 117 K CB 0.204 32.712 32.500 0.013 0.000 0.997 117 K HN 0.738 nan 8.250 nan 0.000 0.477 118 P HA 0.206 nan 4.420 nan 0.000 0.274 118 P C 0.057 177.370 177.300 0.021 0.000 1.237 118 P CA -0.151 62.963 63.100 0.024 0.000 0.793 118 P CB 0.932 32.648 31.700 0.028 0.000 0.977 119 T N -2.723 111.843 114.554 0.020 0.000 2.927 119 T HA 0.307 4.672 4.350 0.025 0.000 0.281 119 T C 1.475 176.190 174.700 0.026 0.000 0.998 119 T CA -0.674 61.438 62.100 0.020 0.000 1.019 119 T CB 0.142 69.020 68.868 0.017 0.000 1.061 119 T HN 0.066 nan 8.240 nan 0.000 0.518 120 I N 0.794 121.381 120.570 0.029 0.000 2.179 120 I HA -0.113 4.072 4.170 0.025 0.000 0.242 120 I C 2.777 178.924 176.117 0.051 0.000 1.088 120 I CA 1.042 62.364 61.300 0.037 0.000 1.357 120 I CB -1.312 36.708 38.000 0.034 0.000 1.051 120 I HN 0.756 nan 8.210 nan 0.000 0.409 121 M N 1.098 120.728 119.600 0.051 0.000 2.086 121 M HA -0.096 4.399 4.480 0.025 0.000 0.261 121 M C 2.422 178.742 176.300 0.033 0.000 1.067 121 M CA 2.196 57.535 55.300 0.065 0.000 1.116 121 M CB -1.985 30.644 32.600 0.048 0.000 1.348 121 M HN 0.392 nan 8.290 nan 0.000 0.407 122 G N -1.040 107.768 108.800 0.013 0.000 2.418 122 G HA2 -0.253 3.722 3.960 0.025 0.000 0.217 122 G HA3 -0.253 3.722 3.960 0.025 0.000 0.217 122 G C 1.493 176.399 174.900 0.010 0.000 1.158 122 G CA 1.058 46.154 45.100 -0.006 0.000 0.771 122 G HN 0.588 nan 8.290 nan 0.000 0.545 123 E N 0.073 120.291 120.200 0.030 0.000 2.051 123 E HA -0.158 4.207 4.350 0.025 0.000 0.192 123 E C 2.480 179.113 176.600 0.056 0.000 0.991 123 E CA 0.979 57.403 56.400 0.040 0.000 0.799 123 E CB -0.144 29.580 29.700 0.039 0.000 0.748 123 E HN 0.409 nan 8.360 nan 0.000 0.449 124 R N 0.160 120.706 120.500 0.077 0.000 2.083 124 R HA -0.190 4.165 4.340 0.025 0.000 0.237 124 R C 2.543 178.934 176.300 0.152 0.000 1.137 124 R CA 1.570 57.747 56.100 0.129 0.000 0.951 124 R CB -0.410 29.997 30.300 0.178 0.000 0.851 124 R HN 0.272 nan 8.270 nan 0.000 0.434 125 L N 0.439 121.691 121.223 0.049 0.000 2.046 125 L HA -0.195 4.160 4.340 0.025 0.000 0.208 125 L C 2.136 178.978 176.870 -0.047 0.000 1.077 125 L CA 1.737 56.477 54.840 -0.166 0.000 0.747 125 L CB -0.558 41.265 42.059 -0.394 0.000 0.896 125 L HN 0.330 nan 8.230 nan 0.000 0.432 126 C N -0.668 118.643 119.300 0.019 0.000 2.446 126 C HA -0.109 4.366 4.460 0.025 0.000 0.277 126 C C 2.886 177.945 174.990 0.116 0.000 1.275 126 C CA 0.986 60.074 59.018 0.118 0.000 1.727 126 C CB -0.997 26.811 27.740 0.113 0.000 2.010 126 C HN 0.587 nan 8.230 nan 0.000 0.486 127 R N 0.768 121.304 120.500 0.061 0.000 2.073 127 R HA -0.118 4.237 4.340 0.025 0.000 0.234 127 R C 1.922 178.239 176.300 0.029 0.000 1.134 127 R CA 1.644 57.751 56.100 0.012 0.000 0.952 127 R CB -0.203 30.123 30.300 0.044 0.000 0.850 127 R HN 0.331 nan 8.270 nan 0.000 0.433 128 I N 0.678 121.325 120.570 0.127 0.000 2.315 128 I HA -0.178 4.007 4.170 0.025 0.000 0.248 128 I C 2.089 178.335 176.117 0.214 0.000 1.117 128 I CA 1.449 62.885 61.300 0.226 0.000 1.404 128 I CB -1.387 36.786 38.000 0.290 0.000 1.071 128 I HN 0.212 nan 8.210 nan 0.000 0.419 129 T N 0.215 114.836 114.554 0.111 0.000 2.777 129 T HA -0.232 4.133 4.350 0.025 0.000 0.266 129 T C 1.869 176.527 174.700 -0.071 0.000 1.040 129 T CA 1.413 63.569 62.100 0.094 0.000 1.141 129 T CB -0.176 68.783 68.868 0.150 0.000 0.868 129 T HN 0.377 nan 8.240 nan 0.000 0.444 130 Q N 0.725 120.291 119.800 -0.390 0.000 2.084 130 Q HA -0.148 4.207 4.340 0.025 0.000 0.202 130 Q C 2.189 177.808 176.000 -0.636 0.000 0.978 130 Q CA 1.408 56.657 55.803 -0.924 0.000 0.844 130 Q CB -0.038 27.891 28.738 -1.348 0.000 0.898 130 Q HN 0.589 nan 8.270 nan 0.000 0.426 131 E N -0.055 119.945 120.200 -0.334 0.000 2.118 131 E HA -0.186 4.179 4.350 0.025 0.000 0.195 131 E C 2.087 178.574 176.600 -0.190 0.000 0.992 131 E CA 1.352 57.633 56.400 -0.199 0.000 0.804 131 E CB -0.044 29.672 29.700 0.026 0.000 0.741 131 E HN 0.440 nan 8.360 nan 0.000 0.458 132 S N 0.911 116.611 115.700 0.001 0.000 2.402 132 S HA -0.140 4.345 4.470 0.025 0.000 0.229 132 S C 2.054 176.669 174.600 0.024 0.000 1.021 132 S CA 0.747 58.978 58.200 0.052 0.000 0.974 132 S CB -0.172 63.227 63.200 0.330 0.000 0.800 132 S HN 0.215 nan 8.310 nan 0.000 0.484 133 L N 0.241 121.463 121.223 -0.002 0.000 2.072 133 L HA 0.126 4.481 4.340 0.025 0.000 0.205 133 L C 2.243 179.234 176.870 0.202 0.000 1.079 133 L CA 1.629 56.520 54.840 0.085 0.000 0.752 133 L CB -1.038 41.050 42.059 0.049 0.000 0.906 133 L HN 0.195 nan 8.230 nan 0.000 0.436 134 Y N -0.117 120.149 120.300 -0.056 0.000 2.181 134 Y HA -0.219 4.343 4.550 0.020 0.000 0.288 134 Y C 2.614 178.471 175.900 -0.072 0.000 1.146 134 Y CA 1.305 59.369 58.100 -0.059 0.000 1.164 134 Y CB -0.932 37.472 38.460 -0.093 0.000 0.982 134 Y HN 0.255 nan 8.280 nan 0.000 0.515 135 L N -0.327 120.918 121.223 0.037 0.000 2.012 135 L HA -0.251 4.104 4.340 0.025 0.000 0.210 135 L C 2.443 179.324 176.870 0.018 0.000 1.073 135 L CA 1.729 56.535 54.840 -0.056 0.000 0.748 135 L CB -0.512 41.406 42.059 -0.236 0.000 0.891 135 L HN 0.178 nan 8.230 nan 0.000 0.431 136 A N -0.031 