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 1c23_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGQGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 I N 2.402 122.992 120.570 0.033 0.000 2.396 3 I HA 0.316 4.501 4.170 0.025 0.000 0.289 3 I C 1.016 177.167 176.117 0.056 0.000 1.056 3 I CA 0.050 61.377 61.300 0.046 0.000 1.365 3 I CB 1.233 39.253 38.000 0.034 0.000 1.407 3 I HN 0.648 nan 8.210 nan 0.000 0.509 4 S N 7.969 123.713 115.700 0.073 0.000 2.545 4 S HA 0.452 4.937 4.470 0.025 0.000 0.275 4 S C -0.361 174.293 174.600 0.089 0.000 1.299 4 S CA -0.772 57.475 58.200 0.079 0.000 1.048 4 S CB 0.871 64.125 63.200 0.091 0.000 0.938 4 S HN 0.389 nan 8.310 nan 0.000 0.496 5 I N 2.871 123.488 120.570 0.078 0.000 2.336 5 I HA 0.390 4.575 4.170 0.025 0.000 0.292 5 I C 0.143 176.309 176.117 0.082 0.000 0.991 5 I CA -0.743 60.603 61.300 0.076 0.000 1.227 5 I CB 1.304 39.339 38.000 0.058 0.000 1.366 5 I HN 0.652 nan 8.210 nan 0.000 0.466 6 K N 3.229 123.680 120.400 0.085 0.000 2.270 6 K HA 0.277 4.612 4.320 0.025 0.000 0.276 6 K C 0.350 176.980 176.600 0.051 0.000 1.023 6 K CA -0.092 56.245 56.287 0.085 0.000 0.955 6 K CB 0.625 33.173 32.500 0.080 0.000 0.975 6 K HN 0.585 nan 8.250 nan 0.000 0.471 7 T N 2.207 116.789 114.554 0.048 0.000 2.816 7 T HA 0.216 4.581 4.350 0.025 0.000 0.282 7 T C -1.666 173.029 174.700 -0.009 0.000 0.993 7 T CA -2.272 59.842 62.100 0.023 0.000 0.994 7 T CB 0.494 69.382 68.868 0.032 0.000 1.025 7 T HN 0.278 nan 8.240 nan 0.000 0.529 8 P HA -0.017 nan 4.420 nan 0.000 0.218 8 P C 0.909 178.172 177.300 -0.062 0.000 1.149 8 P CA 1.003 64.082 63.100 -0.035 0.000 0.817 8 P CB 0.151 31.836 31.700 -0.024 0.000 0.785 9 E N -0.554 119.614 120.200 -0.053 0.000 2.107 9 E HA -0.137 4.228 4.350 0.025 0.000 0.191 9 E C 1.712 178.209 176.600 -0.172 0.000 0.982 9 E CA 0.996 57.349 56.400 -0.079 0.000 0.809 9 E CB -1.034 28.646 29.700 -0.033 0.000 0.756 9 E HN 0.251 nan 8.360 nan 0.000 0.459 10 D N 0.191 120.495 120.400 -0.160 0.000 2.117 10 D HA -0.116 4.539 4.640 0.025 0.000 0.197 10 D C 1.907 177.926 176.300 -0.469 0.000 0.987 10 D CA 0.803 54.586 54.000 -0.363 0.000 0.829 10 D CB -0.166 40.613 40.800 -0.036 0.000 0.961 10 D HN 0.180 nan 8.370 nan 0.000 0.460 11 I N 1.017 121.453 120.570 -0.224 0.000 2.286 11 I HA -0.200 3.985 4.170 0.025 0.000 0.248 11 I C 2.347 178.348 176.117 -0.193 0.000 1.115 11 I CA 0.962 62.158 61.300 -0.173 0.000 1.392 11 I CB -0.063 37.883 38.000 -0.090 0.000 1.065 11 I HN -0.145 nan 8.210 nan 0.000 0.418 12 E N 1.010 121.097 120.200 -0.189 0.000 2.110 12 E HA -0.204 4.161 4.350 0.025 0.000 0.193 12 E C 2.123 178.606 176.600 -0.195 0.000 0.988 12 E CA 1.247 57.554 56.400 -0.155 0.000 0.804 12 E CB -0.017 29.613 29.700 -0.116 0.000 0.745 12 E HN 0.418 nan 8.360 nan 0.000 0.458 13 K N -0.427 119.766 120.400 -0.345 0.000 2.155 13 K HA 0.032 4.367 4.320 0.025 0.000 0.203 13 K C 2.165 178.591 176.600 -0.289 0.000 1.052 13 K CA 0.939 56.997 56.287 -0.381 0.000 0.948 13 K CB 0.005 32.093 32.500 -0.685 0.000 0.728 13 K HN 0.124 nan 8.250 nan 0.000 0.448 14 M N -0.019 119.383 119.600 -0.330 0.000 2.229 14 M HA -0.098 4.397 4.480 0.025 0.000 0.264 14 M C 1.879 178.145 176.300 -0.055 0.000 1.063 14 M CA 1.415 56.649 55.300 -0.110 0.000 1.114 14 M CB -0.414 32.143 32.600 -0.071 0.000 1.387 14 M HN 0.087 nan 8.290 nan 0.000 0.420 15 R N 0.041 120.491 120.500 -0.082 0.000 2.096 15 R HA -0.069 4.286 4.340 0.025 0.000 0.235 15 R C 2.275 178.556 176.300 -0.032 0.000 1.127 15 R CA 1.015 57.083 56.100 -0.053 0.000 0.968 15 R CB -0.355 29.908 30.300 -0.061 0.000 0.861 15 R HN 0.206 nan 8.270 nan 0.000 0.440 16 V N 0.665 120.557 119.914 -0.038 0.000 2.323 16 V HA -0.187 3.948 4.120 0.025 0.000 0.244 16 V C 2.389 178.487 176.094 0.006 0.000 1.041 16 V CA 1.927 64.218 62.300 -0.015 0.000 1.025 16 V CB -0.602 31.209 31.823 -0.020 0.000 0.656 16 V HN 0.385 nan 8.190 nan 0.000 0.451 17 A N 0.472 123.301 122.820 0.015 0.000 1.933 17 A HA -0.096 4.239 4.320 0.025 0.000 0.218 17 A C 2.375 179.981 177.584 0.036 0.000 1.175 17 A CA 1.975 54.031 52.037 0.031 0.000 0.628 17 A CB -1.156 17.882 19.000 0.063 0.000 0.814 17 A HN 0.535 nan 8.150 nan 0.000 0.444 18 G N -0.707 108.114 108.800 0.035 0.000 2.404 18 G HA2 -0.219 3.756 3.960 0.025 0.000 0.215 18 G HA3 -0.219 3.756 3.960 0.025 0.000 0.215 18 G C 1.709 176.638 174.900 0.048 0.000 1.174 18 G CA 1.127 46.253 45.100 0.043 0.000 0.780 18 G HN 0.464 nan 8.290 nan 0.000 0.537 19 R N 0.426 120.946 120.500 0.033 0.000 2.092 19 R HA 0.164 4.519 4.340 0.025 0.000 0.231 19 R C 2.571 178.908 176.300 0.061 0.000 1.119 19 R CA 0.812 56.937 56.100 0.041 0.000 0.970 19 R CB -0.830 29.485 30.300 0.025 0.000 0.864 19 R HN 0.410 nan 8.270 nan 0.000 0.440 20 L N -0.470 120.786 121.223 0.055 0.000 2.017 20 L HA -0.140 4.215 4.340 0.025 0.000 0.208 20 L C 2.366 179.290 176.870 0.090 0.000 1.073 20 L CA 1.582 56.464 54.840 0.070 0.000 0.745 20 L CB -0.718 41.365 42.059 0.039 0.000 0.894 20 L HN 0.288 nan 8.230 nan 0.000 0.432 21 A N -0.110 122.754 122.820 0.072 0.000 1.933 21 A HA -0.142 4.193 4.320 0.025 0.000 0.218 21 A C 2.511 180.153 177.584 0.096 0.000 1.175 21 A CA 1.638 53.721 52.037 0.077 0.000 0.628 21 A CB -0.603 18.436 19.000 0.065 0.000 0.814 21 A HN 0.419 nan 8.150 nan 0.000 0.444 22 A N -0.389 122.492 122.820 0.101 0.000 1.933 22 A HA -0.178 4.157 4.320 0.025 0.000 0.218 22 A C 2.008 179.654 177.584 0.104 0.000 1.175 22 A CA 1.755 53.860 52.037 0.113 0.000 0.628 22 A CB -0.518 18.549 19.000 0.111 0.000 0.814 22 A HN 0.661 nan 8.150 nan 0.000 0.444 23 E N -0.175 120.090 120.200 0.108 0.000 2.153 23 E HA -0.122 4.243 4.350 0.025 0.000 0.194 23 E C 1.781 178.425 176.600 0.074 0.000 0.988 23 E CA 1.223 57.692 56.400 0.114 0.000 0.811 23 E CB -0.104 29.698 29.700 0.169 0.000 0.746 23 E HN 0.346 nan 8.360 nan 0.000 0.466 24 V N 1.220 121.191 119.914 0.095 0.000 2.343 24 V HA -0.267 3.868 4.120 0.025 0.000 0.247 24 V C 2.362 178.458 176.094 0.004 0.000 1.051 24 V CA 1.423 63.730 62.300 0.013 0.000 1.036 24 V CB -0.395 31.480 31.823 0.087 0.000 0.654 24 V HN 0.357 nan 8.190 nan 0.000 0.451 25 L N -0.409 120.866 121.223 0.086 0.000 2.093 25 L HA -0.173 4.182 4.340 0.025 0.000 0.208 25 L C 2.544 179.523 176.870 0.182 0.000 1.085 25 L CA 1.618 56.562 54.840 0.174 0.000 0.755 25 L CB -0.615 41.547 42.059 0.172 0.000 0.904 25 L HN 0.391 nan 8.230 nan 0.000 0.435 26 E N -0.358 119.904 120.200 0.104 0.000 2.106 26 E HA -0.229 4.136 4.350 0.025 0.000 0.192 26 E C 2.211 178.840 176.600 0.047 0.000 0.984 26 E CA 0.939 57.394 56.400 0.090 0.000 0.806 26 E CB -0.121 29.618 29.700 0.065 0.000 0.750 26 E HN 0.346 nan 8.360 nan 0.000 0.458 27 M N 0.865 120.440 119.600 -0.040 0.000 2.175 27 M HA -0.115 4.380 4.480 0.025 0.000 0.264 27 M C 2.142 178.436 176.300 -0.009 0.000 1.063 27 M CA 1.261 56.486 55.300 -0.126 0.000 1.119 27 M CB -0.145 32.165 32.600 -0.484 0.000 1.377 27 M HN 0.150 nan 8.290 nan 0.000 0.415 28 I N 0.993 121.565 120.570 0.004 0.000 2.761 28 I HA -0.167 4.018 4.170 0.025 0.000 0.261 28 I C 2.102 178.250 176.117 0.051 0.000 1.198 28 I CA 1.009 62.349 61.300 0.068 0.000 1.482 28 I CB -0.469 37.475 38.000 -0.093 0.000 1.100 28 I HN 0.426 nan 8.210 nan 0.000 0.445 29 E N 1.256 121.477 120.200 0.035 0.000 2.113 29 E HA -0.264 4.101 4.350 0.025 0.000 0.210 29 E C -0.695 175.875 176.600 -0.050 0.000 1.040 29 E CA 2.230 58.655 56.400 0.043 0.000 0.847 29 E CB -0.929 28.903 29.700 0.220 0.000 0.755 29 E HN 0.360 nan 8.360 nan 0.000 0.459 30 P HA -0.143 nan 4.420 nan 0.000 0.225 30 P C 0.300 177.411 177.300 -0.316 0.000 1.148 30 P CA 1.306 64.254 63.100 -0.253 0.000 0.779 30 P CB -0.223 31.241 31.700 -0.394 0.000 0.780 31 Y N -1.154 119.075 120.300 -0.118 0.000 2.511 31 Y HA 0.063 4.628 4.550 0.025 0.000 0.279 31 Y C 1.124 176.939 175.900 -0.142 0.000 1.157 31 Y CA -0.199 57.829 58.100 -0.119 0.000 1.300 31 Y CB -0.144 38.237 38.460 -0.131 0.000 1.052 31 Y HN -0.325 nan 8.280 nan 0.000 0.529 32 V N 4.295 124.178 119.914 -0.052 0.000 2.326 32 V HA 0.098 4.233 4.120 0.025 0.000 0.249 32 V C -0.054 176.009 176.094 -0.052 0.000 1.114 32 V CA -0.179 62.048 62.300 -0.121 0.000 1.028 32 V CB -1.100 30.537 31.823 -0.310 0.000 1.170 32 V HN 0.211 nan 8.190 nan 0.000 0.494 33 K N 4.221 124.605 120.400 -0.027 0.000 2.495 33 K HA 0.683 5.018 4.320 0.025 0.000 0.268 33 K C -3.305 173.290 176.600 -0.009 0.000 1.008 33 K CA -2.373 53.906 56.287 -0.014 0.000 0.882 33 K CB 1.689 34.181 32.500 -0.014 0.000 1.443 33 K HN 0.050 nan 8.250 nan 0.000 0.447 34 P HA 0.005 nan 4.420 nan 0.000 0.265 34 P C 0.618 177.916 177.300 -0.003 0.000 1.193 34 P CA 1.238 64.336 63.100 -0.003 0.000 0.765 34 P CB 0.368 32.068 31.700 -0.000 0.000 0.823 35 G N 1.176 109.974 108.800 -0.004 0.000 2.217 35 G HA2 -0.205 3.770 3.960 0.025 0.000 0.246 35 G HA3 -0.205 3.770 3.960 0.025 0.000 0.246 35 G C 0.097 174.995 174.900 -0.004 0.000 0.990 35 G CA 0.115 45.213 45.100 -0.003 0.000 0.627 35 G HN 0.705 nan 8.290 nan 0.000 0.522 36 V N 0.457 120.367 119.914 -0.006 0.000 