122.827 122.820 0.063 0.000 1.902 136 A HA -0.204 4.131 4.320 0.025 0.000 0.217 136 A C 2.163 179.813 177.584 0.111 0.000 1.181 136 A CA 1.816 53.916 52.037 0.106 0.000 0.623 136 A CB -0.860 18.235 19.000 0.159 0.000 0.818 136 A HN 0.525 nan 8.150 nan 0.000 0.443 137 L N -1.152 120.135 121.223 0.108 0.000 2.083 137 L HA -0.185 4.170 4.340 0.025 0.000 0.209 137 L C 2.728 179.634 176.870 0.060 0.000 1.083 137 L CA 1.402 56.285 54.840 0.071 0.000 0.752 137 L CB -0.448 41.630 42.059 0.031 0.000 0.899 137 L HN 0.349 nan 8.230 nan 0.000 0.433 138 R N -0.619 119.912 120.500 0.052 0.000 2.285 138 R HA -0.058 4.297 4.340 0.025 0.000 0.213 138 R C 2.022 178.425 176.300 0.172 0.000 1.068 138 R CA 0.924 57.074 56.100 0.083 0.000 1.004 138 R CB -0.094 30.229 30.300 0.039 0.000 0.873 138 R HN 0.416 nan 8.270 nan 0.000 0.467 139 M N -0.131 119.529 119.600 0.100 0.000 2.501 139 M HA 0.048 4.543 4.480 0.025 0.000 0.261 139 M C 0.207 176.508 176.300 0.002 0.000 1.129 139 M CA 0.178 55.500 55.300 0.037 0.000 1.126 139 M CB 0.810 33.427 32.600 0.029 0.000 1.359 139 M HN -0.198 nan 8.290 nan 0.000 0.471 140 V N 4.049 124.012 119.914 0.083 0.000 2.509 140 V HA -0.036 4.099 4.120 0.025 0.000 0.297 140 V C 0.060 176.186 176.094 0.052 0.000 1.014 140 V CA 0.683 63.038 62.300 0.093 0.000 1.127 140 V CB -0.995 30.902 31.823 0.124 0.000 0.925 140 V HN 0.416 nan 8.190 nan 0.000 0.480 141 K N 5.054 125.461 120.400 0.011 0.000 2.660 141 K HA 0.526 4.861 4.320 0.025 0.000 0.285 141 K C -3.394 173.209 176.600 0.004 0.000 0.997 141 K CA -1.858 54.425 56.287 -0.007 0.000 0.861 141 K CB 1.750 34.166 32.500 -0.141 0.000 1.469 141 K HN 0.222 nan 8.250 nan 0.000 0.395 142 P HA 0.061 nan 4.420 nan 0.000 0.266 142 P C 0.683 177.982 177.300 -0.002 0.000 1.195 142 P CA 1.482 64.593 63.100 0.019 0.000 0.768 142 P CB 0.674 32.388 31.700 0.023 0.000 0.838 143 G N 0.662 109.462 108.800 0.001 0.000 2.268 143 G HA2 -0.265 3.710 3.960 0.025 0.000 0.240 143 G HA3 -0.265 3.710 3.960 0.025 0.000 0.240 143 G C 0.256 175.145 174.900 -0.018 0.000 1.010 143 G CA 0.072 45.166 45.100 -0.010 0.000 0.618 143 G HN 0.672 nan 8.290 nan 0.000 0.516 144 I N 1.537 122.094 120.570 -0.021 0.000 2.662 144 I HA 0.612 4.797 4.170 0.025 0.000 0.291 144 I C 0.580 176.682 176.117 -0.025 0.000 1.046 144 I CA -0.988 60.296 61.300 -0.027 0.000 1.361 144 I CB 1.412 39.391 38.000 -0.035 0.000 1.429 144 I HN 0.382 nan 8.210 nan 0.000 0.558 145 N N 4.575 123.256 118.700 -0.032 0.000 2.472 145 N HA 0.225 4.980 4.740 0.025 0.000 0.277 145 N C 0.969 176.446 175.510 -0.056 0.000 1.081 145 N CA -0.209 52.814 53.050 -0.044 0.000 0.973 145 N CB 1.398 39.860 38.487 -0.042 0.000 1.105 145 N HN 0.818 nan 8.380 nan 0.000 0.470 146 L N 3.054 124.223 121.223 -0.089 0.000 2.129 146 L HA -0.191 4.164 4.340 0.025 0.000 0.212 146 L C 2.557 179.370 176.870 -0.095 0.000 1.087 146 L CA 1.143 55.912 54.840 -0.118 0.000 0.757 146 L CB -0.175 41.764 42.059 -0.200 0.000 0.896 146 L HN 0.636 nan 8.230 nan 0.000 0.434 147 R N 0.381 120.827 120.500 -0.090 0.000 2.117 147 R HA -0.223 4.132 4.340 0.025 0.000 0.243 147 R C 1.997 178.268 176.300 -0.049 0.000 1.143 147 R CA 1.860 57.910 56.100 -0.084 0.000 0.968 147 R CB -0.125 30.130 30.300 -0.074 0.000 0.863 147 R HN 0.485 nan 8.270 nan 0.000 0.444 148 E N 0.059 120.241 120.200 -0.031 0.000 2.110 148 E HA -0.207 4.158 4.350 0.025 0.000 0.193 148 E C 2.061 178.668 176.600 0.011 0.000 0.988 148 E CA 1.371 57.767 56.400 -0.007 0.000 0.804 148 E CB -0.138 29.556 29.700 -0.009 0.000 0.745 148 E HN 0.452 nan 8.360 nan 0.000 0.458 149 I N 0.999 121.574 120.570 0.009 0.000 2.202 149 I HA -0.156 4.029 4.170 0.025 0.000 0.242 149 I C 2.577 178.732 176.117 0.063 0.000 1.091 149 I CA 1.180 62.506 61.300 0.044 0.000 1.368 149 I CB -0.422 37.612 38.000 0.057 0.000 1.058 149 I HN 0.135 nan 8.210 nan 0.000 0.410 150 G N 0.324 109.135 108.800 0.019 0.000 2.418 150 G HA2 -0.248 3.727 3.960 0.025 0.000 0.217 150 G HA3 -0.248 3.727 3.960 0.025 0.000 0.217 150 G C 1.848 176.796 174.900 0.080 0.000 1.158 150 G CA 0.811 45.930 45.100 0.031 0.000 0.771 150 G HN 0.484 nan 8.290 nan 0.000 0.545 151 A N 1.197 124.045 122.820 0.047 0.000 1.902 151 A HA 0.242 4.577 4.320 0.025 0.000 0.217 151 A C 2.824 180.470 177.584 0.103 0.000 1.181 151 A CA 2.319 54.400 52.037 0.073 0.000 0.623 151 A CB -0.810 18.216 19.000 0.043 0.000 0.818 151 A HN 0.796 nan 8.150 nan 0.000 0.443 152 A N -0.073 122.803 122.820 0.093 0.000 1.902 152 A HA -0.084 4.251 4.320 0.025 0.000 0.217 152 A C 2.134 179.818 177.584 0.166 0.000 1.181 152 A CA 1.508 53.610 52.037 0.109 0.000 0.623 152 A CB -0.608 18.437 19.000 0.076 0.000 0.818 152 A HN 0.501 nan 8.150 nan 0.000 0.443 153 I N -0.693 119.983 120.570 0.177 0.000 2.127 153 I HA -0.343 3.842 4.170 0.025 0.000 0.241 153 I C 2.858 179.130 176.117 0.259 0.000 1.075 153 I CA 2.005 63.445 61.300 0.234 0.000 1.334 153 I CB -0.440 37.705 38.000 0.240 0.000 1.040 153 I HN 0.548 nan 8.210 nan 0.000 0.405 154 Q N 1.014 120.948 119.800 0.223 0.000 2.045 154 Q HA -0.275 4.080 4.340 0.025 0.000 0.206 154 Q C 2.469 178.567 176.000 