2.686 36 V HA 0.834 4.969 4.120 0.025 0.000 0.295 36 V C 0.706 176.788 176.094 -0.019 0.000 1.057 36 V CA 0.029 62.323 62.300 -0.009 0.000 1.012 36 V CB 1.464 33.284 31.823 -0.005 0.000 1.006 36 V HN 1.416 nan 8.190 nan 0.000 0.477 37 S N 1.983 117.669 115.700 -0.023 0.000 2.672 37 S HA 0.324 4.809 4.470 0.025 0.000 0.276 37 S C 1.219 175.797 174.600 -0.037 0.000 1.207 37 S CA 0.129 58.314 58.200 -0.026 0.000 1.002 37 S CB 1.225 64.411 63.200 -0.024 0.000 0.998 37 S HN 1.320 nan 8.310 nan 0.000 0.542 38 T N -1.400 113.135 114.554 -0.032 0.000 2.951 38 T HA 0.073 4.438 4.350 0.025 0.000 0.268 38 T C 1.938 176.613 174.700 -0.043 0.000 1.073 38 T CA 0.970 63.048 62.100 -0.037 0.000 1.134 38 T CB -1.208 67.647 68.868 -0.022 0.000 0.884 38 T HN 0.830 nan 8.240 nan 0.000 0.479 39 G N 1.315 110.091 108.800 -0.040 0.000 2.422 39 G HA2 -0.143 3.832 3.960 0.025 0.000 0.218 39 G HA3 -0.143 3.832 3.960 0.025 0.000 0.218 39 G C 1.510 176.376 174.900 -0.056 0.000 1.146 39 G CA 0.646 45.719 45.100 -0.044 0.000 0.769 39 G HN 0.604 nan 8.290 nan 0.000 0.547 40 E N -0.076 120.088 120.200 -0.060 0.000 2.072 40 E HA -0.000 4.365 4.350 0.025 0.000 0.191 40 E C 2.567 179.095 176.600 -0.120 0.000 0.985 40 E CA 0.380 56.732 56.400 -0.080 0.000 0.801 40 E CB -0.155 29.503 29.700 -0.069 0.000 0.750 40 E HN 0.384 nan 8.360 nan 0.000 0.452 41 L N 0.780 121.934 121.223 -0.115 0.000 2.083 41 L HA -0.206 4.149 4.340 0.025 0.000 0.209 41 L C 2.286 179.079 176.870 -0.129 0.000 1.083 41 L CA 1.327 56.077 54.840 -0.151 0.000 0.752 41 L CB -0.341 41.639 42.059 -0.131 0.000 0.899 41 L HN 0.152 nan 8.230 nan 0.000 0.433 42 D N 0.038 120.388 120.400 -0.084 0.000 2.097 42 D HA -0.187 4.468 4.640 0.025 0.000 0.195 42 D C 2.338 178.599 176.300 -0.064 0.000 0.989 42 D CA 1.259 55.226 54.000 -0.056 0.000 0.827 42 D CB 0.151 40.931 40.800 -0.034 0.000 0.966 42 D HN 0.090 nan 8.370 nan 0.000 0.456 43 R N -0.165 120.288 120.500 -0.077 0.000 2.081 43 R HA -0.051 4.304 4.340 0.025 0.000 0.235 43 R C 2.555 178.798 176.300 -0.095 0.000 1.131 43 R CA 1.163 57.218 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 0.352 nan 8.270 nan 0.000 0.436 44 I N 0.196 120.671 120.570 -0.158 0.000 2.179 44 I HA -0.364 3.821 4.170 0.025 0.000 0.242 44 I C 2.462 178.503 176.117 -0.126 0.000 1.088 44 I CA 1.109 62.279 61.300 -0.217 0.000 1.357 44 I CB -0.376 37.345 38.000 -0.466 0.000 1.051 44 I HN 0.262 nan 8.210 nan 0.000 0.409 45 C N 0.318 119.552 119.300 -0.110 0.000 2.413 45 C HA -0.189 4.286 4.460 0.025 0.000 0.276 45 C C 2.736 177.742 174.990 0.027 0.000 1.236 45 C CA 1.247 60.245 59.018 -0.034 0.000 1.735 45 C CB -1.528 26.192 27.740 -0.032 0.000 2.031 45 C HN 0.580 nan 8.230 nan 0.000 0.474 46 N N 0.828 119.525 118.700 -0.006 0.000 2.104 46 N HA -0.165 4.590 4.740 0.025 0.000 0.190 46 N C 1.074 176.579 175.510 -0.008 0.000 1.024 46 N CA 1.691 54.738 53.050 -0.006 0.000 0.853 46 N CB -0.271 38.205 38.487 -0.018 0.000 1.008 46 N HN 0.481 nan 8.380 nan 0.000 0.424 47 D N -0.174 120.221 120.400 -0.008 0.000 2.117 47 D HA -0.166 4.489 4.640 0.025 0.000 0.197 47 D C 1.644 177.939 176.300 -0.008 0.000 0.987 47 D CA 0.842 54.833 54.000 -0.016 0.000 0.829 47 D CB -0.654 40.136 40.800 -0.016 0.000 0.961 47 D HN 0.414 nan 8.370 nan 0.000 0.460 48 Y N 1.131 121.378 120.300 -0.089 0.000 2.114 48 Y HA -0.177 4.388 4.550 0.025 0.000 0.284 48 Y C 2.317 178.160 175.900 -0.096 0.000 1.143 48 Y CA 1.313 59.364 58.100 -0.082 0.000 1.135 48 Y CB -0.225 38.199 38.460 -0.060 0.000 0.980 48 Y HN -0.123 nan 8.280 nan 0.000 0.499 49 I N -1.100 119.471 120.570 0.002 0.000 2.118 49 I HA -0.364 3.821 4.170 0.025 0.000 0.241 49 I C 2.160 178.177 176.117 -0.166 0.000 1.070 49 I CA 1.577 62.835 61.300 -0.070 0.000 1.327 49 I CB -0.554 37.444 38.000 -0.004 0.000 1.034 49 I HN 0.112 nan 8.210 nan 0.000 0.405 50 V N 0.802 120.630 119.914 -0.142 0.000 2.346 50 V HA -0.173 3.962 4.120 0.025 0.000 0.244 50 V C 1.998 177.922 176.094 -0.284 0.000 1.037 50 V CA 1.786 63.992 62.300 -0.157 0.000 1.029 50 V CB -0.659 31.109 31.823 -0.091 0.000 0.663 50 V HN 0.423 nan 8.190 nan 0.000 0.454 51 N N -0.424 118.103 118.700 -0.288 0.000 2.333 51 N HA -0.048 4.707 4.740 0.025 0.000 0.178 51 N C 1.754 176.912 175.510 -0.586 0.000 1.018 51 N CA 0.897 53.735 53.050 -0.353 0.000 0.882 51 N CB 0.054 38.438 38.487 -0.171 0.000 0.984 51 N HN 0.516 nan 8.380 nan 0.000 0.434 52 E N 0.868 120.723 120.200 -0.575 0.000 2.132 52 E HA 0.069 4.434 4.350 0.025 0.000 0.193 52 E C 1.645 177.886 176.600 -0.598 0.000 0.951 52 E CA 0.365 56.412 56.400 -0.588 0.000 0.843 52 E CB -0.114 29.158 29.700 -0.714 0.000 0.807 52 E HN 0.378 nan 8.360 nan 0.000 0.467 53 Q N 0.119 119.566 119.800 -0.589 0.000 2.311 53 Q HA -0.044 4.311 4.340 0.025 0.000 0.203 53 Q C -0.294 175.614 176.000 -0.154 0.000 0.954 53 Q CA 0.404 56.020 55.803 -0.313 0.000 0.885 53 Q CB 0.049 28.645 28.738 -0.237 0.000 0.963 53 Q HN 0.364 nan 8.270 nan 0.000 0.471 54 H N -2.011 116.983 119.070 -0.127 0.000 2.839 54 H HA -0.165 4.406 4.556 0.025 0.000 0.298 54 H C -0.105 175.182 175.328 -0.069 0.000 1.224 54 H CA 0.651 56.650 56.048 -0.083 0.000 1.144 54 H CB -1.760 27.961 29.762 -0.067 0.000 1.372 54 H HN 0.403 nan 8.280 nan 0.000 0.408 55 A N -0.311 122.485 122.820 -0.040 0.000 2.858 55 A HA 0.863 5.198 4.320 0.025 0.000 0.232 55 A C -0.040 177.512 177.584 -0.054 0.000 1.258 55 A CA -0.054 51.961 52.037 -0.038 0.000 0.909 55 A CB 1.994 20.967 19.000 -0.045 0.000 1.491 55 A HN 0.093 nan 8.150 nan 0.000 0.472 56 V N -0.341 119.531 119.914 -0.070 0.000 2.971 56 V HA 0.532 4.667 4.120 0.025 0.000 0.309 56 V C -0.034 176.004 176.094 -0.093 0.000 1.130 56 V CA -0.317 61.940 62.300 -0.072 0.000 0.964 56 V CB 2.158 33.938 31.823 -0.072 0.000 1.029 56 V HN 1.067 nan 8.190 nan 0.000 0.427 57 S N 2.934 118.591 115.700 -0.071 0.000 2.523 57 S HA 0.499 4.984 4.470 0.025 0.000 0.275 57 S C 1.118 175.650 174.600 -0.114 0.000 1.281 57 S CA 0.227 58.379 58.200 -0.081 0.000 1.050 57 S CB 1.527 64.708 63.200 -0.032 0.000 0.937 57 S HN 1.177 nan 8.310 nan 0.000 0.492 58 A N 3.781 126.470 122.820 -0.219 0.000 2.119 58 A HA 0.073 4.408 4.320 0.025 0.000 0.216 58 A C 2.004 179.505 177.584 -0.138 0.000 1.152 58 A CA 0.786 52.645 52.037 -0.297 0.000 0.708 58 A CB -0.988 17.589 19.000 -0.704 0.000 0.805 58 A HN 0.950 nan 8.150 nan 0.000 0.460 59 C N -1.218 118.041 119.300 -0.069 0.000 2.475 59 C HA 0.154 4.629 4.460 0.025 0.000 0.279 59 C C 1.122 176.246 174.990 0.223 0.000 1.322 59 C CA -0.486 58.559 59.018 0.046 0.000 1.734 59 C CB -1.404 26.269 27.740 -0.112 0.000 2.005 59 C HN 0.551 nan 8.230 nan 0.000 0.495 60 L N 2.208 123.530 121.223 0.165 0.000 2.698 60 L HA 0.366 4.721 4.340 0.025 0.000 0.272 60 L C 1.233 178.201 176.870 0.164 0.000 1.154 60 L CA 1.393 56.326 54.840 0.155 0.000 0.964 60 L CB -0.834 41.269 42.059 0.073 0.000 1.272 60 L HN 0.613 nan 8.230 nan 0.000 0.483 61 G N 3.497 112.409 108.800 0.186 0.000 2.195 61 G HA2 -0.354 3.621 3.960 0.025 0.000 0.246 61 G HA3 -0.354 3.621 3.960 0.025 0.000 0.246 61 G C 0.180 175.221 174.900 0.235 0.000 0.984 61 G CA 0.219 45.419 45.100 0.168 0.000 0.633 61 G HN 0.722 nan 8.290 nan 0.000 0.525 62 Y N 3.154 123.569 120.300 0.191 0.000 2.650 62 Y HA 0.348 4.912 4.550 0.025 0.000 0.342 62 Y C 1.563 177.678 175.900 0.359 0.000 1.110 62 Y CA 0.763 59.002 58.100 0.231 0.000 1.438 62 Y CB -0.349 38.313 38.460 0.336 0.000 1.181 62 Y HN 0.473 nan 8.280 nan 0.000 0.526 63 H N 3.578 122.598 119.070 -0.083 0.000 2.884 63 H HA -0.237 4.334 4.556 0.025 0.000 0.289 63 H C 1.446 176.943 175.328 0.281 0.000 1.142 63 H CA 1.226 57.297 56.048 0.038 0.000 1.158 63 H CB -1.399 28.366 29.762 0.006 0.000 1.325 63 H HN 1.144 nan 8.280 nan 0.000 0.366 64 G N -0.659 108.316 108.800 0.292 0.000 2.175 64 G HA2 -0.366 3.610 3.960 0.025 0.000 0.244 64 G HA3 -0.366 3.610 3.960 0.025 0.000 0.244 64 G C 0.088 175.160 174.900 0.287 0.000 0.982 64 G CA 0.232 45.496 45.100 0.273 0.000 0.641 64 G HN 0.616 nan 8.290 nan 0.000 0.527 65 Y N 2.912 123.319 120.300 0.177 0.000 2.805 65 Y HA 0.306 4.872 4.550 0.026 0.000 0.331 65 Y C -0.428 175.399 175.900 -0.121 0.000 1.241 65 Y CA -0.224 57.730 58.100 -0.244 0.000 1.546 65 Y CB 1.024 39.133 38.460 -0.585 0.000 1.248 65 Y HN 0.096 nan 8.280 nan 0.000 0.559 66 P HA -0.003 nan 4.420 nan 0.000 0.240 66 P C -0.449 176.653 177.300 -0.330 0.000 1.190 66 P CA 0.969 63.851 63.100 -0.364 0.000 0.781 66 P CB 0.586 32.092 31.700 -0.324 0.000 0.931 67 K N -1.172 118.937 120.400 -0.485 0.000 2.279 67 K HA 0.428 4.763 4.320 0.025 0.000 0.238 67 K C 1.082 177.773 176.600 0.152 0.000 1.084 67 K CA -0.730 55.478 56.287 -0.131 0.000 0.885 67 K CB 0.625 33.038 32.500 -0.145 0.000 1.319 67 K HN -0.332 nan 8.250 nan 0.000 0.494 68 S N -0.252 115.512 115.700 0.106 0.000 2.470 68 S HA 0.043 4.528 4.470 0.025 0.000 0.222 68 S C 0.793 175.445 174.600 0.086 0.000 1.024 68 S CA 0.028 58.282 58.200 0.090 0.000 0.931 68 S CB 0.207 63.425 63.200 0.029 0.000 0.791 68 S HN 0.457 nan 8.310 nan 0.000 0.513 69 V N -2.171 117.808 119.914 0.110 0.000 3.167 69 V HA 0.689 4.824 4.120 0.025 0.000 0.310 69 V C -1.057 175.096 176.094 0.098 0.000 1.207 69 V CA -1.346 60.989 62.300 0.058 0.000 1.059 69 V CB 1.347 33.190 31.823 0.034 0.000 1.079 69 V HN 0.061 nan 8.190 nan 0.000 0.446 70 C N 1.707 121.031 119.300 0.040 0.000 2.351 70 C HA 0.774 5.249 4.460 0.025 0.000 0.326 70 C C -0.097 174.938 174.990 0.075 0.000 1.272 70 C CA -0.337 58.726 59.018 0.076 0.000 1.650 70 C CB -0.076 27.688 27.740 0.041 0.000 2.257 70 C HN 0.748 nan 8.230 nan 0.000 0.505 71 I N 3.048 123.665 120.570 0.079 0.000 2.439 71 I HA 0.285 4.470 4.170 0.025 0.000 0.283 71 I C -0.303 175.839 176.117 0.042 0.000 1.023 71 I CA 0.283 61.611 61.300 0.046 0.000 1.100 71 I CB 1.393 39.406 38.000 0.022 0.000 1.238 71 I HN 0.605 nan 8.210 nan 0.000 0.445 72 S N 7.198 122.914 115.700 0.026 0.000 2.474 72 S HA 0.615 5.100 4.470 0.025 0.000 0.321 72 S C -0.287 174.310 174.600 -0.005 0.000 1.080 72 S CA -0.532 57.673 58.200 0.009 0.000 1.106 72 S CB 1.246 64.438 63.200 -0.014 0.000 0.984 72 S HN 0.355 nan 8.310 nan 0.000 0.464 73 I N 3.581 124.149 120.570 -0.003 0.000 2.359 73 I HA 0.305 4.490 4.170 0.025 0.000 0.294 73 I C 0.725 176.832 176.117 -0.017 0.000 0.987 73 I CA -0.463 60.833 61.300 -0.008 0.000 1.225 73 I CB 0.793 38.791 38.000 -0.002 0.000 1.366 73 I HN 0.594 nan 8.210 nan 0.000 0.466 74 N N 3.985 122.671 118.700 -0.024 0.000 1.758 74 N HA -0.317 4.438 4.740 0.025 0.000 0.152 74 N C 1.387 176.872 175.510 -0.041 0.000 0.558 74 N CA 2.074 55.105 53.050 -0.031 0.000 1.229 74 N CB -0.745 37.730 38.487 -0.020 0.000 1.337 74 N HN 0.829 nan 8.380 nan 0.000 0.432 75 E N 2.777 122.958 120.200 -0.032 0.000 2.418 75 E HA -0.011 4.354 4.350 0.025 0.000 0.197 75 E C 0.286 176.865 176.600 -0.035 0.000 1.026 75 E CA 0.485 56.865 56.400 -0.034 0.000 0.862 75 E CB -0.300 29.386 29.700 -0.022 0.000 0.799 75 E HN 0.380 nan 8.360 nan 0.000 0.518 76 V N 2.487 122.383 119.914 -0.031 0.000 2.521 76 V HA -0.055 4.080 4.120 0.025 0.000 0.286 76 V C 1.742 177.798 176.094 -0.063 0.000 1.034 76 V CA -0.142 62.138 62.300 -0.033 0.000 1.045 76 V CB 1.305 33.120 31.823 -0.013 0.000 0.974 76 V HN 0.017 nan 8.190 nan 0.000 0.480 77 V N 4.285 124.146 119.914 -0.090 0.000 2.255 77 V HA -0.076 4.059 4.120 0.025 0.000 0.243 77 V C 0.856 176.839 176.094 -0.184 0.000 1.038 77 V CA 1.772 63.993 62.300 -0.132 0.000 1.008 77 V CB -0.086 31.652 31.823 -0.142 0.000 0.645 77 V HN 1.097 nan 8.190 nan 0.000 0.449 78 C N -3.204 115.940 119.300 -0.258 0.000 3.306 78 C HA 0.577 5.052 4.460 0.025 0.000 0.335 78 C C 0.321 175.185 174.990 -0.211 0.000 1.382 78 C CA -0.477 58.346 59.018 -0.326 0.000 1.254 78 C CB 0.848 28.177 27.740 -0.685 0.000 1.555 78 C HN 0.754 nan 8.230 nan 0.000 0.463 79 H N -0.890 118.160 119.070 -0.033 0.000 2.958 79 H HA -0.131 4.440 4.556 0.025 0.000 0.274 79 H C 0.954 176.361 175.328 0.133 0.000 1.184 79 H CA 0.494 56.576 56.048 0.057 0.000 1.143 79 H CB -1.411 28.457 29.762 0.176 0.000 1.297 79 H HN 1.254 nan 8.280 nan 0.000 0.356 80 G N 0.954 109.865 108.800 0.186 0.000 2.380 80 G HA2 0.349 4.324 3.960 0.025 0.000 0.242 80 G HA3 0.349 4.324 3.960 0.025 0.000 0.242 80 G C 0.315 175.318 174.900 0.172 0.000 1.298 80 G CA -0.316 44.873 45.100 0.148 0.000 0.878 80 G HN 0.332 nan 8.290 nan 0.000 0.542 81 I N 4.096 124.748 120.570 0.137 0.000 2.325 81 I HA 0.155 4.340 4.170 0.025 0.000 0.291 81 I C -1.758 174.368 176.117 0.014 0.000 1.019 81 I CA -1.806 59.529 61.300 0.058 0.000 1.302 81 I CB 1.639 39.617 38.000 -0.037 0.000 1.401 81 I HN 0.265 nan 8.210 nan 0.000 0.485 82 P HA 0.039 nan 4.420 nan 0.000 0.267 82 P C -0.939 176.341 177.300 -0.034 0.000 1.200 82 P CA 0.188 63.281 63.100 -0.012 0.000 0.772 82 P CB 0.541 32.232 31.700 -0.015 0.000 0.855 83 D N 0.808 121.192 120.400 -0.027 0.000 2.886 83 D HA 0.074 4.729 4.640 0.025 0.000 0.216 83 D C 0.015 176.299 176.300 -0.025 0.000 1.256 83 D CA -0.356 53.627 54.000 -0.028 0.000 0.844 83 D CB 1.239 42.029 40.800 -0.017 0.000 1.669 83 D HN 0.054 nan 8.370 nan 0.000 0.513 84 D N 2.006 122.390 120.400 -0.027 0.000 2.218 84 D HA -0.061 4.594 4.640 0.025 0.000 0.204 84 D C 1.577 177.866 176.300 -0.018 0.000 0.976 84 D CA 1.181 55.167 54.000 -0.024 0.000 0.853 84 D CB 0.162 40.948 40.800 -0.024 0.000 0.939 84 D HN 0.488 nan 8.370 nan 0.000 0.481 85 A N 0.032 122.843 122.820 -0.015 0.000 2.072 85 A HA -0.042 4.293 4.320 0.025 0.000 0.216 85 A C 1.434 179.013 177.584 -0.009 0.000 1.156 85 A CA 0.192 52.222 52.037 -0.010 0.000 0.701 85 A CB 0.119 19.115 19.000 -0.008 0.000 0.816 85 A HN -0.001 nan 8.150 nan 0.000 0.458 86 K N 0.791 121.185 120.400 -0.010 0.000 2.250 86 K HA 0.493 4.828 4.320 0.025 0.000 0.285 86 K C -0.926 175.667 176.600 -0.011 0.000 1.097 86 K CA -0.094 56.189 56.287 -0.008 0.000 0.913 86 K CB -0.500 31.997 32.500 -0.005 0.000 1.179 86 K HN 0.278 nan 8.250 nan 0.000 0.462 87 L N 5.438 126.655 121.223 -0.009 0.000 2.325 87 L HA 0.563 4.918 4.340 0.025 0.000 0.279 87 L C 0.564 177.429 176.870 -0.008 0.000 1.054 87 L CA -0.897 53.938 54.840 -0.010 0.000 0.804 87 L CB 0.844 42.899 42.059 -0.007 0.000 1.200 87 L HN 0.674 nan 8.230 nan 0.000 0.436 88 L N 1.575 122.792 121.223 -0.011 0.000 2.395 88 L HA 0.490 4.845 4.340 0.025 0.000 0.269 88 L C 0.386 177.253 176.870 -0.004 0.000 1.133 88 L CA -0.412 54.422 54.840 -0.008 0.000 0.812 88 L CB 0.911 42.962 42.059 -0.014 0.000 1.125 88 L HN 0.586 nan 8.230 nan 0.000 0.452 89 K N 0.289 120.688 120.400 -0.001 0.000 2.400 89 K HA 0.275 4.610 4.320 0.025 0.000 0.246 89 K C -1.236 175.366 176.600 0.004 0.000 0.995 89 K CA -1.070 55.217 56.287 0.001 0.000 0.840 89 K CB 2.060 34.561 32.500 0.001 0.000 1.293 89 K HN 0.614 nan 8.250 nan 0.000 0.445 90 D N -0.058 120.346 120.400 0.005 0.000 2.488 90 D HA 0.352 5.007 4.640 0.025 0.000 0.238 90 D C 1.314 177.620 176.300 0.009 0.000 1.138 90 D CA 2.563 56.568 54.000 0.008 0.000 0.873 90 D CB 0.468 41.273 40.800 0.007 0.000 1.183 90 D HN 0.779 nan 8.370 nan 0.000 0.458 91 G N 2.679 111.486 108.800 0.013 0.000 2.241 91 G HA2 -0.260 3.715 3.960 0.025 0.000 0.244 91 G HA3 -0.260 3.715 3.960 0.025 0.000 0.244 91 G C 0.179 175.085 174.900 0.011 0.000 0.998 91 G CA 0.045 45.152 45.100 0.012 0.000 0.621 91 G HN 0.587 nan 8.290 nan 0.000 0.519 92 D N 1.055 121.462 120.400 0.010 0.000 2.423 92 D HA 0.473 5.128 4.640 0.025 0.000 0.238 92 D C 1.157 177.467 176.300 0.015 0.000 1.142 92 D CA 0.583 54.588 54.000 0.008 0.000 0.884 92 D CB 0.795 41.600 40.800 0.007 0.000 1.199 92 D HN 0.819 nan 8.370 nan 0.000 0.438 93 I N -1.247 119.326 120.570 0.006 0.000 2.404 93 I HA 0.620 4.805 4.170 0.025 0.000 0.293 93 I C -0.748 175.374 176.117 0.009 0.000 0.992 93 I CA -0.952 60.352 61.300 0.007 0.000 1.149 93 I CB 1.966 39.953 38.000 -0.021 0.000 1.315 93 I HN 0.010 nan 8.210 nan 0.000 0.446 94 V N 5.891 125.832 119.914 0.044 0.000 2.760 94 V HA 0.472 4.607 4.120 0.025 0.000 0.309 94 V C -1.233 174.908 176.094 0.079 0.000 1.077 94 V CA -0.433 61.897 62.300 0.050 0.000 0.910 94 V CB 2.037 33.891 31.823 0.052 0.000 1.008 94 V HN 0.961 nan 8.190 nan 0.000 0.424 95 N N 5.926 124.639 118.700 0.020 0.000 2.421 95 N HA 0.494 5.249 4.740 0.025 0.000 0.285 95 N C -1.225 174.327 175.510 0.069 0.000 1.027 95 N CA -0.371 52.676 53.050 -0.005 0.000 0.918 95 N CB 1.560 39.996 38.487 -0.086 0.000 1.152 95 N HN 0.714 nan 8.380 nan 0.000 0.485 96 I N 2.128 122.780 120.570 0.137 0.000 2.382 96 I HA 0.160 4.345 4.170 0.025 0.000 0.286 96 I C -0.574 175.598 176.117 0.091 0.000 1.002 96 I CA -0.778 60.599 61.300 0.129 0.000 1.135 96 I CB 1.622 39.727 38.000 0.175 0.000 1.288 96 I HN 0.371 nan 8.210 nan 0.000 0.448 97 D N 6.739 127.179 120.400 0.067 0.000 2.381 97 D HA 0.462 5.117 4.640 0.025 0.000 0.235 97 D C -1.029 175.309 176.300 0.063 0.000 1.068 97 D CA -0.217 53.824 54.000 0.069 0.000 0.832 97 D CB 1.847 42.700 40.800 0.088 0.000 1.101 97 D HN 0.092 nan 8.370 nan 0.000 0.515 98 V N 3.092 123.046 119.914 0.067 0.000 2.628 98 V HA 0.607 4.742 4.120 0.025 0.000 0.306 98 V C 0.103 176.217 176.094 0.034 0.000 1.045 98 V CA -0.597 61.729 62.300 0.044 0.000 0.905 98 V CB 2.171 34.025 31.823 0.052 0.000 0.997 98 V HN 0.623 nan 8.190 nan 0.000 0.436 99 T N 3.417 117.952 114.554 -0.031 0.000 2.949 99 T HA 0.543 4.908 4.350 0.025 0.000 0.300 99 T C -0.676 173.919 174.700 -0.175 0.000 0.988 99 T CA -0.309 61.719 62.100 -0.120 0.000 0.993 99 T CB 1.533 70.215 68.868 -0.311 0.000 0.984 99 T HN 0.339 nan 8.240 nan 0.000 0.442 100 V N 4.595 124.432 119.914 -0.129 0.000 2.667 100 V HA 0.603 4.738 4.120 0.025 0.000 0.308 100 V C -0.300 175.668 176.094 -0.211 0.000 1.048 100 V CA -0.927 61.292 62.300 -0.135 0.000 0.928 100 V CB 1.905 33.697 31.823 -0.052 0.000 1.004 100 V HN 0.772 nan 8.190 nan 0.000 0.444 101 I N 3.806 124.225 120.570 -0.252 0.000 2.378 101 I HA 0.584 4.769 4.170 0.025 0.000 0.291 101 I C -0.473 175.552 176.117 -0.153 0.000 0.992 101 I CA -0.653 60.453 61.300 -0.323 0.000 1.154 101 I CB 1.683 39.409 38.000 -0.456 0.000 1.315 101 I HN 0.434 nan 8.210 nan 0.000 0.448 