0.162 0.000 0.991 154 Q CA 2.456 58.379 55.803 0.199 0.000 0.851 154 Q CB -0.003 28.861 28.738 0.209 0.000 0.911 154 Q HN 0.182 nan 8.270 nan 0.000 0.418 155 K N -0.197 120.298 120.400 0.159 0.000 2.063 155 K HA -0.168 4.167 4.320 0.025 0.000 0.208 155 K C 1.732 178.423 176.600 0.151 0.000 1.048 155 K CA 1.443 57.809 56.287 0.132 0.000 0.928 155 K CB -0.849 31.725 32.500 0.123 0.000 0.713 155 K HN 0.488 nan 8.250 nan 0.000 0.442 156 F N 0.600 120.586 119.950 0.061 0.000 2.051 156 F HA -0.143 4.391 4.527 0.013 0.000 0.296 156 F C 2.127 177.961 175.800 0.056 0.000 1.122 156 F CA 1.511 59.543 58.000 0.054 0.000 1.201 156 F CB -0.746 38.291 39.000 0.062 0.000 0.978 156 F HN -0.104 nan 8.300 nan 0.000 0.472 157 V N 0.803 120.719 119.914 0.003 0.000 2.287 157 V HA -0.327 3.808 4.120 0.025 0.000 0.248 157 V C 2.336 178.376 176.094 -0.090 0.000 1.053 157 V CA 2.450 64.716 62.300 -0.057 0.000 1.027 157 V CB -0.765 31.139 31.823 0.135 0.000 0.646 157 V HN 0.384 nan 8.190 nan 0.000 0.447 158 E N 0.109 120.293 120.200 -0.027 0.000 2.110 158 E HA -0.178 4.187 4.350 0.025 0.000 0.193 158 E C 2.271 178.805 176.600 -0.110 0.000 0.988 158 E CA 1.204 57.581 56.400 -0.038 0.000 0.804 158 E CB -0.338 29.367 29.700 0.008 0.000 0.745 158 E HN 0.606 nan 8.360 nan 0.000 0.458 159 A N 1.455 124.197 122.820 -0.131 0.000 2.070 159 A HA -0.168 4.167 4.320 0.025 0.000 0.220 159 A C 1.679 179.117 177.584 -0.244 0.000 1.159 159 A CA 1.085 53.032 52.037 -0.150 0.000 0.656 159 A CB -0.104 18.830 19.000 -0.110 0.000 0.800 159 A HN 0.069 nan 8.150 nan 0.000 0.453 160 E N -1.255 118.727 120.200 -0.365 0.000 2.465 160 E HA 0.216 4.581 4.350 0.025 0.000 0.191 160 E C 1.119 177.333 176.600 -0.644 0.000 1.053 160 E CA 0.583 56.694 56.400 -0.482 0.000 0.869 160 E CB -0.065 29.290 29.700 -0.575 0.000 0.977 160 E HN 0.766 nan 8.360 nan 0.000 0.483 161 G N 1.064 109.595 108.800 -0.448 0.000 2.157 161 G HA2 -0.260 3.715 3.960 0.025 0.000 0.248 161 G HA3 -0.260 3.715 3.960 0.025 0.000 0.248 161 G C 0.017 174.729 174.900 -0.314 0.000 0.979 161 G CA 0.069 44.928 45.100 -0.402 0.000 0.650 161 G HN 0.146 nan 8.290 nan 0.000 0.529 162 F N 1.049 120.957 119.950 -0.069 0.000 2.525 162 F HA 0.852 5.392 4.527 0.022 0.000 0.346 162 F C 0.901 176.681 175.800 -0.033 0.000 1.072 162 F CA -1.159 56.812 58.000 -0.047 0.000 1.033 162 F CB 1.461 40.431 39.000 -0.050 0.000 1.324 162 F HN 0.377 nan 8.300 nan 0.000 0.491 163 S N -0.424 115.402 115.700 0.210 0.000 2.599 163 S HA 0.748 5.234 4.470 0.025 0.000 0.294 163 S C -1.356 173.293 174.600 0.081 0.000 1.094 163 S CA -0.812 57.449 58.200 0.102 0.000 0.931 163 S CB 1.645 64.880 63.200 0.059 0.000 1.093 163 S HN 0.662 nan 8.310 nan 0.000 0.488 164 V N 2.160 122.113 119.914 0.065 0.000 2.435 164 V HA 0.588 4.723 4.120 0.025 0.000 0.290 164 V C -0.502 175.616 176.094 0.040 0.000 1.030 164 V CA -0.668 61.679 62.300 0.078 0.000 0.881 164 V CB 1.396 33.306 31.823 0.145 0.000 0.983 164 V HN 0.895 nan 8.190 nan 0.000 0.445 165 V N 9.254 129.208 119.914 0.065 0.000 2.521 165 V HA 0.270 4.405 4.120 0.025 0.000 0.286 165 V C 1.514 177.658 176.094 0.084 0.000 1.034 165 V CA -0.019 62.321 62.300 0.067 0.000 1.045 165 V CB 0.809 32.696 31.823 0.106 0.000 0.974 165 V HN 0.974 nan 8.190 nan 0.000 0.480 166 R N 3.371 123.848 120.500 -0.039 0.000 2.080 166 R HA -0.028 4.327 4.340 0.025 0.000 0.222 166 R C 1.740 178.084 176.300 0.073 0.000 1.107 166 R CA 0.760 56.784 56.100 -0.127 0.000 0.980 166 R CB 0.015 30.053 30.300 -0.436 0.000 0.879 166 R HN 0.704 nan 8.270 nan 0.000 0.439 167 E N 0.128 120.342 120.200 0.023 0.000 2.204 167 E HA -0.084 4.281 4.350 0.025 0.000 0.195 167 E C -0.128 176.293 176.600 -0.299 0.000 0.990 167 E CA 1.045 57.363 56.400 -0.137 0.000 0.821 167 E CB -0.117 29.440 29.700 -0.238 0.000 0.750 167 E HN 0.301 nan 8.360 nan 0.000 0.477 168 Y N -0.875 119.488 120.300 0.105 0.000 2.446 168 Y HA 0.468 5.032 4.550 0.023 0.000 0.338 168 Y C 0.209 176.240 175.900 0.219 0.000 1.055 168 Y CA -1.306 56.868 58.100 0.124 0.000 1.101 168 Y CB 1.469 39.978 38.460 0.082 0.000 1.221 168 Y HN 0.024 nan 8.280 nan 0.000 0.460 169 C N -0.718 118.784 119.300 0.336 0.000 3.323 169 C HA 0.955 5.430 4.460 0.025 0.000 0.324 169 C C 0.510 175.702 174.990 0.336 0.000 1.428 169 C CA -0.920 58.243 59.018 0.242 0.000 1.368 169 C CB 1.019 28.777 27.740 0.030 0.000 1.731 169 C HN 1.092 nan 8.230 nan 0.000 0.455 170 G N -0.080 108.826 108.800 0.175 0.000 2.651 170 G HA2 0.610 4.585 3.960 0.025 0.000 0.260 170 G HA3 0.610 4.585 3.960 0.025 0.000 0.260 170 G C -0.752 174.298 174.900 0.250 0.000 1.216 170 G CA 0.143 45.398 45.100 0.259 0.000 0.913 170 G HN 1.449 nan 8.290 nan 0.000 0.535 171 H N -3.214 115.984 119.070 0.213 0.000 3.042 171 H HA 0.602 5.173 4.556 0.026 0.000 0.346 171 H C 0.229 175.686 175.328 0.215 0.000 1.294 171 H CA -0.720 55.434 56.048 0.177 0.000 1.141 171 H CB 0.615 30.518 29.762 0.235 0.000 1.872 171 H HN 0.798 nan 8.280 nan 0.000 0.541 172 G N 0.230 109.182 108.800 0.253 0.000 2.636 172 G HA2 0.425 4.400 3.960 0.025 0.000 0.246 172 G HA3 0.425 4.400 3.960 0.025 0.000 0.246 172 G C -0.667 174.391 174.900 0.264 0.000 1.216 172 G CA -0.180 45.062 45.100 0.237 0.000 0.854 172 G HN 0.865 nan 8.290 nan 0.000 0.572 173 I N -0.311 120.377 120.570 0.197 0.000 2.908 173 I HA 0.651 4.836 4.170 0.025 0.000 0.300 173 I C 0.339 176.545 176.117 0.148 0.000 1.385 173 I CA 0.116 61.514 61.300 0.165 0.000 1.004 173 I CB 1.854 39.955 38.000 0.168 0.000 1.309 173 I HN 0.957 nan 8.210 nan 0.000 0.449 174 G N 3.743 112.614 108.800 0.118 0.000 2.687 174 G HA2 0.018 3.993 3.960 0.025 0.000 0.106 174 G HA3 0.018 3.993 3.960 0.025 0.000 0.106 174 G C -0.024 174.947 174.900 0.118 0.000 1.082 174 G CA -0.014 45.224 45.100 0.230 0.000 1.394 174 G HN 0.474 nan 8.290 nan 0.000 0.627 175 Q N 0.505 120.240 119.800 -0.110 0.000 2.230 175 Q HA 0.127 4.482 4.340 0.025 0.000 0.202 175 Q C 1.287 177.267 176.000 -0.032 0.000 0.963 175 Q CA 1.010 56.655 55.803 -0.264 0.000 0.866 175 Q CB 0.129 28.677 28.738 -0.317 0.000 0.931 175 Q HN 0.428 nan 8.270 nan 0.000 0.452 176 G N -0.601 108.145 108.800 -0.091 0.000 2.412 176 G HA2 0.218 4.193 3.960 0.025 0.000 0.318 176 G HA3 0.218 4.193 3.960 0.025 0.000 0.318 176 G C -0.219 174.406 174.900 -0.457 0.000 1.146 176 G CA -0.551 44.466 45.100 -0.138 0.000 0.882 176 G HN 0.030 nan 8.290 nan 0.000 0.501 177 F N 0.819 120.342 119.950 -0.712 0.000 2.098 177 F HA 0.100 4.641 4.527 0.025 0.000 0.294 177 F C 0.813 176.225 175.800 -0.646 0.000 1.107 177 F CA 0.721 58.195 58.000 -0.876 0.000 1.234 177 F CB -0.368 38.246 39.000 -0.644 0.000 1.002 177 F HN 0.428 nan 8.300 nan 0.000 0.472 178 H N 0.440 119.502 119.070 -0.014 0.000 2.725 178 H HA 0.373 4.943 4.556 0.024 0.000 0.283 178 H C -0.439 174.926 175.328 0.062 0.000 1.110 178 H CA -0.542 55.458 56.048 -0.080 0.000 1.289 178 H CB 0.570 30.156 29.762 -0.293 0.000 1.400 178 H HN 0.180 nan 8.280 nan 0.000 0.493 179 E N 1.411 121.740 120.200 0.216 0.000 2.285 179 E HA 0.244 4.609 4.350 0.025 0.000 0.254 179 E C -0.281 176.411 176.600 0.154 0.000 1.011 179 E CA -1.026 55.467 56.400 0.156 0.000 0.873 179 E CB 1.593 31.370 29.700 0.129 0.000 1.229 179 E HN 0.499 nan 8.360 nan 0.000 0.422 180 E N 1.622 121.882 120.200 0.100 0.000 2.383 180 E HA 0.125 4.491 4.350 0.025 0.000 0.264 180 E C -2.098 174.540 176.600 0.063 0.000 1.050 180 E CA -1.342 55.097 56.400 0.065 0.000 0.896 180 E CB 0.667 30.389 29.700 0.037 0.000 0.982 180 E HN 0.187 nan 8.360 nan 0.000 0.424 181 P HA 0.143 nan 4.420 nan 0.000 0.292 181 P C -1.193 176.098 177.300 -0.016 0.000 1.304 181 P CA -0.773 62.309 63.100 -0.029 0.000 0.848 181 P CB 0.784 32.413 31.700 -0.117 0.000 1.260 182 Q N -0.273 119.505 119.800 -0.037 0.000 2.288 182 Q HA 0.315 4.670 4.340 0.025 0.000 0.258 182 Q C -0.680 175.250 176.000 -0.116 0.000 0.957 182 Q CA -0.338 55.446 55.803 -0.031 0.000 0.919 182 Q CB 0.816 29.526 28.738 -0.047 0.000 1.185 182 Q HN 0.149 nan 8.270 nan 0.000 0.408 183 V N 5.273 125.115 119.914 -0.121 0.000 2.294 183 V HA 0.141 4.276 4.120 0.025 0.000 0.272 183 V C -0.235 175.643 176.094 -0.361 0.000 1.027 183 V CA -0.564 61.596 62.300 -0.233 0.000 0.823 183 V CB 0.686 32.400 31.823 -0.181 0.000 1.030 183 V HN 0.593 nan 8.190 nan 0.000 0.457 184 L N 4.503 125.525 121.223 -0.335 0.000 2.380 184 L HA 0.315 4.670 4.340 0.025 0.000 0.273 184 L C 0.966 177.625 176.870 -0.351 0.000 1.138 184 L CA 0.473 55.087 54.840 -0.377 0.000 0.832 184 L CB 0.338 42.092 42.059 -0.508 0.000 1.124 184 L HN 0.600 nan 8.230 nan 0.000 0.454 185 H N 2.726 121.865 119.070 0.115 0.000 2.537 185 H HA 0.248 4.816 4.556 0.020 0.000 0.295 185 H C -1.018 174.473 175.328 0.271 0.000 1.054 185 H CA -0.091 56.068 56.048 0.185 0.000 1.156 185 H CB -0.287 29.603 29.762 0.213 0.000 1.468 185 H HN 0.564 nan 8.280 nan 0.000 0.551 186 Y N -3.593 116.773 120.300 0.110 0.000 2.689 186 Y HA 0.384 4.949 4.550 0.025 0.000 0.333 186 Y C -1.064 174.865 175.900 0.048 0.000 1.190 186 Y CA -1.925 56.228 58.100 0.088 0.000 1.063 186 Y CB 0.942 39.451 38.460 0.082 0.000 1.294 186 Y HN -0.221 nan 8.280 nan 0.000 0.466 187 D N 1.503 121.988 120.400 0.142 0.000 2.383 187 D HA 0.343 4.998 4.640 0.025 0.000 0.252 187 D C -0.987 175.310 176.300 -0.005 0.000 1.166 187 D CA 0.749 54.767 54.000 0.029 0.000 0.879 187 D CB 1.222 42.072 40.800 0.083 0.000 1.164 187 D HN 0.690 nan 8.370 nan 0.000 0.462 188 S N 3.192 118.818 115.700 -0.123 0.000 2.572 188 S HA 0.313 4.799 4.470 0.025 0.000 0.274 188 S C 0.639 175.198 174.600 -0.068 0.000 1.150 188 S CA -0.757 57.388 58.200 -0.093 0.000 0.944 188 S CB 0.936 63.996 63.200 -0.234 0.000 1.071 188 S HN 0.462 nan 8.310 nan 0.000 0.479 189 R N 2.222 122.709 120.500 -0.022 0.000 2.285 189 R HA 0.056 4.411 4.340 0.025 0.000 0.213 189 R C 1.430 177.709 176.300 -0.034 0.000 1.068 189 R CA 1.094 57.181 56.100 -0.022 0.000 1.004 189 R CB 0.023 30.320 30.300 -0.005 0.000 0.873 189 R HN 0.689 nan 8.270 nan 0.000 0.467 190 E N -0.068 120.106 120.200 -0.043 0.000 2.274 190 E HA -0.037 4.328 4.350 0.025 0.000 0.194 190 E C -0.092 176.466 176.600 -0.070 0.000 0.996 190 E CA 0.643 57.014 56.400 -0.048 0.000 0.840 190 E CB 0.269 29.942 29.700 -0.045 0.000 0.772 190 E HN 0.155 nan 8.360 nan 0.000 0.491 191 T N 1.295 115.792 114.554 -0.096 0.000 2.761 191 T HA 0.182 4.547 4.350 0.025 0.000 0.296 191 T C -0.179 174.470 174.700 -0.085 0.000 0.934 191 T CA -0.081 61.953 62.100 -0.110 0.000 1.091 191 T CB 0.338 69.113 68.868 -0.155 0.000 0.896 191 T HN 0.065 nan 8.240 nan 0.000 0.515 192 N N 2.836 121.490 118.700 -0.077 0.000 2.751 192 N HA 0.406 5.161 4.740 0.025 0.000 0.238 192 N C -1.699 173.773 175.510 -0.063 0.000 1.351 192 N CA -0.240 52.773 53.050 -0.062 0.000 0.751 192 N CB 0.695 39.155 38.487 -0.045 0.000 1.342 192 N HN 0.274 nan 8.380 nan 0.000 0.540 193 V N 2.387 122.256 119.914 -0.076 0.000 2.569 193 V HA 0.383 4.518 4.120 0.025 0.000 0.301 193 V C -0.110 175.942 176.094 -0.071 0.000 1.044 193 V CA -0.723 61.530 62.300 -0.079 0.000 0.874 193 V CB 1.801 33.555 31.823 -0.116 0.000 1.002 193 V HN 0.123 nan 8.190 nan 0.000 0.424 194 V N 5.910 125.796 119.914 -0.047 0.000 2.465 194 V HA 0.379 4.514 4.120 0.025 0.000 0.279 194 V C 0.044 176.126 176.094 -0.020 0.000 1.045 194 V CA -0.561 61.721 62.300 -0.031 0.000 0.938 194 V CB 1.494 33.305 31.823 -0.020 0.000 0.986 194 V HN 0.537 nan 8.190 nan 0.000 0.467 195 L N 5.675 126.894 121.223 -0.006 0.000 2.417 195 L HA 0.468 4.823 4.340 0.025 0.000 0.268 195 L C 0.205 177.100 176.870 0.042 0.000 1.158 195 L CA 0.222 55.081 54.840 0.033 0.000 0.819 195 L CB 0.806 42.909 42.059 0.074 0.000 1.112 195 L HN 0.834 nan 8.230 nan 0.000 0.458 196 K N 2.007 122.446 120.400 0.064 0.000 2.502 196 K HA 0.691 5.026 4.320 0.025 0.000 0.257 196 K C -2.957 173.682 176.600 0.064 0.000 0.938 196 K CA -1.923 54.395 56.287 0.052 0.000 0.819 196 K CB 1.791 34.313 32.500 0.037 0.000 1.333 196 K HN 0.126 nan 8.250 nan 0.000 0.434 197 P HA 0.040 nan 4.420 nan 0.000 0.266 197 P C 0.594 177.920 177.300 0.044 0.000 1.195 197 P CA 1.130 64.255 63.100 0.042 0.000 0.768 197 P CB 0.638 32.354 31.700 0.027 0.000 0.838 198 G N 1.082 109.906 108.800 0.040 0.000 2.195 198 G HA2 -0.250 3.725 3.960 0.025 0.000 0.246 198 G HA3 -0.250 3.725 3.960 0.025 0.000 0.246 198 G C 0.141 175.083 174.900 0.069 0.000 0.984 198 G CA -0.210 44.915 45.100 0.042 0.000 0.633 198 G HN 0.464 nan 8.290 nan 0.000 0.525 199 M N 1.928 121.588 119.600 0.100 0.000 2.235 199 M HA 0.489 4.984 4.480 0.025 0.000 0.351 199 M C 0.611 177.000 176.300 0.149 0.000 1.178 199 M CA 0.630 56.028 55.300 0.163 0.000 1.143 199 M CB 1.156 33.904 32.600 0.248 0.000 1.530 199 M HN 0.389 nan 8.290 nan 0.000 0.461 200 T N 0.915 115.571 114.554 0.171 0.000 2.848 200 T HA 0.809 5.174 4.350 0.025 0.000 0.285 200 T C -0.813 173.992 174.700 0.176 0.000 0.995 200 T CA -0.762 61.374 62.100 0.060 0.000 0.970 200 T CB 0.953 69.857 68.868 0.060 0.000 0.976 200 T HN 0.608 nan 8.240 nan 0.000 0.441 201 F N -1.126 118.833 119.950 0.014 0.000 2.779 201 F HA 0.830 5.370 4.527 0.023 0.000 0.316 201 F C -0.478 175.292 175.800 -0.050 0.000 1.164 201 F CA -1.183 56.800 58.000 -0.028 0.000 0.924 201 F CB 0.946 39.936 39.000 -0.016 0.000 1.348 201 F HN 0.723 nan 8.300 nan 0.000 0.467 202 T N -0.408 114.201 114.554 0.091 0.000 2.945 202 T HA 0.823 5.188 4.350 0.025 0.000 0.286 202 T C -0.819 174.033 174.700 0.253 0.000 1.025 202 T CA -0.663 61.456 62.100 0.031 0.000 1.039 202 T CB 1.638 70.400 68.868 -0.176 0.000 1.068 202 T HN 0.719 nan 8.240 nan 0.000 0.497 203 I N 2.043 122.767 120.570 0.258 0.000 2.466 203 I HA 0.410 4.595 4.170 0.025 0.000 0.289 203 I C -0.284 176.024 176.117 0.318 0.000 1.026 203 I CA -0.734 60.792 61.300 0.376 0.000 1.078 203 I CB 1.920 40.123 38.000 0.338 0.000 1.249 203 I HN 0.973 nan 8.210 nan 0.000 0.429 204 E N 5.973 126.406 120.200 0.390 0.000 3.554 204 E HA 0.266 4.631 4.350 0.025 0.000 0.286 204 E C -2.910 173.519 176.600 -0.286 0.000 1.173 204 E CA -1.577 54.886 56.400 0.104 0.000 1.117 204 E CB 0.662 30.494 29.700 0.221 0.000 1.323 204 E HN 0.182 nan 8.360 nan 0.000 0.394 205 P HA 0.008 nan 4.420 nan 0.000 0.267 205 P C -0.466 176.701 177.300 -0.222 0.000 1.205 205 P CA 0.290 62.962 63.100 -0.714 0.000 0.765 205 P CB 0.657 32.165 31.700 -0.320 0.000 0.828 206 M N 2.885 122.409 119.600 -0.127 0.000 2.149 206 M HA 0.373 4.868 4.480 0.025 0.000 0.342 206 M C -0.501 175.787 176.300 -0.019 0.000 1.068 206 M CA -0.749 54.524 55.300 -0.045 0.000 0.991 206 M CB 1.747 34.336 32.600 -0.017 0.000 1.596 206 M HN 0.013 nan 8.290 nan 0.000 0.439 207 V N 3.165 123.056 119.914 -0.039 0.000 2.555 207 V HA 0.500 4.635 4.120 0.025 0.000 0.302 207 V C -0.484 175.542 176.094 -0.113 0.000 1.038 207 V CA -0.959 61.315 62.300 -0.044 0.000 0.887 207 V CB 2.013 33.813 31.823 -0.038 0.000 0.991 207 V HN 0.752 nan 8.190 nan 0.000 0.434 208 N N 2.161 120.807 118.700 -0.089 0.000 2.405 208 N HA 0.563 5.318 4.740 0.025 0.000 0.299 208 N C 0.835 176.244 175.510 -0.168 0.000 1.075 208 N CA -0.120 52.861 53.050 -0.115 0.000 0.884 208 N CB 2.058 40.522 38.487 -0.038 0.000 1.194 208 N HN 0.734 nan 8.380 nan 0.000 0.491 209 A N 1.365 124.043 122.820 -0.236 0.000 1.969 209 A HA 0.101 4.436 4.320 0.025 0.000 0.218 209 A C 1.295 178.954 177.584 0.125 