102 K N 4.926 125.277 120.400 -0.082 0.000 2.507 102 K HA 0.328 4.663 4.320 0.025 0.000 0.251 102 K C -0.731 175.904 176.600 0.058 0.000 0.943 102 K CA -0.319 55.962 56.287 -0.011 0.000 0.794 102 K CB 0.971 33.474 32.500 0.006 0.000 1.188 102 K HN 0.476 nan 8.250 nan 0.000 0.428 103 D N 3.727 124.157 120.400 0.050 0.000 2.708 103 D HA -0.192 4.463 4.640 0.025 0.000 0.236 103 D C 0.672 177.058 176.300 0.142 0.000 1.146 103 D CA 2.171 56.231 54.000 0.099 0.000 0.662 103 D CB -1.121 39.755 40.800 0.128 0.000 1.059 103 D HN 1.040 nan 8.370 nan 0.000 0.428 104 G N -1.630 107.170 108.800 0.000 0.000 2.184 104 G HA2 -0.348 3.627 3.960 0.025 0.000 0.264 104 G HA3 -0.348 3.627 3.960 0.025 0.000 0.264 104 G C 0.247 174.968 174.900 -0.298 0.000 0.975 104 G CA 0.408 45.421 45.100 -0.144 0.000 0.642 104 G HN 0.450 nan 8.290 nan 0.000 0.536 105 F N 0.353 120.271 119.950 -0.053 0.000 2.458 105 F HA 0.705 5.247 4.527 0.024 0.000 0.330 105 F C 0.808 176.563 175.800 -0.075 0.000 1.082 105 F CA -0.960 57.047 58.000 0.012 0.000 0.995 105 F CB 1.298 40.316 39.000 0.031 0.000 1.170 105 F HN 0.043 nan 8.300 nan 0.000 0.478 106 H N 0.091 119.220 119.070 0.099 0.000 2.472 106 H HA 0.603 5.174 4.556 0.026 0.000 0.335 106 H C 0.150 175.498 175.328 0.033 0.000 1.136 106 H CA -0.837 55.201 56.048 -0.016 0.000 1.264 106 H CB 1.421 31.117 29.762 -0.109 0.000 1.486 106 H HN 0.727 nan 8.280 nan 0.000 0.517 107 G N 1.328 110.185 108.800 0.094 0.000 2.702 107 G HA2 0.351 4.326 3.960 0.025 0.000 0.295 107 G HA3 0.351 4.326 3.960 0.025 0.000 0.295 107 G C -1.303 173.641 174.900 0.073 0.000 1.446 107 G CA -0.478 44.672 45.100 0.083 0.000 0.983 107 G HN 0.567 nan 8.290 nan 0.000 0.520 108 D N 0.885 121.356 120.400 0.119 0.000 2.408 108 D HA 0.704 5.359 4.640 0.025 0.000 0.243 108 D C -0.415 175.976 176.300 0.151 0.000 1.075 108 D CA -0.126 53.968 54.000 0.157 0.000 0.832 108 D CB 2.126 43.098 40.800 0.286 0.000 1.162 108 D HN 0.336 nan 8.370 nan 0.000 0.515 109 T N 0.982 115.612 114.554 0.126 0.000 2.840 109 T HA 0.663 5.028 4.350 0.025 0.000 0.317 109 T C -1.687 173.048 174.700 0.058 0.000 1.401 109 T CA -0.421 61.734 62.100 0.092 0.000 1.028 109 T CB 0.885 69.822 68.868 0.115 0.000 1.317 109 T HN 0.427 nan 8.240 nan 0.000 0.495 110 S N 2.019 117.717 115.700 -0.005 0.000 2.570 110 S HA 0.883 5.368 4.470 0.025 0.000 0.270 110 S C -1.578 172.941 174.600 -0.136 0.000 1.149 110 S CA -0.893 57.287 58.200 -0.034 0.000 0.837 110 S CB 2.011 65.196 63.200 -0.024 0.000 1.124 110 S HN 1.140 nan 8.310 nan 0.000 0.465 111 K N 0.291 120.555 120.400 -0.226 0.000 2.555 111 K HA 0.619 4.954 4.320 0.025 0.000 0.279 111 K C -1.262 174.952 176.600 -0.644 0.000 0.986 111 K CA -1.102 54.878 56.287 -0.512 0.000 0.880 111 K CB 1.246 33.543 32.500 -0.339 0.000 1.474 111 K HN 0.484 nan 8.250 nan 0.000 0.433 112 M N 1.673 120.703 119.600 -0.951 0.000 2.314 112 M HA 0.446 4.941 4.480 0.025 0.000 0.342 112 M C -1.034 174.970 176.300 -0.494 0.000 1.171 112 M CA -0.343 54.625 55.300 -0.553 0.000 1.098 112 M CB 0.115 32.413 32.600 -0.504 0.000 1.559 112 M HN 0.599 nan 8.290 nan 0.000 0.459 113 F N 1.859 121.749 119.950 -0.101 0.000 2.551 113 F HA 0.592 5.135 4.527 0.027 0.000 0.316 113 F C 0.013 175.794 175.800 -0.032 0.000 1.089 113 F CA -0.634 57.341 58.000 -0.041 0.000 0.915 113 F CB 1.476 40.459 39.000 -0.029 0.000 1.186 113 F HN 0.351 nan 8.300 nan 0.000 0.456 114 I N 3.510 124.182 120.570 0.170 0.000 2.339 114 I HA 0.347 4.532 4.170 0.025 0.000 0.290 114 I C -0.795 175.379 176.117 0.094 0.000 0.994 114 I CA -0.959 60.398 61.300 0.095 0.000 1.191 114 I CB 1.538 39.574 38.000 0.059 0.000 1.343 114 I HN 0.188 nan 8.210 nan 0.000 0.458 115 V N 6.453 126.405 119.914 0.063 0.000 2.461 115 V HA 0.477 4.612 4.120 0.025 0.000 0.275 115 V C 1.099 177.211 176.094 0.030 0.000 1.047 115 V CA 0.337 62.662 62.300 0.042 0.000 0.955 115 V CB 0.392 32.229 31.823 0.023 0.000 0.988 115 V HN 1.119 nan 8.190 nan 0.000 0.471 116 G N 3.858 112.673 108.800 0.026 0.000 2.634 116 G HA2 -0.240 3.735 3.960 0.025 0.000 0.309 116 G HA3 -0.240 3.735 3.960 0.025 0.000 0.309 116 G C 0.423 175.336 174.900 0.021 0.000 1.265 116 G CA 0.404 45.515 45.100 0.019 0.000 0.998 116 G HN 1.301 nan 8.290 nan 0.000 0.551 117 K N 3.050 123.460 120.400 0.017 0.000 2.316 117 K HA 0.673 5.008 4.320 0.025 0.000 0.289 117 K C -1.421 175.190 176.600 0.019 0.000 1.070 117 K CA -0.663 55.635 56.287 0.017 0.000 0.928 117 K CB 0.320 32.828 32.500 0.013 0.000 1.039 117 K HN 0.737 nan 8.250 nan 0.000 0.480 118 P HA 0.148 nan 4.420 nan 0.000 0.272 118 P C 0.129 177.440 177.300 0.019 0.000 1.230 118 P CA -0.062 63.051 63.100 0.022 0.000 0.788 118 P CB 0.866 32.581 31.700 0.026 0.000 0.949 119 T N -2.493 112.073 114.554 0.018 0.000 2.927 119 T HA 0.307 4.672 4.350 0.025 0.000 0.281 119 T C 1.451 176.165 174.700 0.024 0.000 0.998 119 T CA -0.687 61.424 62.100 0.018 0.000 1.019 119 T CB 0.199 69.076 68.868 0.014 0.000 1.061 119 T HN 0.066 nan 8.240 nan 0.000 0.518 120 I N 0.971 121.558 120.570 0.027 0.000 2.179 120 I HA -0.107 4.078 4.170 0.025 0.000 0.242 120 I C 2.792 178.938 176.117 0.049 0.000 1.088 120 I CA 1.010 62.332 61.300 0.035 0.000 1.357 120 I CB -1.312 36.707 38.000 0.033 0.000 1.051 120 I HN 0.765 nan 8.210 nan 0.000 0.409 121 M N 1.059 120.687 119.600 0.048 0.000 2.080 121 M HA -0.107 4.388 4.480 0.025 0.000 0.260 121 M C 2.454 178.770 176.300 0.026 0.000 1.068 121 M CA 2.226 57.562 55.300 0.059 0.000 1.109 121 M CB -1.994 30.629 32.600 0.039 0.000 1.342 121 M HN 0.405 nan 8.290 nan 0.000 0.405 122 G N -0.648 108.158 108.800 0.009 0.000 2.459 122 G HA2 -0.282 3.693 3.960 0.025 0.000 0.217 122 G HA3 -0.282 3.693 3.960 0.025 0.000 0.217 122 G C 1.432 176.337 174.900 0.008 0.000 1.183 122 G CA 1.199 46.295 45.100 -0.007 0.000 0.776 122 G HN 0.625 nan 8.290 nan 0.000 0.552 123 E N 0.151 120.367 120.200 0.027 0.000 2.051 123 E HA -0.179 4.186 4.350 0.025 0.000 0.192 123 E C 2.486 179.119 176.600 0.055 0.000 0.991 123 E CA 1.016 57.439 56.400 0.038 0.000 0.799 123 E CB -0.189 29.534 29.700 0.037 0.000 0.748 123 E HN 0.423 nan 8.360 nan 0.000 0.449 124 R N 0.160 120.705 120.500 0.075 0.000 2.083 124 R HA -0.192 4.163 4.340 0.025 0.000 0.237 124 R C 2.606 178.995 176.300 0.148 0.000 1.137 124 R CA 1.608 57.784 56.100 0.126 0.000 0.951 124 R CB -0.421 29.987 30.300 0.180 0.000 0.851 124 R HN 0.294 nan 8.270 nan 0.000 0.434 125 L N 0.425 121.676 121.223 0.048 0.000 2.046 125 L HA -0.205 4.150 4.340 0.025 0.000 0.208 125 L C 2.163 179.017 176.870 -0.027 0.000 1.077 125 L CA 1.748 56.503 54.840 -0.141 0.000 0.747 125 L CB -0.563 41.278 42.059 -0.363 0.000 0.896 125 L HN 0.335 nan 8.230 nan 0.000 0.432 126 C N -0.693 118.623 119.300 0.026 0.000 2.432 126 C HA -0.130 4.345 4.460 0.025 0.000 0.277 126 C C 2.872 177.943 174.990 0.135 0.000 1.249 126 C CA 1.036 60.129 59.018 0.125 0.000 1.725 126 C CB -1.019 26.787 27.740 0.110 0.000 2.028 126 C HN 0.581 nan 8.230 nan 0.000 0.477 127 R N 0.753 121.297 120.500 0.073 0.000 2.083 127 R HA -0.127 4.228 4.340 0.025 0.000 0.237 127 R C 1.989 178.314 176.300 0.042 0.000 1.137 127 R CA 1.679 57.793 56.100 0.023 0.000 0.951 127 R CB -0.245 30.085 30.300 0.049 0.000 0.851 127 R HN 0.349 nan 8.270 nan 0.000 0.434 128 I N 0.665 121.322 120.570 0.145 0.000 2.286 128 I HA -0.204 3.981 4.170 0.025 0.000 0.248 128 I C 2.080 178.348 176.117 0.251 0.000 1.115 128 I CA 1.508 62.961 61.300 0.255 0.000 1.392 128 I CB -1.381 36.812 38.000 0.322 0.000 1.065 128 I HN 0.253 nan 8.210 nan 0.000 0.418 129 T N 0.176 114.817 114.554 0.145 0.000 2.708 129 T HA -0.236 4.129 4.350 0.025 0.000 0.266 129 T C 1.878 176.558 174.700 -0.033 0.000 1.037 129 T CA 1.411 63.587 62.100 0.126 0.000 1.146 129 T CB -0.192 68.778 68.868 0.171 0.000 0.865 129 T HN 0.370 nan 8.240 nan 0.000 0.435 130 Q N 0.696 120.296 119.800 -0.334 0.000 2.084 130 Q HA -0.154 4.201 4.340 0.025 0.000 0.202 130 Q C 2.215 177.831 176.000 -0.639 0.000 0.978 130 Q CA 1.442 56.708 55.803 -0.895 0.000 0.844 130 Q CB -0.042 27.922 28.738 -1.289 0.000 0.898 130 Q HN 0.596 nan 8.270 nan 0.000 0.426 131 E N -0.064 119.933 120.200 -0.339 0.000 2.118 131 E HA -0.187 4.178 4.350 0.025 0.000 0.195 131 E C 2.079 178.520 176.600 -0.266 0.000 0.992 131 E CA 1.371 57.637 56.400 -0.223 0.000 0.804 131 E CB -0.052 29.649 29.700 0.002 0.000 0.741 131 E HN 0.435 nan 8.360 nan 0.000 0.458 132 S N 0.928 116.573 115.700 -0.092 0.000 2.402 132 S HA -0.134 4.351 4.470 0.025 0.000 0.229 132 S C 2.051 176.637 174.600 -0.024 0.000 1.021 132 S CA 0.735 58.898 58.200 -0.063 0.000 0.974 132 S CB -0.169 63.195 63.200 0.274 0.000 0.800 132 S HN 0.222 nan 8.310 nan 0.000 0.484 133 L N 0.059 121.265 121.223 -0.029 0.000 2.131 133 L HA 0.152 4.507 4.340 0.025 0.000 0.206 133 L C 2.239 179.217 176.870 0.179 0.000 1.087 133 L CA 1.549 56.427 54.840 0.063 0.000 0.767 133 L CB -0.923 41.157 42.059 0.034 0.000 0.917 133 L HN 0.165 nan 8.230 nan 0.000 0.441 134 Y N -0.156 120.096 120.300 -0.079 0.000 2.181 134 Y HA -0.190 4.372 4.550 0.020 0.000 0.288 134 Y C 2.460 178.309 175.900 -0.085 0.000 1.146 134 Y CA 1.337 59.391 58.100 -0.075 0.000 1.164 134 Y CB -1.050 37.346 38.460 -0.108 0.000 0.982 134 Y HN 0.353 nan 8.280 nan 0.000 0.515 135 L N 0.558 121.795 121.223 0.024 0.000 2.012 135 L HA -0.130 4.225 4.340 0.025 0.000 0.210 135 L C 2.302 179.175 176.870 0.006 0.000 1.073 135 L CA 2.307 57.105 54.840 -0.068 0.000 0.748 135 L CB -1.145 40.751 42.059 -0.272 0.000 0.891 135 L HN 0.040 nan 8.230 nan 0.000 0.431 136 A N -0.196 122.652 122.820 0.047 0.000 1.933 136 A HA -0.127 4.208 4.320 0.025 0.000 0.218 136 A C 2.283 179.929 177.584 0.104 0.000 1.175 136 A CA 1.953 54.046 52.037 0.094 0.000 0.628 136 A CB -0.980 18.107 19.000 0.146 0.000 0.814 136 A HN 0.563 nan 8.150 nan 0.000 0.444 137 L N -1.186 120.097 121.223 0.100 0.000 2.083 137 L HA -0.173 4.182 4.340 0.025 0.000 0.209 137 L C 2.738 179.642 176.870 0.056 0.000 1.083 137 L CA 1.348 56.229 54.840 0.067 0.000 0.752 137 L CB -0.456 41.621 42.059 0.031 0.000 0.899 137 L HN 0.344 nan 8.230 nan 0.000 0.433 138 R N -0.536 119.992 120.500 0.047 0.000 2.237 138 R HA -0.061 4.294 4.340 0.025 0.000 0.219 138 R C 2.068 178.475 176.300 0.179 0.000 1.080 138 R CA 0.969 57.115 56.100 0.076 0.000 0.995 138 R CB -0.085 30.235 30.300 0.032 0.000 0.875 138 R HN 0.414 nan 8.270 nan 0.000 0.462 139 M N -0.076 119.588 119.600 0.107 0.000 2.501 139 M HA 0.041 4.536 4.480 0.025 0.000 0.261 139 M C 0.232 176.542 176.300 0.017 0.000 1.129 139 M CA 0.207 55.535 55.300 0.046 0.000 1.126 139 M CB 0.746 33.367 32.600 0.035 0.000 1.359 139 M HN -0.196 nan 8.290 nan 0.000 0.471 140 V N 4.105 124.078 119.914 0.098 0.000 2.509 140 V HA -0.023 4.112 4.120 0.025 0.000 0.297 140 V C 0.124 176.261 176.094 0.072 0.000 1.014 140 V CA 0.650 63.014 62.300 0.106 0.000 1.127 140 V CB -0.832 31.070 31.823 0.131 0.000 0.925 140 V HN 0.405 nan 8.190 nan 0.000 0.480 141 K N 4.950 125.364 120.400 0.023 0.000 2.625 141 K HA 0.525 4.860 4.320 0.025 0.000 0.284 141 K C -3.415 173.192 176.600 0.011 0.000 0.984 141 K CA -1.881 54.409 56.287 0.005 0.000 0.865 141 K CB 1.758 34.189 32.500 -0.115 0.000 1.468 141 K HN 0.220 nan 8.250 nan 0.000 0.407 142 P HA 0.087 nan 4.420 nan 0.000 0.268 142 P C 0.634 177.934 177.300 -0.000 0.000 1.205 142 P CA 1.426 64.539 63.100 0.021 0.000 0.771 142 P CB 0.694 32.409 31.700 0.025 0.000 0.858 143 G N 0.586 109.387 108.800 0.002 0.000 2.241 143 G HA2 -0.257 3.718 3.960 0.025 0.000 0.244 143 G HA3 -0.257 3.718 3.960 0.025 0.000 0.244 143 G C 0.235 175.125 174.900 -0.018 0.000 0.998 143 G CA 0.052 45.147 45.100 -0.009 0.000 0.621 143 G HN 0.655 nan 8.290 nan 0.000 0.519 144 I N 1.472 122.030 120.570 -0.020 0.000 2.612 144 I HA 0.629 4.814 4.170 0.025 0.000 0.295 144 I C 0.546 176.649 176.117 -0.025 0.000 1.011 144 I CA -1.046 60.239 61.300 -0.027 0.000 1.326 144 I CB 1.420 39.400 38.000 -0.034 0.000 1.427 144 I HN 0.378 nan 8.210 nan 0.000 0.537 145 N N 4.650 123.330 118.700 -0.032 0.000 2.479 145 N HA 0.236 4.991 4.740 0.025 0.000 0.285 145 N C 0.965 176.442 175.510 -0.055 0.000 1.075 145 N CA -0.197 52.826 53.050 -0.045 0.000 0.967 145 N CB 1.422 39.883 38.487 -0.043 0.000 1.137 145 N HN 0.820 nan 8.380 nan 0.000 0.472 146 L N 3.003 124.173 121.223 -0.089 0.000 2.081 146 L HA -0.202 4.153 4.340 0.025 0.000 0.212 146 L C 2.552 179.365 176.870 -0.097 0.000 1.080 146 L CA 1.221 55.990 54.840 -0.118 0.000 0.754 146 L CB -0.186 41.755 42.059 -0.196 0.000 0.893 146 L HN 0.652 nan 8.230 nan 0.000 0.433 147 R N 0.384 120.828 120.500 -0.093 0.000 2.119 147 R HA -0.244 4.111 4.340 0.025 0.000 0.246 147 R C 2.015 178.283 176.300 -0.053 0.000 1.146 147 R CA 2.045 58.092 56.100 -0.088 0.000 0.962 147 R CB -0.164 30.090 30.300 -0.075 0.000 0.863 147 R HN 0.462 nan 8.270 nan 0.000 0.442 148 E N -0.038 120.142 120.200 -0.033 0.000 2.110 148 E HA -0.201 4.164 4.350 0.025 0.000 0.193 148 E C 2.042 178.647 176.600 0.009 0.000 0.988 148 E CA 1.448 57.842 56.400 -0.010 0.000 0.804 148 E CB -0.116 29.578 29.700 -0.010 0.000 0.745 148 E HN 0.457 nan 8.360 nan 0.000 0.458 149 I N 0.732 121.307 120.570 0.008 0.000 2.286 149 I HA -0.146 4.039 4.170 0.025 0.000 0.245 149 I C 2.526 178.680 176.117 0.062 0.000 1.104 149 I CA 1.095 62.421 61.300 0.044 0.000 1.397 149 I CB -0.348 37.689 38.000 0.062 0.000 1.072 149 I HN 0.132 nan 8.210 nan 0.000 0.417 150 G N 0.332 109.144 108.800 0.020 0.000 2.418 150 G HA2 -0.234 3.741 3.960 0.025 0.000 0.217 150 G HA3 -0.234 3.741 3.960 0.025 0.000 0.217 150 G C 1.850 176.799 174.900 0.081 0.000 1.158 150 G CA 0.786 45.906 45.100 0.034 0.000 0.771 150 G HN 0.477 nan 8.290 nan 0.000 0.545 151 A N 1.154 124.001 122.820 0.045 0.000 1.902 151 A HA 0.275 4.610 4.320 0.025 0.000 0.217 151 A C 2.805 180.450 177.584 0.102 0.000 1.181 151 A CA 2.219 54.298 52.037 0.072 0.000 0.623 151 A CB -0.741 18.283 19.000 0.040 0.000 0.818 151 A HN 0.758 nan 8.150 nan 0.000 0.443 152 A N -0.066 122.809 122.820 0.093 0.000 1.902 152 A HA -0.062 4.273 4.320 0.025 0.000 0.217 152 A C 2.123 179.807 177.584 0.166 0.000 1.181 152 A CA 1.451 53.554 52.037 0.110 0.000 0.623 152 A CB -0.580 18.466 19.000 0.076 0.000 0.818 152 A HN 0.494 nan 8.150 nan 0.000 0.443 153 I N -0.701 119.973 120.570 0.173 0.000 2.127 153 I HA -0.337 3.848 4.170 0.025 0.000 0.241 153 I C 2.851 179.129 176.117 0.267 0.000 1.075 153 I CA 1.986 63.423 61.300 0.228 0.000 1.334 153 I CB -0.424 37.716 38.000 0.234 0.000 1.040 153 I HN 0.543 nan 8.210 nan 0.000 0.405 154 Q N 1.026 120.963 119.800 0.228 0.000 2.030 154 Q HA -0.260 4.095 4.340 0.025 0.000 0.204 154 Q C 2.457 178.559 176.000 0.170 0.000 0.986 154 Q CA 2.386 58.313 55.803 0.206 0.000 0.843 154 Q CB 0.030 28.894 28.738 0.209 0.000 0.904 154 Q HN 0.184 nan 8.270 nan 0.000 0.420 155 K N -0.194 120.304 120.400 0.162 0.000 2.103 155 K HA -0.157 4.178 4.320 0.025 0.000 0.207 155 K C 1.694 178.381 176.600 0.146 0.000 1.048 155 K CA 1.371 57.737 56.287 0.131 0.000 0.930 155 K CB -0.823 31.749 32.500 0.120 0.000 0.716 155 K HN 0.483 nan 8.250 nan 0.000 0.444 156 F N 0.633 120.620 119.950 0.061 0.000 2.075 156 F HA -0.156 4.379 4.527 0.012 0.000 0.297 156 F C 2.106 177.940 175.800 0.056 0.000 1.113 156 F CA 1.421 59.453 58.000 0.054 0.000 1.218 156 F CB -0.639 38.400 39.000 0.063 0.000 0.984 156 F HN -0.121 nan 8.300 nan 0.000 0.472 157 V N 0.834 120.781 119.914 0.055 0.000 2.287 157 V HA -0.311 3.824 4.120 0.025 0.000 0.248 157 V C 2.294 178.350 176.094 -0.063 0.000 1.053 157 V CA 2.429 64.724 62.300 -0.008 0.000 1.027 157 V CB -0.732 31.198 31.823 0.179 0.000 0.646 157 V HN 0.386 nan 8.190 nan 0.000 0.447 158 E N 0.178 120.370 120.200 -0.013 0.000 2.106 158 E HA -0.164 4.201 4.350 0.025 0.000 0.192 158 E C 2.272 178.807 176.600 -0.108 0.000 0.984 158 E CA 1.166 57.548 56.400 -0.031 0.000 0.806 158 E CB -0.321 29.387 29.700 0.012 0.000 0.750 158 E HN 0.606 nan 8.360 nan 0.000 0.458 159 A N 1.532 124.269 122.820 -0.137 0.000 2.019 159 A HA -0.166 4.169 4.320 0.025 0.000 0.219 159 A C 1.724 179.152 177.584 -0.261 0.000 1.164 159 A CA 1.079 53.017 52.037 -0.165 0.000 0.644 159 A CB -0.089 18.826 19.000 -0.140 0.000 0.805 159 A HN 0.047 nan 8.150 nan 0.000 0.449 160 E N -1.188 118.783 120.200 -0.381 0.000 2.465 160 E HA 0.207 4.572 4.350 0.025 0.000 0.191 160 E C 1.128 177.328 176.600 -0.667 0.000 1.053 160 E CA 0.598 56.697 56.400 -0.501 0.000 0.869 160 E CB -0.136 29.216 29.700 -0.580 0.000 0.977 160 E HN 0.770 nan 8.360 nan 0.000 0.483 161 G N 1.004 109.529 108.800 -0.459 0.000 2.141 161 G HA2 -0.262 3.713 3.960 0.025 0.000 0.242 161 G HA3 -0.262 3.713 3.960 0.025 0.000 0.242 161 G C 0.018 174.730 174.900 -0.314 0.000 0.982 161 G CA 0.096 44.957 45.100 -0.397 0.000 0.662 161 G HN 0.143 nan 8.290 nan 0.000 0.527 162 F N 0.953 120.867 119.950 -0.060 0.000 2.535 162 F HA 0.856 5.396 4.527 0.022 0.000 0.367 162 F C 0.903 176.688 175.800 -0.025 0.000 1.096 162 F CA -1.177 56.800 58.000 -0.038 0.000 1.088 162 F CB 1.416 40.394 39.000 -0.036 0.000 1.387 162 F HN 0.393 nan 8.300 nan 0.000 0.494 163 S N -0.381 115.456 115.700 0.227 0.000 2.599 163 S HA 0.741 5.226 4.470 0.025 0.000 0.287 163 S C -1.391 173.261 174.600 0.085 0.000 1.105 163 S CA -0.798 57.468 58.200 0.111 0.000 0.899 163 S CB 1.616 64.855 63.200 0.065 0.000 1.100 163 S HN 0.672 nan 8.310 nan 0.000 0.482 164 V N 2.324 122.278 119.914 0.067 0.000 2.435 164 V HA 0.606 4.741 4.120 0.025 0.000 0.290 164 V C -0.485 175.626 176.094 0.028 0.000 1.030 164 V CA -0.666 61.680 62.300 0.076 0.000 0.881 164 V CB 1.459 33.368 31.823 0.145 0.000 0.983 164 V HN 0.910 nan 8.190 nan 0.000 0.445 165 V N 9.142 129.088 119.914 0.052 0.000 2.572 165 V HA 0.282 4.417 4.120 0.025 0.000 0.291 165 V C 1.468 177.592 176.094 0.050 0.000 1.039 165 V CA -0.033 62.295 62.300 0.047 0.000 1.055 165 V CB 0.883 32.758 31.823 0.086 0.000 0.969 165 V HN 0.968 nan 8.190 nan 0.000 0.482 166 R N 3.227 123.680 120.500 -0.077 0.000 2.112 166 R HA -0.002 4.353 4.340 0.025 0.000 0.216 166 R C 1.807 178.142 176.300 0.059 0.000 1.080 166 R CA 0.628 56.609 56.100 -0.198 0.000 