0.000 1.169 209 A CA 1.738 53.661 52.037 -0.189 0.000 0.635 209 A CB -0.590 18.321 19.000 -0.149 0.000 0.810 209 A HN 0.641 nan 8.150 nan 0.000 0.445 210 G N -0.771 108.058 108.800 0.049 0.000 3.365 210 G HA2 0.450 4.425 3.960 0.025 0.000 0.185 210 G HA3 0.450 4.425 3.960 0.025 0.000 0.185 210 G C -0.344 174.590 174.900 0.057 0.000 1.565 210 G CA -0.379 44.758 45.100 0.062 0.000 0.984 210 G HN 0.222 nan 8.290 nan 0.000 0.604 211 K N 0.261 120.679 120.400 0.030 0.000 2.126 211 K HA 0.262 4.597 4.320 0.025 0.000 0.257 211 K C 1.557 178.164 176.600 0.011 0.000 1.007 211 K CA -0.254 56.045 56.287 0.020 0.000 0.928 211 K CB 1.497 34.003 32.500 0.010 0.000 1.013 211 K HN 0.494 nan 8.250 nan 0.000 0.473 212 K N 0.167 120.568 120.400 0.002 0.000 2.288 212 K HA -0.044 4.291 4.320 0.025 0.000 0.201 212 K C -0.399 176.197 176.600 -0.008 0.000 1.048 212 K CA 0.903 57.185 56.287 -0.007 0.000 0.956 212 K CB 0.043 32.524 32.500 -0.031 0.000 0.746 212 K HN 0.359 nan 8.250 nan 0.000 0.461 213 E N 1.994 122.189 120.200 -0.007 0.000 2.452 213 E HA 0.081 4.446 4.350 0.025 0.000 0.261 213 E C 0.083 176.687 176.600 0.007 0.000 0.987 213 E CA 0.253 56.651 56.400 -0.003 0.000 0.926 213 E CB 0.432 30.129 29.700 -0.005 0.000 0.934 213 E HN 0.469 nan 8.360 nan 0.000 0.452 214 I N -2.419 118.162 120.570 0.018 0.000 3.002 214 I HA 0.919 5.104 4.170 0.025 0.000 0.310 214 I C -0.326 175.810 176.117 0.032 0.000 1.087 214 I CA -1.397 59.921 61.300 0.030 0.000 1.017 214 I CB 2.083 40.120 38.000 0.061 0.000 1.226 214 I HN 0.343 nan 8.210 nan 0.000 0.443 215 R N 1.490 122.009 120.500 0.031 0.000 2.564 215 R HA 0.684 5.039 4.340 0.025 0.000 0.284 215 R C -0.859 175.464 176.300 0.038 0.000 1.031 215 R CA -0.644 55.474 56.100 0.030 0.000 0.904 215 R CB 0.963 31.273 30.300 0.018 0.000 1.199 215 R HN 0.777 nan 8.270 nan 0.000 0.443 216 T N 4.825 119.406 114.554 0.044 0.000 2.794 216 T HA 0.413 4.778 4.350 0.025 0.000 0.296 216 T C 0.755 175.478 174.700 0.039 0.000 0.949 216 T CA -0.378 61.752 62.100 0.050 0.000 1.101 216 T CB 0.375 69.272 68.868 0.049 0.000 0.905 216 T HN 0.556 nan 8.240 nan 0.000 0.516 217 M N 2.706 122.338 119.600 0.054 0.000 2.157 217 M HA 0.244 4.739 4.480 0.025 0.000 0.304 217 M C 1.881 178.206 176.300 0.043 0.000 1.171 217 M CA -0.239 55.092 55.300 0.051 0.000 1.157 217 M CB -0.189 32.452 32.600 0.068 0.000 1.403 217 M HN 0.766 nan 8.290 nan 0.000 0.473 218 K N 0.880 121.302 120.400 0.037 0.000 2.362 218 K HA -0.139 4.196 4.320 0.025 0.000 0.200 218 K C 0.968 177.593 176.600 0.041 0.000 1.046 218 K CA 1.894 58.198 56.287 0.028 0.000 0.952 218 K CB -1.292 31.221 32.500 0.022 0.000 0.753 218 K HN 0.837 nan 8.250 nan 0.000 0.466 219 D N -1.956 118.489 120.400 0.076 0.000 2.312 219 D HA 0.070 4.725 4.640 0.025 0.000 0.211 219 D C 1.355 177.729 176.300 0.124 0.000 0.964 219 D CA 1.128 55.203 54.000 0.125 0.000 0.877 219 D CB -0.329 40.580 40.800 0.181 0.000 0.924 219 D HN 0.675 nan 8.370 nan 0.000 0.515 220 G N -1.067 107.754 108.800 0.036 0.000 2.176 220 G HA2 -0.306 3.669 3.960 0.025 0.000 0.253 220 G HA3 -0.306 3.669 3.960 0.025 0.000 0.253 220 G C 0.551 175.287 174.900 -0.274 0.000 0.979 220 G CA 0.394 45.411 45.100 -0.139 0.000 0.641 220 G HN 0.399 nan 8.290 nan 0.000 0.530 221 W N -0.226 121.154 121.300 0.132 0.000 3.875 221 W HA 0.333 5.008 4.660 0.024 0.000 0.221 221 W C 1.317 177.962 176.519 0.209 0.000 0.947 221 W CA 0.635 58.107 57.345 0.213 0.000 2.039 221 W CB -0.231 29.381 29.460 0.254 0.000 0.954 221 W HN 0.139 nan 8.180 nan 0.000 0.792 222 T N 2.896 117.688 114.554 0.396 0.000 2.905 222 T HA 0.229 4.595 4.350 0.025 0.000 0.299 222 T C -0.143 174.626 174.700 0.114 0.000 1.024 222 T CA 0.380 62.615 62.100 0.225 0.000 1.151 222 T CB 0.596 69.562 68.868 0.164 0.000 0.987 222 T HN -0.315 nan 8.240 nan 0.000 0.535 223 V N 4.971 124.897 119.914 0.020 0.000 2.495 223 V HA 0.492 4.627 4.120 0.025 0.000 0.298 223 V C 0.120 176.192 176.094 -0.037 0.000 1.031 223 V CA -0.777 61.502 62.300 -0.036 0.000 0.871 223 V CB 1.852 33.569 31.823 -0.177 0.000 0.988 223 V HN 0.760 nan 8.190 nan 0.000 0.432 224 K N 1.459 121.853 120.400 -0.010 0.000 2.400 224 K HA 0.621 4.956 4.320 0.025 0.000 0.246 224 K C -0.219 176.376 176.600 -0.009 0.000 0.995 224 K CA -0.790 55.490 56.287 -0.012 0.000 0.840 224 K CB 2.301 34.802 32.500 0.002 0.000 1.293 224 K HN 0.799 nan 8.250 nan 0.000 0.445 225 T N -1.115 113.431 114.554 -0.014 0.000 2.918 225 T HA 0.134 4.500 4.350 0.025 0.000 0.302 225 T C 1.337 176.035 174.700 -0.002 0.000 1.045 225 T CA -0.146 61.948 62.100 -0.010 0.000 1.114 225 T CB 1.177 70.035 68.868 -0.017 0.000 0.965 225 T HN 0.689 nan 8.240 nan 0.000 0.540 226 K N 1.568 121.969 120.400 0.001 0.000 2.097 226 K HA -0.077 4.258 4.320 0.025 0.000 0.205 226 K C 1.525 178.126 176.600 0.002 0.000 1.050 226 K CA 1.656 57.945 56.287 0.003 0.000 0.938 226 K CB -1.063 31.439 32.500 0.003 0.000 0.718 226 K HN 0.968 nan 8.250 nan 0.000 0.442 227 D N -1.639 118.761 120.400 0.001 0.000 2.328 227 D HA 0.033 4.688 4.640 0.025 0.000 0.221 227 D C 0.220 176.520 176.300 0.001 0.000 1.072 227 