0.996 166 R CB 0.040 30.051 30.300 -0.482 0.000 0.902 166 R HN 0.713 nan 8.270 nan 0.000 0.449 167 E N 0.089 120.307 120.200 0.031 0.000 2.110 167 E HA -0.097 4.268 4.350 0.025 0.000 0.193 167 E C -0.038 176.447 176.600 -0.192 0.000 0.988 167 E CA 1.187 57.542 56.400 -0.074 0.000 0.804 167 E CB -0.097 29.528 29.700 -0.125 0.000 0.745 167 E HN 0.276 nan 8.360 nan 0.000 0.458 168 Y N -1.061 119.292 120.300 0.088 0.000 2.457 168 Y HA 0.463 5.027 4.550 0.023 0.000 0.333 168 Y C 0.236 176.263 175.900 0.213 0.000 1.119 168 Y CA -1.222 56.941 58.100 0.105 0.000 1.143 168 Y CB 1.436 39.920 38.460 0.040 0.000 1.230 168 Y HN 0.058 nan 8.280 nan 0.000 0.469 169 C N -1.031 118.477 119.300 0.348 0.000 3.336 169 C HA 0.920 5.395 4.460 0.025 0.000 0.339 169 C C 0.496 175.715 174.990 0.382 0.000 1.468 169 C CA -0.972 58.224 59.018 0.296 0.000 1.287 169 C CB 0.910 28.650 27.740 -0.001 0.000 1.682 169 C HN 1.081 nan 8.230 nan 0.000 0.451 170 G N -0.203 108.738 108.800 0.234 0.000 2.651 170 G HA2 0.613 4.588 3.960 0.025 0.000 0.260 170 G HA3 0.613 4.588 3.960 0.025 0.000 0.260 170 G C -0.749 174.312 174.900 0.268 0.000 1.216 170 G CA 0.297 45.575 45.100 0.296 0.000 0.913 170 G HN 1.520 nan 8.290 nan 0.000 0.535 171 H N -3.548 115.662 119.070 0.235 0.000 3.003 171 H HA 0.577 5.149 4.556 0.026 0.000 0.327 171 H C 0.183 175.650 175.328 0.231 0.000 1.353 171 H CA -0.700 55.464 56.048 0.193 0.000 1.142 171 H CB 0.507 30.427 29.762 0.262 0.000 1.864 171 H HN 0.819 nan 8.280 nan 0.000 0.529 172 G N 0.143 109.097 108.800 0.256 0.000 2.636 172 G HA2 0.432 4.407 3.960 0.025 0.000 0.246 172 G HA3 0.432 4.407 3.960 0.025 0.000 0.246 172 G C -0.657 174.413 174.900 0.282 0.000 1.216 172 G CA -0.141 45.105 45.100 0.244 0.000 0.854 172 G HN 0.879 nan 8.290 nan 0.000 0.572 173 I N -0.266 120.432 120.570 0.213 0.000 2.842 173 I HA 0.648 4.833 4.170 0.025 0.000 0.297 173 I C 0.322 176.537 176.117 0.164 0.000 1.380 173 I CA 0.090 61.500 61.300 0.184 0.000 1.018 173 I CB 1.835 39.949 38.000 0.189 0.000 1.311 173 I HN 0.954 nan 8.210 nan 0.000 0.439 174 G N 3.758 112.641 108.800 0.139 0.000 2.680 174 G HA2 0.030 4.005 3.960 0.025 0.000 0.092 174 G HA3 0.030 4.005 3.960 0.025 0.000 0.092 174 G C -0.018 174.974 174.900 0.154 0.000 1.097 174 G CA 0.011 45.255 45.100 0.241 0.000 1.368 174 G HN 0.490 nan 8.290 nan 0.000 0.619 175 Q N 0.341 120.106 119.800 -0.058 0.000 2.230 175 Q HA 0.151 4.506 4.340 0.025 0.000 0.202 175 Q C 1.290 177.298 176.000 0.013 0.000 0.963 175 Q CA 0.898 56.576 55.803 -0.208 0.000 0.866 175 Q CB 0.125 28.697 28.738 -0.277 0.000 0.931 175 Q HN 0.431 nan 8.270 nan 0.000 0.452 176 G N -0.830 107.944 108.800 -0.043 0.000 2.412 176 G HA2 0.209 4.184 3.960 0.025 0.000 0.318 176 G HA3 0.209 4.184 3.960 0.025 0.000 0.318 176 G C -0.322 174.327 174.900 -0.418 0.000 1.146 176 G CA -0.546 44.499 45.100 -0.092 0.000 0.882 176 G HN 0.044 nan 8.290 nan 0.000 0.501 177 F N 0.577 120.111 119.950 -0.695 0.000 2.098 177 F HA 0.135 4.677 4.527 0.025 0.000 0.294 177 F C 0.835 176.252 175.800 -0.639 0.000 1.107 177 F CA 0.648 58.110 58.000 -0.897 0.000 1.234 177 F CB -0.308 38.299 39.000 -0.656 0.000 1.002 177 F HN 0.420 nan 8.300 nan 0.000 0.472 178 H N 0.407 119.502 119.070 0.043 0.000 2.786 178 H HA 0.367 4.937 4.556 0.024 0.000 0.284 178 H C -0.497 174.887 175.328 0.093 0.000 1.104 178 H CA -0.536 55.493 56.048 -0.030 0.000 1.339 178 H CB 0.568 30.185 29.762 -0.242 0.000 1.427 178 H HN 0.173 nan 8.280 nan 0.000 0.497 179 E N 1.420 121.763 120.200 0.239 0.000 2.285 179 E HA 0.240 4.605 4.350 0.025 0.000 0.254 179 E C -0.236 176.463 176.600 0.165 0.000 1.011 179 E CA -1.035 55.468 56.400 0.172 0.000 0.873 179 E CB 1.624 31.409 29.700 0.142 0.000 1.229 179 E HN 0.507 nan 8.360 nan 0.000 0.422 180 E N 1.685 121.949 120.200 0.107 0.000 2.390 180 E HA 0.113 4.478 4.350 0.025 0.000 0.261 180 E C -2.068 174.572 176.600 0.066 0.000 1.076 180 E CA -1.348 55.094 56.400 0.070 0.000 0.905 180 E CB 0.529 30.254 29.700 0.040 0.000 0.984 180 E HN 0.207 nan 8.360 nan 0.000 0.427 181 P HA 0.139 nan 4.420 nan 0.000 0.292 181 P C -1.178 176.115 177.300 -0.011 0.000 1.304 181 P CA -0.722 62.361 63.100 -0.029 0.000 0.848 181 P CB 0.773 32.399 31.700 -0.123 0.000 1.260 182 Q N -0.275 119.506 119.800 -0.032 0.000 2.288 182 Q HA 0.320 4.675 4.340 0.025 0.000 0.258 182 Q C -0.693 175.241 176.000 -0.109 0.000 0.957 182 Q CA -0.379 55.410 55.803 -0.024 0.000 0.919 182 Q CB 0.732 29.443 28.738 -0.045 0.000 1.185 182 Q HN 0.146 nan 8.270 nan 0.000 0.408 183 V N 5.391 125.239 119.914 -0.109 0.000 2.277 183 V HA 0.145 4.280 4.120 0.025 0.000 0.269 183 V C -0.301 175.579 176.094 -0.356 0.000 1.036 183 V CA -0.566 61.604 62.300 -0.217 0.000 0.821 183 V CB 0.509 32.246 31.823 -0.143 0.000 1.052 183 V HN 0.598 nan 8.190 nan 0.000 0.462 184 L N 4.359 125.380 121.223 -0.337 0.000 2.397 184 L HA 0.321 4.676 4.340 0.025 0.000 0.271 184 L C 0.947 177.590 176.870 -0.378 0.000 1.148 184 L CA 0.443 55.055 54.840 -0.380 0.000 0.825 184 L CB 0.247 41.998 42.059 -0.514 0.000 1.117 184 L HN 0.596 nan 8.230 nan 0.000 0.456 185 H N 2.266 121.430 119.070 0.157 0.000 2.537 185 H HA 0.267 4.835 4.556 0.021 0.000 0.295 185 H C -1.014 174.487 175.328 0.289 0.000 1.054 185 H CA -0.144 56.026 56.048 0.203 0.000 1.156 185 H CB -0.317 29.575 29.762 0.217 0.000 1.468 185 H HN 0.558 nan 8.280 nan 0.000 0.551 186 Y N -3.505 116.855 120.300 0.100 0.000 2.655 186 Y HA 0.404 4.969 4.550 0.026 0.000 0.336 186 Y C -1.044 174.883 175.900 0.045 0.000 1.154 186 Y CA -1.981 56.169 58.100 0.084 0.000 1.055 186 Y CB 0.973 39.480 38.460 0.079 0.000 1.295 186 Y HN -0.211 nan 8.280 nan 0.000 0.465 187 D N 1.519 121.991 120.400 0.119 0.000 2.371 187 D HA 0.346 5.001 4.640 0.025 0.000 0.256 187 D C -0.946 175.334 176.300 -0.033 0.000 1.193 187 D CA 0.730 54.737 54.000 0.011 0.000 0.881 187 D CB 1.061 41.902 40.800 0.070 0.000 1.143 187 D HN 0.716 nan 8.370 nan 0.000 0.473 188 S N 2.506 118.115 115.700 -0.152 0.000 2.575 188 S HA 0.270 4.755 4.470 0.025 0.000 0.278 188 S C 0.743 175.294 174.600 -0.081 0.000 1.139 188 S CA -0.787 57.341 58.200 -0.120 0.000 0.954 188 S CB 1.108 64.140 63.200 -0.281 0.000 1.054 188 S HN 0.284 nan 8.310 nan 0.000 0.483 189 R N 2.741 123.221 120.500 -0.033 0.000 2.235 189 R HA 0.082 4.437 4.340 0.025 0.000 0.213 189 R C 1.579 177.855 176.300 -0.040 0.000 1.059 189 R CA 1.488 57.570 56.100 -0.029 0.000 0.997 189 R CB -0.940 29.354 30.300 -0.010 0.000 0.884 189 R HN 0.850 nan 8.270 nan 0.000 0.462 190 E N 0.076 120.247 120.200 -0.049 0.000 2.274 190 E HA -0.023 4.342 4.350 0.025 0.000 0.194 190 E C 0.142 176.698 176.600 -0.073 0.000 0.996 190 E CA 0.856 57.224 56.400 -0.052 0.000 0.840 190 E CB 0.050 29.721 29.700 -0.049 0.000 0.772 190 E HN 0.323 nan 8.360 nan 0.000 0.491 191 T N 1.231 115.725 114.554 -0.100 0.000 2.761 191 T HA 0.206 4.571 4.350 0.025 0.000 0.296 191 T C -0.224 174.424 174.700 -0.086 0.000 0.934 191 T CA -0.150 61.883 62.100 -0.112 0.000 1.091 191 T CB 0.415 69.190 68.868 -0.156 0.000 0.896 191 T HN 0.049 nan 8.240 nan 0.000 0.515 192 N N 2.799 121.452 118.700 -0.078 0.000 2.710 192 N HA 0.429 5.184 4.740 0.025 0.000 0.244 192 N C -1.674 173.798 175.510 -0.064 0.000 1.321 192 N CA -0.246 52.766 53.050 -0.062 0.000 0.758 192 N CB 0.690 39.149 38.487 -0.046 0.000 1.284 192 N HN 0.283 nan 8.380 nan 0.000 0.530 193 V N 2.515 122.383 119.914 -0.077 0.000 2.524 193 V HA 0.369 4.504 4.120 0.025 0.000 0.297 193 V C -0.241 175.810 176.094 -0.072 0.000 1.035 193 V CA -0.711 61.541 62.300 -0.081 0.000 0.867 193 V CB 1.816 33.568 31.823 -0.118 0.000 1.004 193 V HN 0.131 nan 8.190 nan 0.000 0.426 194 V N 6.123 126.008 119.914 -0.048 0.000 2.432 194 V HA 0.370 4.505 4.120 0.025 0.000 0.275 194 V C 0.048 176.130 176.094 -0.021 0.000 1.043 194 V CA -0.574 61.707 62.300 -0.032 0.000 0.925 194 V CB 1.434 33.245 31.823 -0.020 0.000 0.985 194 V HN 0.532 nan 8.190 nan 0.000 0.466 195 L N 5.906 127.125 121.223 -0.007 0.000 2.439 195 L HA 0.436 4.791 4.340 0.025 0.000 0.269 195 L C 0.281 177.176 176.870 0.042 0.000 1.179 195 L CA 0.285 55.145 54.840 0.033 0.000 0.828 195 L CB 0.631 42.736 42.059 0.076 0.000 1.106 195 L HN 0.801 nan 8.230 nan 0.000 0.467 196 K N 2.330 122.767 120.400 0.062 0.000 2.469 196 K HA 0.692 5.027 4.320 0.025 0.000 0.254 196 K C -2.982 173.657 176.600 0.066 0.000 0.939 196 K CA -1.935 54.383 56.287 0.052 0.000 0.812 196 K CB 2.020 34.542 32.500 0.037 0.000 1.301 196 K HN 0.139 nan 8.250 nan 0.000 0.433 197 P HA 0.049 nan 4.420 nan 0.000 0.269 197 P C 0.586 177.915 177.300 0.048 0.000 1.209 197 P CA 1.077 64.204 63.100 0.045 0.000 0.776 197 P CB 0.599 32.316 31.700 0.030 0.000 0.876 198 G N 0.838 109.664 108.800 0.044 0.000 2.195 198 G HA2 -0.251 3.724 3.960 0.025 0.000 0.246 198 G HA3 -0.251 3.724 3.960 0.025 0.000 0.246 198 G C 0.148 175.092 174.900 0.074 0.000 0.984 198 G CA -0.202 44.926 45.100 0.046 0.000 0.633 198 G HN 0.462 nan 8.290 nan 0.000 0.525 199 M N 1.970 121.633 119.600 0.105 0.000 2.235 199 M HA 0.480 4.975 4.480 0.025 