D CA 0.236 54.237 54.000 0.002 0.000 0.850 227 D CB 0.120 40.923 40.800 0.005 0.000 0.922 227 D HN 0.132 nan 8.370 nan 0.000 0.516 228 R N -1.231 119.268 120.500 -0.002 0.000 3.953 228 R HA -0.166 4.189 4.340 0.025 0.000 0.340 228 R C 0.811 177.106 176.300 -0.008 0.000 1.195 228 R CA 0.810 56.907 56.100 -0.004 0.000 0.929 228 R CB -3.510 26.790 30.300 -0.001 0.000 1.402 228 R HN 0.782 nan 8.270 nan 0.000 0.540 229 S N -0.302 115.392 115.700 -0.010 0.000 2.608 229 S HA 0.632 5.117 4.470 0.025 0.000 0.261 229 S C 0.814 175.391 174.600 -0.038 0.000 1.314 229 S CA -0.940 57.250 58.200 -0.017 0.000 0.992 229 S CB 0.837 64.031 63.200 -0.010 0.000 0.935 229 S HN 0.421 nan 8.310 nan 0.000 0.564 230 L N 1.571 122.761 121.223 -0.056 0.000 2.452 230 L HA 0.415 4.770 4.340 0.025 0.000 0.267 230 L C 0.678 177.481 176.870 -0.111 0.000 1.188 230 L CA -0.209 54.584 54.840 -0.077 0.000 0.821 230 L CB 1.073 43.078 42.059 -0.090 0.000 1.102 230 L HN 0.802 nan 8.230 nan 0.000 0.470 231 S N 1.154 116.792 115.700 -0.103 0.000 2.538 231 S HA 0.841 5.326 4.470 0.025 0.000 0.288 231 S C -0.901 173.630 174.600 -0.117 0.000 1.108 231 S CA -0.426 57.705 58.200 -0.114 0.000 0.971 231 S CB 1.689 64.837 63.200 -0.086 0.000 1.041 231 S HN 0.716 nan 8.310 nan 0.000 0.483 232 A N 3.056 125.800 122.820 -0.126 0.000 2.469 232 A HA 0.884 5.219 4.320 0.025 0.000 0.299 232 A C -0.940 176.592 177.584 -0.087 0.000 1.098 232 A CA -0.635 51.333 52.037 -0.114 0.000 0.737 232 A CB 1.901 20.843 19.000 -0.096 0.000 1.312 232 A HN 0.799 nan 8.150 nan 0.000 0.414 233 Q N 0.160 119.886 119.800 -0.124 0.000 2.391 233 Q HA 0.629 4.984 4.340 0.025 0.000 0.279 233 Q C -2.363 173.526 176.000 -0.186 0.000 1.028 233 Q CA -0.445 55.306 55.803 -0.086 0.000 0.836 233 Q CB 1.940 30.624 28.738 -0.090 0.000 1.414 233 Q HN 0.749 nan 8.270 nan 0.000 0.397 234 Y N 0.331 120.566 120.300 -0.108 0.000 2.553 234 Y HA 0.501 5.067 4.550 0.026 0.000 0.347 234 Y C -0.761 175.073 175.900 -0.111 0.000 1.019 234 Y CA -0.656 57.361 58.100 -0.138 0.000 1.032 234 Y CB 2.623 40.976 38.460 -0.178 0.000 1.284 234 Y HN 0.671 nan 8.280 nan 0.000 0.466 235 E N 1.527 121.733 120.200 0.011 0.000 2.343 235 E HA 0.441 4.806 4.350 0.025 0.000 0.278 235 E C -1.999 174.540 176.600 -0.102 0.000 0.910 235 E CA -0.689 55.720 56.400 0.016 0.000 0.757 235 E CB 1.537 31.280 29.700 0.072 0.000 1.218 235 E HN 0.668 nan 8.360 nan 0.000 0.435 236 H N 1.036 120.176 119.070 0.116 0.000 2.895 236 H HA 0.374 4.943 4.556 0.023 0.000 0.373 236 H C -1.037 174.308 175.328 0.028 0.000 1.174 236 H CA -0.525 55.569 56.048 0.077 0.000 1.144 236 H CB 2.364 32.170 29.762 0.074 0.000 1.793 236 H HN 0.424 nan 8.280 nan 0.000 0.551 237 T N 4.006 118.656 114.554 0.161 0.000 2.795 237 T HA 0.550 4.915 4.350 0.025 0.000 0.282 237 T C 0.655 175.317 174.700 -0.062 0.000 0.980 237 T CA -0.555 61.561 62.100 0.026 0.000 1.012 237 T CB 0.253 69.150 68.868 0.049 0.000 0.936 237 T HN 0.471 nan 8.240 nan 0.000 0.457 238 I N -0.018 120.434 120.570 -0.198 0.000 3.145 238 I HA 0.915 5.101 4.170 0.025 0.000 0.313 238 I C -1.139 174.806 176.117 -0.287 0.000 1.122 238 I CA -1.391 59.758 61.300 -0.252 0.000 0.987 238 I CB 2.135 39.937 38.000 -0.330 0.000 1.236 238 I HN 0.382 nan 8.210 nan 0.000 0.453 239 V N 3.585 123.373 119.914 -0.210 0.000 2.656 239 V HA 0.536 4.671 4.120 0.025 0.000 0.307 239 V C -0.503 175.519 176.094 -0.120 0.000 1.051 239 V CA -0.571 61.641 62.300 -0.147 0.000 0.893 239 V CB 2.037 33.813 31.823 -0.078 0.000 0.999 239 V HN 0.622 nan 8.190 nan 0.000 0.426 240 V N 6.668 126.544 119.914 -0.064 0.000 2.555 240 V HA 0.409 4.544 4.120 0.025 0.000 0.286 240 V C 0.889 176.987 176.094 0.006 0.000 1.044 240 V CA 0.570 62.870 62.300 0.000 0.000 1.026 240 V CB 1.102 32.976 31.823 0.085 0.000 0.981 240 V HN 1.106 nan 8.190 nan 0.000 0.480 241 T N 0.178 114.737 114.554 0.007 0.000 2.889 241 T HA 0.294 4.659 4.350 0.025 0.000 0.278 241 T C 0.784 175.497 174.700 0.021 0.000 0.995 241 T CA -0.632 61.471 62.100 0.006 0.000 0.966 241 T CB 1.196 70.061 68.868 -0.006 0.000 1.237 241 T HN 0.487 nan 8.240 nan 0.000 0.591 242 D N 1.150 121.559 120.400 0.015 0.000 2.149 242 D HA -0.101 4.554 4.640 0.025 0.000 0.198 242 D C 1.313 177.631 176.300 0.031 0.000 0.990 242 D CA 1.427 55.438 54.000 0.019 0.000 0.839 242 D CB -0.069 40.737 40.800 0.011 0.000 0.948 242 D HN 0.782 nan 8.370 nan 0.000 0.460 243 N N -1.021 117.704 118.700 0.041 0.000 2.305 243 N HA 0.195 4.950 4.740 0.025 0.000 0.248 243 N C 0.692 176.292 175.510 0.150 0.000 1.290 243 N CA 0.133 53.228 53.050 0.075 0.000 0.873 243 N CB 1.527 40.046 38.487 0.053 0.000 1.261 243 N HN 0.173 nan 8.380 nan 0.000 0.504 244 G N 0.310 109.188 108.800 0.130 0.000 2.601 244 G HA2 0.305 4.280 3.960 0.025 0.000 0.080 244 G HA3 0.305 4.280 3.960 0.025 0.000 0.080 244 G C -1.621 173.327 174.900 0.080 0.000 1.046 244 G CA 0.091 45.312 45.100 0.203 0.000 1.143 244 G HN 0.769 nan 8.290 nan 0.000 0.507 245 C N -0.972 118.343 119.300 0.024 0.000 3.318 245 C HA 0.894 5.369 4.460 0.025 0.000 0.322 245 C C -1.066 173.882 174.990 -0.069 0.000 1.398 245 C CA -0.477 58.523 59.018 -0.031 0.000 1.339 245 C CB 1.279 28.991 27.740 -0.047 0.000 1.668 245 C HN 1.161 nan 8.230 nan 0.000 0.462 246 E N 0.863 121.007 120.200 -0.093 0.000 2.234 246 E HA 0.667 5.032 4.350 0.025 0.000 0.266 246 E C -1.449 175.071 176.600 -0.133 0.000 0.877 246 E CA -0.660 55.677 56.400 -0.105 0.000 0.758 246 E CB 1.526 31.175 29.700 -0.085 0.000 1.170 246 E HN 0.699 nan 8.360 nan 0.000 0.415 247 I N 6.192 126.667 120.570 -0.159 0.000 2.301 247 I HA 0.087 4.272 4.170 0.025 0.000 0.292 247 I C 1.161 177.181 176.117 -0.161 0.000 1.046 247 I CA -0.172 61.006 61.300 -0.203 0.000 1.282 247 I CB 0.839 38.641 38.000 -0.329 0.000 1.409 247 I HN 0.646 nan 8.210 nan 0.000 0.484 248 L N 4.212 125.369 121.223 -0.110 0.000 2.217 248 L HA -0.067 4.288 4.340 0.025 0.000 0.211 248 L C 1.753 178.613 176.870 -0.018 0.000 1.107 248 L CA 1.022 55.829 54.840 -0.056 0.000 0.783 248 L CB -0.513 41.526 42.059 -0.034 0.000 0.919 248 L HN 0.742 nan 8.230 nan 0.000 0.442 249 T N -2.508 112.052 114.554 0.010 0.000 3.258 249 T HA 0.274 4.639 4.350 0.025 0.000 0.263 249 T C 0.108 174.880 174.700 0.120 0.000 0.983 249 T CA -0.410 61.765 62.100 0.125 0.000 0.907 249 T CB -0.233 68.805 68.868 0.284 0.000 1.096 249 T HN -0.081 nan 8.240 nan 0.000 0.556 250 L N 2.433 123.615 121.223 -0.068 0.000 2.485 250 L HA 0.368 4.723 4.340 0.025 0.000 0.275 250 L C 0.408 177.318 176.870 0.065 0.000 1.207 250 L CA 0.371 55.169 54.840 -0.071 0.000 0.855 250 L CB 0.362 42.335 42.059 -0.144 0.000 1.114 250 L HN 0.264 nan 8.230 nan 0.000 0.485 251 R N 2.143 122.717 120.500 0.123 0.000 2.923 251 R HA 0.321 4.676 4.340 0.025 0.000 0.252 251 R C 1.140 177.483 176.300 0.072 0.000 1.130 251 R CA -0.908 55.255 56.100 0.104 0.000 1.043 251 R CB 1.318 31.695 30.300 0.128 0.000 1.205 251 R HN 0.365 nan 8.270 nan 0.000 0.495 252 K N 0.830 121.265 120.400 0.060 0.000 2.152 252 K HA -0.130 4.205 4.320 0.025 0.000 0.206 252 K C 1.217 177.846 176.600 0.050 0.000 1.048 252 K CA 2.036 58.350 56.287 0.045 0.000 0.933 252 K CB -0.563 31.961 32.500 0.041 0.000 0.721 252 K HN 0.761 nan 8.250 nan 0.000 0.447 253 D N -0.307 120.132 120.400 0.065 0.000 2.349 253 D HA -0.047 4.608 4.640 0.025 0.000 0.215 253 D C -0.002 176.355 176.300 0.095 0.000 1.016 253 D CA 0.083 54.123 54.000 0.066 0.000 0.870 253 D CB -0.256 40.576 40.800 0.054 0.000 0.917 253 D HN 0.182 nan 8.370 nan 0.000 0.524 254 D N 1.243 121.718 120.400 0.125 0.000 2.399 254 D HA 0.028 4.683 4.640 0.025 0.000 0.241 254 D C 0.925 177.296 176.300 0.118 0.000 1.133 254 D CA 0.634 54.752 54.000 0.196 0.000 0.890 254 D CB 1.523 42.434 40.800 0.185 0.000 1.201 254 D HN 0.171 nan 8.370 nan 0.000 0.432 255 T N -0.323 114.335 114.554 0.172 0.000 3.215 255 T HA 0.351 4.716 4.350 0.025 0.000 0.271 255 T C 0.557 175.201 174.700 -0.094 0.000 1.012 255 T CA -0.461 61.680 62.100 0.067 0.000 0.899 255 T CB -0.091 68.856 68.868 0.131 0.000 1.089 255 T HN 0.284 nan 8.240 nan 0.000 0.552 256 I N 1.888 122.289 120.570 -0.283 0.000 2.646 256 I HA 0.553 4.738 4.170 0.025 0.000 0.299 256 I C -2.557 173.393 176.117 -0.278 0.000 1.036 256 I CA -3.020 58.009 61.300 -0.451 0.000 1.074 256 I CB 2.456 39.851 38.000 -1.008 0.000 1.258 256 I HN -0.052 nan 8.210 nan 0.000 0.430 257 P HA 0.213 nan 4.420 nan 0.000 0.274 257 P C -0.116 177.074 177.300 -0.184 0.000 1.231 257 P CA -0.294 62.705 63.100 -0.168 0.000 0.790 257 P CB 1.022 32.638 31.700 -0.140 0.000 0.951 258 A N 2.714 125.445 122.820 -0.148 0.000 1.969 258 A HA 0.004 4.339 4.320 0.025 0.000 0.218 258 A C 0.964 178.465 177.584 -0.139 0.000 1.169 258 A CA 1.218 53.165 52.037 -0.149 0.000 0.635 258 A CB -0.470 18.463 19.000 -0.113 0.000 0.810 258 A HN 0.468 nan 8.150 nan 0.000 0.445 259 I N 0.589 121.086 120.570 -0.122 0.000 2.389 259 I HA 0.399 4.584 4.170 0.025 0.000 0.288 259 I C -1.032 175.008 176.117 -0.129 0.000 0.999 259 I CA -0.409 60.824 61.300 -0.111 0.000 1.129 259 I CB 1.346 39.293 38.000 -0.088 0.000 1.288 259 I HN 0.070 nan 8.210 nan 0.000 0.444 260 I N 5.654 126.143 120.570 -0.134 0.000 2.362 260 I HA 0.277 4.462 4.170 0.025 0.000 0.289 260 I C 0.082 176.066 176.117 -0.222 0.000 0.994 260 I CA -0.162 61.026 61.300 -0.187 0.000 1.158 260 I CB 1.652 39.546 38.000 -0.176 0.000 1.315 260 I HN 0.533 nan 8.210 nan 0.000 0.451 261 S N 4.875 120.403 115.700 -0.287 0.000 2.503 261 S HA 0.585 5.070 4.470 0.025 0.000 0.301 261 S C -0.712 173.635 174.600 -0.421 0.000 1.087 261 S CA -0.936 57.117 58.200 -0.246 0.000 1.042 261 S CB 1.416 64.541 63.200 -0.125 0.000 1.043 261 S HN 0.440 nan 8.310 nan 0.000 0.489 262 H N 0.671 119.728 119.070 -0.023 0.000 2.469 262 H HA 0.789 5.363 4.556 0.031 0.000 0.342 262 H C 0.092 175.412 175.328 -0.014 0.000 1.115 262 H CA 0.030 56.068 56.048 -0.017 0.000 1.204 262 H CB 1.627 31.382 29.762 -0.012 0.000 1.492 262 H HN 0.998 nan 8.280 nan 0.000 0.499 263 D N 0.000 120.453 120.400 0.089 0.000 6.856 263 D HA 0.000 4.655 4.640 0.025 0.000 0.175 263 D CA 0.000 54.028 54.000 0.047 0.000 0.868 263 D CB 0.000 40.809 40.800 0.015 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683