0.000 0.351 199 M C 0.612 177.008 176.300 0.160 0.000 1.178 199 M CA 0.638 56.039 55.300 0.169 0.000 1.143 199 M CB 1.116 33.867 32.600 0.251 0.000 1.530 199 M HN 0.383 nan 8.290 nan 0.000 0.461 200 T N 0.965 115.626 114.554 0.180 0.000 2.848 200 T HA 0.810 5.175 4.350 0.025 0.000 0.285 200 T C -0.803 174.006 174.700 0.182 0.000 0.995 200 T CA -0.762 61.382 62.100 0.073 0.000 0.970 200 T CB 0.970 69.882 68.868 0.073 0.000 0.976 200 T HN 0.607 nan 8.240 nan 0.000 0.441 201 F N -1.156 118.804 119.950 0.016 0.000 2.779 201 F HA 0.817 5.357 4.527 0.022 0.000 0.316 201 F C -0.530 175.238 175.800 -0.052 0.000 1.164 201 F CA -1.181 56.802 58.000 -0.028 0.000 0.924 201 F CB 0.968 39.957 39.000 -0.018 0.000 1.348 201 F HN 0.722 nan 8.300 nan 0.000 0.467 202 T N -0.201 114.390 114.554 0.062 0.000 2.925 202 T HA 0.824 5.189 4.350 0.025 0.000 0.285 202 T C -0.787 174.057 174.700 0.240 0.000 1.021 202 T CA -0.645 61.463 62.100 0.014 0.000 1.042 202 T CB 1.549 70.313 68.868 -0.174 0.000 1.037 202 T HN 0.723 nan 8.240 nan 0.000 0.481 203 I N 2.177 122.898 120.570 0.251 0.000 2.436 203 I HA 0.431 4.616 4.170 0.025 0.000 0.289 203 I C -0.274 176.022 176.117 0.298 0.000 1.010 203 I CA -0.775 60.744 61.300 0.364 0.000 1.098 203 I CB 1.943 40.139 38.000 0.327 0.000 1.266 203 I HN 0.968 nan 8.210 nan 0.000 0.434 204 E N 5.762 126.164 120.200 0.336 0.000 3.554 204 E HA 0.260 4.625 4.350 0.025 0.000 0.286 204 E C -2.924 173.477 176.600 -0.331 0.000 1.173 204 E CA -1.574 54.869 56.400 0.073 0.000 1.117 204 E CB 0.663 30.485 29.700 0.203 0.000 1.323 204 E HN 0.187 nan 8.360 nan 0.000 0.394 205 P HA -0.001 nan 4.420 nan 0.000 0.265 205 P C -0.528 176.624 177.300 -0.246 0.000 1.193 205 P CA 0.262 62.922 63.100 -0.733 0.000 0.765 205 P CB 0.667 32.200 31.700 -0.279 0.000 0.823 206 M N 2.885 122.394 119.600 -0.151 0.000 2.167 206 M HA 0.345 4.840 4.480 0.025 0.000 0.333 206 M C -0.598 175.687 176.300 -0.025 0.000 1.030 206 M CA -0.706 54.558 55.300 -0.060 0.000 0.963 206 M CB 1.899 34.481 32.600 -0.030 0.000 1.589 206 M HN 0.020 nan 8.290 nan 0.000 0.431 207 V N 3.344 123.234 119.914 -0.040 0.000 2.555 207 V HA 0.530 4.665 4.120 0.025 0.000 0.302 207 V C -0.541 175.485 176.094 -0.114 0.000 1.038 207 V CA -0.979 61.297 62.300 -0.040 0.000 0.887 207 V CB 2.010 33.818 31.823 -0.025 0.000 0.991 207 V HN 0.752 nan 8.190 nan 0.000 0.434 208 N N 2.253 120.897 118.700 -0.092 0.000 2.362 208 N HA 0.558 5.313 4.740 0.025 0.000 0.298 208 N C 0.799 176.204 175.510 -0.176 0.000 1.048 208 N CA -0.180 52.797 53.050 -0.122 0.000 0.858 208 N CB 2.071 40.531 38.487 -0.044 0.000 1.218 208 N HN 0.726 nan 8.380 nan 0.000 0.488 209 A N 1.334 124.000 122.820 -0.257 0.000 1.969 209 A HA 0.112 4.447 4.320 0.025 0.000 0.218 209 A C 1.293 178.938 177.584 0.102 0.000 1.169 209 A CA 1.712 53.620 52.037 -0.214 0.000 0.635 209 A CB -0.535 18.364 19.000 -0.168 0.000 0.810 209 A HN 0.642 nan 8.150 nan 0.000 0.445 210 G N -0.687 108.136 108.800 0.038 0.000 3.365 210 G HA2 0.461 4.436 3.960 0.025 0.000 0.185 210 G HA3 0.461 4.436 3.960 0.025 0.000 0.185 210 G C -0.420 174.512 174.900 0.054 0.000 1.565 210 G CA -0.430 44.704 45.100 0.057 0.000 0.984 210 G HN 0.247 nan 8.290 nan 0.000 0.604 211 K N 0.323 120.739 120.400 0.028 0.000 2.098 211 K HA 0.274 4.609 4.320 0.025 0.000 0.257 211 K C 1.425 178.031 176.600 0.009 0.000 0.999 211 K CA -0.316 55.982 56.287 0.019 0.000 0.924 211 K CB 1.594 34.100 32.500 0.010 0.000 1.028 211 K HN 0.522 nan 8.250 nan 0.000 0.466 212 K N 0.135 120.536 120.400 0.002 0.000 2.211 212 K HA -0.058 4.277 4.320 0.025 0.000 0.203 212 K C -0.428 176.165 176.600 -0.013 0.000 1.050 212 K CA 0.968 57.249 56.287 -0.010 0.000 0.945 212 K CB 0.055 32.536 32.500 -0.032 0.000 0.732 212 K HN 0.395 nan 8.250 nan 0.000 0.451 213 E N 1.722 121.915 120.200 -0.011 0.000 2.442 213 E HA 0.107 4.472 4.350 0.025 0.000 0.262 213 E C 0.007 176.609 176.600 0.003 0.000 1.004 213 E CA 0.193 56.589 56.400 -0.007 0.000 0.928 213 E CB 0.472 30.168 29.700 -0.007 0.000 0.937 213 E HN 0.456 nan 8.360 nan 0.000 0.446 214 I N -2.286 118.292 120.570 0.014 0.000 3.108 214 I HA 0.921 5.106 4.170 0.025 0.000 0.312 214 I C -0.310 175.825 176.117 0.029 0.000 1.095 214 I CA -1.276 60.039 61.300 0.025 0.000 1.000 214 I CB 2.058 40.090 38.000 0.052 0.000 1.229 214 I HN 0.323 nan 8.210 nan 0.000 0.454 215 R N 1.078 121.596 120.500 0.030 0.000 2.584 215 R HA 0.737 5.092 4.340 0.025 0.000 0.276 215 R C -0.904 175.418 176.300 0.037 0.000 1.046 215 R CA -0.624 55.494 56.100 0.030 0.000 0.906 215 R CB 0.833 31.143 30.300 0.017 0.000 1.215 215 R HN 0.783 nan 8.270 nan 0.000 0.449 216 T N 4.694 119.275 114.554 0.045 0.000 2.780 216 T HA 0.446 4.811 4.350 0.025 0.000 0.294 216 T C 0.688 175.409 174.700 0.035 0.000 0.949 216 T CA -0.441 61.688 62.100 0.049 0.000 1.074 216 T CB 0.455 69.355 68.868 0.053 0.000 0.910 216 T HN 0.556 nan 8.240 nan 0.000 0.501 217 M N 2.702 122.330 119.600 0.047 0.000 2.157 217 M HA 0.248 4.743 4.480 0.025 0.000 0.304 217 M C 1.897 178.220 176.300 0.038 0.000 1.171 217 M CA -0.238 55.089 55.300 0.045 0.000 1.157 217 M CB -0.135 32.502 32.600 0.061 0.000 1.403 217 M HN 0.778 nan 8.290 nan 0.000 0.473 218 K N 0.898 121.318 120.400 0.034 0.000 2.360 218 K HA -0.147 4.188 4.320 0.025 0.000 0.201 218 K C 0.951 177.574 176.600 0.039 0.000 1.046 218 K CA 1.975 58.277 56.287 0.026 0.000 0.945 218 K CB -1.343 31.170 32.500 0.021 0.000 0.750 218 K HN 0.841 nan 8.250 nan 0.000 0.464 219 D N -2.061 118.382 120.400 0.073 0.000 2.348 219 D HA 0.086 4.741 4.640 0.025 0.000 0.216 219 D C 1.291 177.668 176.300 0.129 0.000 0.970 219 D CA 0.998 55.071 54.000 0.122 0.000 0.889 219 D CB -0.337 40.564 40.800 0.167 0.000 0.912 219 D HN 0.672 nan 8.370 nan 0.000 0.524 220 G N -1.226 107.595 108.800 0.035 0.000 2.159 220 G HA2 -0.302 3.673 3.960 0.025 0.000 0.256 220 G HA3 -0.302 3.673 3.960 0.025 0.000 0.256 220 G C 0.449 175.163 174.900 -0.310 0.000 0.977 220 G CA 0.365 45.378 45.100 -0.146 0.000 0.652 220 G HN 0.412 nan 8.290 nan 0.000 0.531 221 W N -0.625 120.746 121.300 0.118 0.000 4.545 221 W HA 0.302 4.976 4.660 0.024 0.000 0.198 221 W C 1.226 177.839 176.519 0.157 0.000 1.012 221 W CA 0.534 57.986 57.345 0.178 0.000 1.903 221 W CB -0.072 29.535 29.460 0.245 0.000 0.746 221 W HN 0.155 nan 8.180 nan 0.000 0.948 222 T N 2.998 117.776 114.554 0.373 0.000 2.871 222 T HA 0.242 4.607 4.350 0.025 0.000 0.296 222 T C -0.120 174.638 174.700 0.096 0.000 0.998 222 T CA 0.414 62.639 62.100 0.207 0.000 1.162 222 T CB 0.605 69.565 68.868 0.153 0.000 0.947 222 T HN -0.313 nan 8.240 nan 0.000 0.536 223 V N 4.921 124.839 119.914 0.007 0.000 2.495 223 V HA 0.504 4.639 4.120 0.025 0.000 0.298 223 V C 0.129 176.195 176.094 -0.047 0.000 1.031 223 V CA -0.794 61.473 62.300 -0.055 0.000 0.871 223 V CB 1.885 33.570 31.823 -0.229 0.000 0.988 223 V HN 0.756 nan 8.190 nan 0.000 0.432 224 K N 1.393 121.782 120.400 -0.019 0.000 2.400 224 K HA 0.637 4.972 4.320 0.025 0.000 0.246 224 K C -0.216 176.375 176.600 -0.015 0.000 0.995 224 K CA -0.775 55.502 56.287 -0.018 0.000 0.840 224 K CB 2.276 34.773 32.500 -0.004 0.000 1.293 224 K HN 0.814 nan 8.250 nan 0.000 0.445 225 T N -1.150 113.393 114.554 -0.019 0.000 2.918 225 T HA 0.160 4.525 4.350 0.025 0.000 0.302 225 T C 1.310 176.007 174.700 -0.005 0.000 1.045 225 T CA -0.214 61.878 62.100 -0.014 0.000 1.114 225 T CB 1.257 70.112 68.868 -0.022 0.000 0.965 225 T HN 0.677 nan 8.240 nan 0.000 0.540 226 K N 1.428 121.827 120.400 -0.001 0.000 2.148 226 K HA -0.072 4.263 4.320 0.025 0.000 0.204 226 K C 1.525 178.125 176.600 -0.000 0.000 1.050 226 K CA 1.621 57.908 56.287 0.001 0.000 0.942 226 K CB -1.049 31.452 32.500 0.002 0.000 0.724 226 K HN 0.962 nan 8.250 nan 0.000 0.446 227 D N -1.552 118.847 120.400 -0.001 0.000 2.328 227 D HA 0.022 4.677 4.640 0.025 0.000 0.221 227 D C 0.248 176.547 176.300 -0.002 0.000 1.072 227 D CA 0.287 54.287 54.000 0.000 0.000 0.850 227 D CB 0.133 40.935 40.800 0.003 0.000 0.922 227 D HN 0.146 nan 8.370 nan 0.000 0.516 228 R N -1.324 119.173 120.500 -0.005 0.000 3.989 228 R HA -0.165 4.190 4.340 0.025 0.000 0.377 228 R C 0.862 177.155 176.300 -0.012 0.000 1.158 228 R CA 0.818 56.914 56.100 -0.008 0.000 1.035 228 R CB -3.514 26.784 30.300 -0.004 0.000 1.557 228 R HN 0.776 nan 8.270 nan 0.000 0.551 229 S N -0.094 115.597 115.700 -0.014 0.000 2.608 229 S HA 0.636 5.121 4.470 0.025 0.000 0.261 229 S C 0.820 175.395 174.600 -0.043 0.000 1.314 229 S CA -0.912 57.275 58.200 -0.021 0.000 0.992 229 S CB 0.803 63.994 63.200 -0.015 0.000 0.935 229 S HN 0.422 nan 8.310 nan 0.000 0.564 230 L N 1.545 122.731 121.223 -0.061 0.000 2.452 230 L HA 0.417 4.772 4.340 0.025 0.000 0.267 230 L C 0.673 177.473 176.870 -0.117 0.000 1.188 230 L CA -0.198 54.592 54.840 -0.082 0.000 0.821 230 L CB 1.044 43.046 42.059 -0.094 0.000 1.102 230 L HN 0.795 nan 8.230 nan 0.000 0.470 231 S N 1.100 116.735 115.700 -0.109 0.000 2.538 231 S HA 0.837 5.322 4.470 0.025 0.000 0.288 231 S C -0.906 173.619 174.600 -0.125 0.000 1.108 231 S CA -0.435 57.692 58.200 -0.122 0.000 0.971 231 S CB 1.709 64.853 63.200 -0.093 0.000 1.041 231 S HN 0.714 nan 8.310 nan 0.000 0.483 232 A N 2.988 125.727 122.820 -0.136 0.000 2.423 232 A HA 0.888 5.223 4.320 0.025 0.000 0.304 232 A C -0.893 176.626 177.584 -0.108 0.000 1.104 232 A CA -0.630 51.329 52.037 -0.129 0.000 0.757 232 A CB 1.869 20.803 19.000 -0.111 0.000 1.313 232 A HN 0.797 nan 8.150 nan 0.000 0.423 233 Q N 0.093 119.795 119.800 -0.164 0.000 2.391 233 Q HA 0.632 4.987 4.340 0.025 0.000 0.279 233 Q C -2.370 173.480 176.000 -0.249 0.000 1.028 233 Q CA -0.457 55.271 55.803 -0.126 0.000 0.836 233 Q CB 1.949 30.618 28.738 -0.115 0.000 1.414 233 Q HN 0.744 nan 8.270 nan 0.000 0.397 234 Y N 0.311 120.545 120.300 -0.110 0.000 2.524 234 Y HA 0.478 5.043 4.550 0.025 0.000 0.347 234 Y C -0.821 175.013 175.900 -0.110 0.000 1.005 234 Y CA -0.672 57.344 58.100 -0.138 0.000 1.025 234 Y CB 2.598 40.949 38.460 -0.183 0.000 1.275 234 Y HN 0.647 nan 8.280 nan 0.000 0.460 235 E N 1.829 122.039 120.200 0.017 0.000 2.308 235 E HA 0.423 4.788 4.350 0.025 0.000 0.275 235 E C -1.950 174.600 176.600 -0.082 0.000 0.890 235 E CA -0.685 55.730 56.400 0.025 0.000 0.754 235 E CB 1.398 31.150 29.700 0.087 0.000 1.207 235 E HN 0.666 nan 8.360 nan 0.000 0.426 236 H N 1.241 120.381 119.070 0.117 0.000 2.821 236 H HA 0.398 4.968 4.556 0.023 0.000 0.373 236 H C -0.986 174.359 175.328 0.029 0.000 1.165 236 H CA -0.510 55.584 56.048 0.077 0.000 1.154 236 H CB 2.377 32.182 29.762 0.072 0.000 1.765 236 H HN 0.407 nan 8.280 nan 0.000 0.549 237 T N 4.040 118.691 114.554 0.162 0.000 2.795 237 T HA 0.552 4.917 4.350 0.025 0.000 0.282 237 T C 0.597 175.259 174.700 -0.064 0.000 0.980 237 T CA -0.576 61.540 62.100 0.027 0.000 1.012 237 T CB 0.299 69.198 68.868 0.053 0.000 0.936 237 T HN 0.481 nan 8.240 nan 0.000 0.457 238 I N -0.010 120.441 120.570 -0.198 0.000 3.145 238 I HA 0.916 5.101 4.170 0.025 0.000 0.313 238 I C -1.194 174.751 176.117 -0.286 0.000 1.122 238 I CA -1.371 59.778 61.300 -0.252 0.000 0.987 238 I CB 2.145 39.944 38.000 -0.336 0.000 1.236 238 I HN 0.381 nan 8.210 nan 0.000 0.453 239 V N 3.593 123.382 119.914 -0.209 0.000 2.588 239 V HA 0.510 4.645 4.120 0.025 0.000 0.304 239 V C -0.470 175.555 176.094 -0.115 0.000 1.042 239 V CA -0.565 61.650 62.300 -0.141 0.000 0.877 239 V CB 2.018 33.796 31.823 -0.075 0.000 0.996 239 V HN 0.616 nan 8.190 nan 0.000 0.425 240 V N 6.851 126.732 119.914 -0.055 0.000 2.508 240 V HA 0.377 4.512 4.120 0.025 0.000 0.281 240 V C 0.921 177.022 176.094 0.011 0.000 1.041 240 V CA 0.644 62.949 62.300 0.008 0.000 1.016 240 V CB 1.058 32.937 31.823 0.094 0.000 0.984 240 V HN 1.107 nan 8.190 nan 0.000 0.478 241 T N 0.346 114.906 114.554 0.010 0.000 2.876 241 T HA 0.292 4.657 4.350 0.025 0.000 0.277 241 T C 0.772 175.485 174.700 0.023 0.000 0.997 241 T CA -0.624 61.481 62.100 0.008 0.000 0.966 241 T CB 1.146 70.010 68.868 -0.006 0.000 1.312 241 T HN 0.494 nan 8.240 nan 0.000 0.598 242 D N 1.243 121.653 120.400 0.017 0.000 2.178 242 D HA -0.078 4.577 4.640 0.025 0.000 0.201 242 D C 1.157 177.477 176.300 0.033 0.000 0.980 242 D CA 1.278 55.291 54.000 0.021 0.000 0.842 242 D CB -0.087 40.721 40.800 0.012 0.000 0.948 242 D HN 0.752 nan 8.370 nan 0.000 0.472 243 N N -0.845 117.881 118.700 0.043 0.000 2.377 243 N HA 0.210 4.965 4.740 0.025 0.000 0.259 243 N C 0.645 176.247 175.510 0.153 0.000 1.332 243 N CA 0.090 53.186 53.050 0.077 0.000 0.877 243 N CB 1.185 39.703 38.487 0.053 0.000 1.299 243 N HN 0.153 nan 8.380 nan 0.000 0.501 244 G N -0.048 108.835 108.800 0.137 0.000 2.520 244 G HA2 0.283 4.258 3.960 0.025 0.000 0.067 244 G HA3 0.283 4.258 3.960 0.025 0.000 0.067 244 G C -1.588 173.362 174.900 0.085 0.000 0.977 244 G CA 0.023 45.250 45.100 0.211 0.000 1.152 244 G HN 0.885 nan 8.290 nan 0.000 0.479 245 C N -0.871 118.442 119.300 0.022 0.000 3.288 245 C HA 0.891 5.366 4.460 0.025 0.000 0.318 245 C C -1.123 173.823 174.990 -0.073 0.000 1.356 245 C CA -0.463 58.535 59.018 -0.032 0.000 1.359 245 C CB 1.300 29.013 27.740 -0.045 0.000 1.688 245 C HN 1.134 nan 8.230 nan 0.000 0.467 246 E N 0.879 121.021 120.200 -0.096 0.000 2.234 246 E HA 0.651 5.016 4.350 0.025 0.000 0.266 246 E C -1.394 175.124 176.600 -0.137 0.000 0.877 246 E CA -0.628 55.707 56.400 -0.108 0.000 0.758 246 E CB 1.474 31.121 29.700 -0.088 0.000 1.170 246 E HN 0.690 nan 8.360 nan 0.000 0.415 247 I N 6.406 126.879 120.570 -0.162 0.000 2.291 247 I HA 0.082 4.267 4.170 0.025 0.000 0.292 247 I C 1.238 177.252 176.117 -0.173 0.000 1.064 247 I CA -0.122 61.051 61.300 -0.211 0.000 1.269 247 I CB 0.738 38.538 38.000 -0.332 0.000 1.418 247 I HN 0.628 nan 8.210 nan 0.000 0.485 248 L N 4.054 125.204 121.223 -0.122 0.000 2.141 248 L HA -0.095 4.260 4.340 0.025 0.000 0.209 248 L C 1.844 178.695 176.870 -0.032 0.000 1.094 248 L CA 1.179 55.979 54.840 -0.067 0.000 0.763 248 L CB -0.625 41.410 42.059 -0.042 0.000 0.908 248 L HN 0.742 nan 8.230 nan 0.000 0.437 249 T N -2.678 111.868 114.554 -0.014 0.000 3.243 249 T HA 0.266 4.631 4.350 0.025 0.000 0.264 249 T C 0.187 174.946 174.700 0.097 0.000 1.000 249 T CA -0.433 61.729 62.100 0.105 0.000 0.901 249 T CB -0.229 68.808 68.868 0.280 0.000 1.083 249 T HN -0.070 nan 8.240 nan 0.000 0.559 250 L N 2.484 123.644 121.223 -0.104 0.000 2.514 250 L HA 0.313 4.668 4.340 0.025 0.000 0.280 250 L C 0.443 177.350 176.870 0.061 0.000 1.223 250 L CA 0.525 55.310 54.840 -0.091 0.000 0.864 250 L CB 0.294 42.266 42.059 -0.146 0.000 1.118 250 L HN 0.257 nan 8.230 nan 0.000 0.494 251 R N 2.129 122.702 120.500 0.121 0.000 2.902 251 R HA 0.305 4.660 4.340 0.025 0.000 0.258 251 R C 1.142 177.484 176.300 0.070 0.000 1.071 251 R CA -0.889 55.273 56.100 0.103 0.000 1.024 251 R CB 1.436 31.813 30.300 0.128 0.000 1.184 251 R HN 0.384 nan 8.270 nan 0.000 0.492 252 K N 0.773 121.207 120.400 0.058 0.000 2.152 252 K HA -0.124 4.211 4.320 0.025 0.000 0.206 252 K C 1.142 177.769 176.600 0.046 0.000 1.048 252 K CA 2.000 58.312 56.287 0.042 0.000 0.933 252 K CB -0.537 31.987 32.500 0.039 0.000 0.721 252 K HN 0.751 nan 8.250 nan 0.000 0.447 253 D N -0.352 120.084 120.400 0.060 0.000 2.340 253 D HA -0.037 4.618 4.640 0.025 0.000 0.220 253 D C -0.091 176.260 176.300 0.085 0.000 1.039 253 D CA 0.041 54.077 54.000 0.059 0.000 0.866 253 D CB -0.196 40.632 40.800 0.047 0.000 0.913 253 D HN 0.186 nan 8.370 nan 0.000 0.523 254 D N 1.256 121.725 120.400 0.113 0.000 2.372 254 D HA 0.040 4.695 4.640 0.025 0.000 0.243 254 D C 1.009 177.374 176.300 0.109 0.000 1.121 254 D CA 0.532 54.641 54.000 0.182 0.000 0.898 254 D CB 1.653 42.562 40.800 0.182 0.000 1.202 254 D HN 0.154 nan 8.370 nan 0.000 0.428 255 T N -0.515 114.133 114.554 0.157 0.000 3.174 255 T HA 0.320 4.685 4.350 0.025 0.000 0.269 255 T C 0.629 175.263 174.700 -0.110 0.000 1.017 255 T CA -0.427 61.705 62.100 0.053 0.000 0.899 255 T CB -0.028 68.910 68.868 0.117 0.000 1.077 255 T HN 0.271 nan 8.240 nan 0.000 0.552 256 I N 2.139 122.530 120.570 -0.298 0.000 2.562 256 I HA 0.543 4.729 4.170 0.025 0.000 0.301 256 I C -2.505 173.444 176.117 -0.279 0.000 1.003 256 I CA -2.968 58.051 61.300 -0.468 0.000 1.127 256 I CB 2.254 39.641 38.000 -1.023 0.000 1.304 256 I HN -0.061 nan 8.210 nan 0.000 0.446 257 P HA 0.214 nan 4.420 nan 0.000 0.274 257 P C -0.135 177.056 177.300 -0.183 0.000 1.231 257 P CA -0.322 62.678 63.100 -0.167 0.000 0.790 257 P CB 1.060 32.676 31.700 -0.140 0.000 0.951 258 A N 2.822 125.553 122.820 -0.148 0.000 1.930 258 A HA -0.021 4.314 4.320 0.025 0.000 0.217 258 A C 0.985 178.485 177.584 -0.140 0.000 1.175 258 A CA 1.290 53.238 52.037 -0.148 0.000 0.627 258 A CB -0.528 18.405 19.000 -0.111 0.000 0.815 258 A HN 0.474 nan 8.150 nan 0.000 0.443 259 I N 0.512 121.008 120.570 -0.124 0.000 2.389 259 I HA 0.393 4.578 4.170 0.025 0.000 0.288 259 I C -0.989 175.048 176.117 -0.133 0.000 0.999 259 I CA -0.426 60.806 61.300 -0.114 0.000 1.129 259 I CB 1.277 39.223 38.000 -0.091 0.000 1.288 259 I HN 0.078 nan 8.210 nan 0.000 0.444 260 I N 5.803 126.288 120.570 -0.142 0.000 2.339 260 I HA 0.243 4.428 4.170 0.025 0.000 0.290 260 I C 0.203 176.176 176.117 -0.241 0.000 0.994 260 I CA -0.143 61.038 61.300 -0.199 0.000 1.191 260 I CB 1.575 39.458 38.000 -0.194 0.000 1.343 260 I HN 0.565 nan 8.210 nan 0.000 0.458 261 S N 4.952 120.476 115.700 -0.294 0.000 2.482 261 S HA 0.582 5.067 4.470 0.025 0.000 0.303 261 S C -0.643 173.729 174.600 -0.380 0.000 1.091 261 S CA -0.926 57.127 58.200 -0.247 0.000 1.057 261 S CB 1.330 64.456 63.200 -0.123 0.000 1.031 261 S HN 0.444 nan 8.310 nan 0.000 0.485 262 H N 0.839 119.896 119.070 -0.022 0.000 2.533 262 H HA 0.843 5.418 4.556 0.031 0.000 0.343 262 H C 0.311 175.631 175.328 -0.014 0.000 1.160 262 H CA 0.302 56.340 56.048 -0.017 0.000 1.218 262 H CB 1.688 31.443 29.762 -0.012 0.000 1.566 262 H HN 1.047 nan 8.280 nan 0.000 0.522 263 D N 0.000 120.463 120.400 0.105 0.000 6.856 263 D HA 0.000 4.655 4.640 0.025 0.000 0.175 263 D CA 0.000 54.031 54.000 0.052 0.000 0.868 263 D CB 0.000 40.813 40.800 0.022 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683